
 Pairs from center to site

center             site_B            number of pairs
    1 [Cr 3dxy]   1 Al           13
               no        px            py            pz           |p|               weight
max shells:       3
shell       1 of total       3 pairs       1
                 1     0.000000      0.000000      5.021445      5.021445   :       1.0000
shell       2 of total       3 pairs       6
                 2    -7.780163     -4.491879      5.021445     10.291881   :       1.0000
                 3    -7.780163      4.491879      5.021445     10.291881   :       1.0000
                 4     0.000000     -8.983758      5.021445     10.291881   :       1.0000
                 5     0.000000      8.983758      5.021445     10.291881   :       1.0000
                 6     7.780163     -4.491879      5.021445     10.291881   :       1.0000
                 7     7.780163      4.491879      5.021445     10.291881   :       1.0000
shell       3 of total       3 pairs       6
                 8   -15.560325     -0.000000      5.021445     16.350493   :       1.0000
                 9    -7.780163    -13.475637      5.021445     16.350493   :       1.0000
                10    -7.780163     13.475637      5.021445     16.350493   :       1.0000
                11     7.780163    -13.475637      5.021445     16.350493   :       1.0000
                12     7.780163     13.475637      5.021445     16.350493   :       1.0000
                13    15.560325      0.000000      5.021445     16.350493   :       1.0000
center             site_B            number of pairs
    1 [Cr 3dxy]   2 Al           14
               no        px            py            pz           |p|               weight
max shells:       2
shell       1 of total       2 pairs       2
                 1     0.000000      0.000000    -12.273771     12.273771   :       1.0000
                 2     0.000000      0.000000     12.273771     12.273771   :       1.0000
shell       2 of total       2 pairs      12
                 3    -7.780163     -4.491879    -12.273771     15.210305   :       1.0000
                 4    -7.780163     -4.491879     12.273771     15.210305   :       1.0000
                 5    -7.780163      4.491879    -12.273771     15.210305   :       1.0000
                 6    -7.780163      4.491879     12.273771     15.210305   :       1.0000
                 7     0.000000     -8.983758    -12.273771     15.210305   :       1.0000
                 8     0.000000     -8.983758     12.273771     15.210305   :       1.0000
                 9     0.000000      8.983758    -12.273771     15.210305   :       1.0000
                10     0.000000      8.983758     12.273771     15.210305   :       1.0000
                11     7.780163     -4.491879    -12.273771     15.210305   :       1.0000
                12     7.780163     -4.491879     12.273771     15.210305   :       1.0000
                13     7.780163      4.491879    -12.273771     15.210305   :       1.0000
                14     7.780163      4.491879     12.273771     15.210305   :       1.0000
center             site_B            number of pairs
    1 [Cr 3dxy]   3 Cr           19
               no        px            py            pz           |p|               weight
max shells:       4
shell       1 of total       4 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :       1.0000
shell       2 of total       4 pairs       6
                 2    -7.780163     -4.491879      0.000000      8.983758   :       1.0000
                 3    -7.780163      4.491879      0.000000      8.983758   :       1.0000
                 4     0.000000     -8.983758      0.000000      8.983758   :       1.0000
                 5     0.000000      8.983758      0.000000      8.983758   :       1.0000
                 6     7.780163     -4.491879      0.000000      8.983758   :       1.0000
                 7     7.780163      4.491879      0.000000      8.983758   :       1.0000
shell       3 of total       4 pairs       6
                 8   -15.560325     -0.000000      0.000000     15.560325   :       1.0000
                 9    -7.780163    -13.475637      0.000000     15.560325   :       1.0000
                10    -7.780163     13.475637      0.000000     15.560325   :       1.0000
                11     7.780163    -13.475637      0.000000     15.560325   :       1.0000
                12     7.780163     13.475637      0.000000     15.560325   :       1.0000
                13    15.560325      0.000000      0.000000     15.560325   :       1.0000
shell       4 of total       4 pairs       6
                14   -15.560325     -8.983758      0.000000     17.967516   :       1.0000
                15   -15.560325      8.983758      0.000000     17.967516   :       1.0000
                16     0.000000    -17.967516      0.000000     17.967516   :       1.0000
                17     0.000000     17.967516      0.000000     17.967516   :       1.0000
                18    15.560325     -8.983758      0.000000     17.967516   :       1.0000
                19    15.560325      8.983758      0.000000     17.967516   :       1.0000
center             site_B            number of pairs
    1 [Cr 3dxy]   4 Al           14
               no        px            py            pz           |p|               weight
max shells:       4
shell       1 of total       4 pairs       1
                 1     0.000000      0.000000     -7.252326      7.252326   :       1.0000
shell       2 of total       4 pairs       6
                 2    -7.780163     -4.491879     -7.252326     11.545741   :       1.0000
                 3    -7.780163      4.491879     -7.252326     11.545741   :       1.0000
                 4     0.000000     -8.983758     -7.252326     11.545741   :       1.0000
                 5     0.000000      8.983758     -7.252326     11.545741   :       1.0000
                 6     7.780163     -4.491879     -7.252326     11.545741   :       1.0000
                 7     7.780163      4.491879     -7.252326     11.545741   :       1.0000
shell       3 of total       4 pairs       6
                 8   -15.560325     -0.000000     -7.252326     17.167410   :       1.0000
                 9    -7.780163    -13.475637     -7.252326     17.167410   :       1.0000
                10    -7.780163     13.475637     -7.252326     17.167410   :       1.0000
                11     7.780163    -13.475637     -7.252326     17.167410   :       1.0000
                12     7.780163     13.475637     -7.252326     17.167410   :       1.0000
                13    15.560325      0.000000     -7.252326     17.167410   :       1.0000
shell       4 of total       4 pairs       1
                14     0.000000      0.000000     17.295216     17.295216   :       1.0000
center             site_B            number of pairs
    1 [Cr 3dxy]   5 Al           18
               no        px            py            pz           |p|               weight
max shells:       5
shell       1 of total       5 pairs       3
                 1    -2.593388     -4.491879    -11.343665     12.473226   :       1.0000
                 2    -2.593388      4.491879    -11.343665     12.473226   :       1.0000
                 3     5.186775      0.000000    -11.343665     12.473226   :       1.0000
shell       2 of total       5 pairs       3
                 4    -2.593388     -4.491879     13.203878     14.186085   :       1.0000
                 5    -2.593388      4.491879     13.203878     14.186085   :       1.0000
                 6     5.186775      0.000000     13.203878     14.186085   :       1.0000
shell       3 of total       5 pairs       3
                 7   -10.373550     -0.000000    -11.343665     15.371704   :       1.0000
                 8     5.186775     -8.983758    -11.343665     15.371704   :       1.0000
                 9     5.186775      8.983758    -11.343665     15.371704   :       1.0000
shell       4 of total       5 pairs       3
                10   -10.373550     -0.000000     13.203878     16.791454   :       1.0000
                11     5.186775     -8.983758     13.203878     16.791454   :       1.0000
                12     5.186775      8.983758     13.203878     16.791454   :       1.0000
shell       5 of total       5 pairs       6
                13   -10.373550     -8.983758    -11.343665     17.804415   :       1.0000
                14   -10.373550      8.983758    -11.343665     17.804415   :       1.0000
                15    -2.593388    -13.475637    -11.343665     17.804415   :       1.0000
                16    -2.593388     13.475637    -11.343665     17.804415   :       1.0000
                17    12.966938     -4.491879    -11.343665     17.804415   :       1.0000
                18    12.966938      4.491879    -11.343665     17.804415   :       1.0000
center             site_B            number of pairs
    1 [Cr 3dxy]   6 Al           12
               no        px            py            pz           |p|               weight
max shells:       3
shell       1 of total       3 pairs       3
                 1    -2.593388     -4.491879     -4.091339      6.606186   :       1.0000
                 2    -2.593388      4.491879     -4.091339      6.606186   :       1.0000
                 3     5.186775      0.000000     -4.091339      6.606186   :       1.0000
shell       2 of total       3 pairs       3
                 4   -10.373550     -0.000000     -4.091339     11.151215   :       1.0000
                 5     5.186775     -8.983758     -4.091339     11.151215   :       1.0000
                 6     5.186775      8.983758     -4.091339     11.151215   :       1.0000
shell       3 of total       3 pairs       6
                 7   -10.373550     -8.983758     -4.091339     14.319829   :       1.0000
                 8   -10.373550      8.983758     -4.091339     14.319829   :       1.0000
                 9    -2.593388    -13.475637     -4.091339     14.319829   :       1.0000
                10    -2.593388     13.475637     -4.091339     14.319829   :       1.0000
                11    12.966938     -4.491879     -4.091339     14.319829   :       1.0000
                12    12.966938      4.491879     -4.091339     14.319829   :       1.0000
center             site_B            number of pairs
    1 [Cr 3dxy]   7 Al           15
               no        px            py            pz           |p|               weight
max shells:       4
shell       1 of total       4 pairs       3
                 1    -2.593388     -4.491879      8.182432      9.687870   :       1.0000
                 2    -2.593388      4.491879      8.182432      9.687870   :       1.0000
                 3     5.186775      0.000000      8.182432      9.687870   :       1.0000
shell       2 of total       4 pairs       3
                 4   -10.373550     -0.000000      8.182432     13.212219   :       1.0000
                 5     5.186775     -8.983758      8.182432     13.212219   :       1.0000
                 6     5.186775      8.983758      8.182432     13.212219   :       1.0000
shell       3 of total       4 pairs       6
                 7   -10.373550     -8.983758      8.182432     15.977192   :       1.0000
                 8   -10.373550      8.983758      8.182432     15.977192   :       1.0000
                 9    -2.593388    -13.475637      8.182432     15.977192   :       1.0000
                10    -2.593388     13.475637      8.182432     15.977192   :       1.0000
                11    12.966938     -4.491879      8.182432     15.977192   :       1.0000
                12    12.966938      4.491879      8.182432     15.977192   :       1.0000
shell       4 of total       4 pairs       3
                13    -2.593388     -4.491879    -16.365110     17.167395   :       1.0000
                14    -2.593388      4.491879    -16.365110     17.167395   :       1.0000
                15     5.186775      0.000000    -16.365110     17.167395   :       1.0000
center             site_B            number of pairs
    1 [Cr 3dxy]   8 Al           12
               no        px            py            pz           |p|               weight
max shells:       3
shell       1 of total       3 pairs       3
                 1    -2.593388     -4.491879      0.930106      5.269510   :       1.0000
                 2    -2.593388      4.491879      0.930106      5.269510   :       1.0000
                 3     5.186775      0.000000      0.930106      5.269510   :       1.0000
shell       2 of total       3 pairs       3
                 4   -10.373550     -0.000000      0.930106     10.415164   :       1.0000
                 5     5.186775     -8.983758      0.930106     10.415164   :       1.0000
                 6     5.186775      8.983758      0.930106     10.415164   :       1.0000
shell       3 of total       3 pairs       6
                 7   -10.373550     -8.983758      0.930106     13.754401   :       1.0000
                 8   -10.373550      8.983758      0.930106     13.754401   :       1.0000
                 9    -2.593388    -13.475637      0.930106     13.754401   :       1.0000
                10    -2.593388     13.475637      0.930106     13.754401   :       1.0000
                11    12.966938     -4.491879      0.930106     13.754401   :       1.0000
                12    12.966938      4.491879      0.930106     13.754401   :       1.0000
center             site_B            number of pairs
    1 [Cr 3dxy]   9 Al           12
               no        px            py            pz           |p|               weight
max shells:       3
shell       1 of total       3 pairs       3
                 1    -5.186775     -0.000000     -3.160987      6.074082   :       1.0000
                 2     2.593388     -4.491879     -3.160987      6.074082   :       1.0000
                 3     2.593388      4.491879     -3.160987      6.074082   :       1.0000
shell       2 of total       3 pairs       3
                 4    -5.186775     -8.983758     -3.160987     10.844463   :       1.0000
                 5    -5.186775      8.983758     -3.160987     10.844463   :       1.0000
                 6    10.373550      0.000000     -3.160987     10.844463   :       1.0000
shell       3 of total       3 pairs       6
                 7   -12.966938     -4.491879     -3.160987     14.082269   :       1.0000
                 8   -12.966938      4.491879     -3.160987     14.082269   :       1.0000
                 9     2.593388    -13.475637     -3.160987     14.082269   :       1.0000
                10     2.593388     13.475637     -3.160987     14.082269   :       1.0000
                11    10.373550     -8.983758     -3.160987     14.082269   :       1.0000
                12    10.373550      8.983758     -3.160987     14.082269   :       1.0000
center             site_B            number of pairs
    1 [Cr 3dxy]  10 Al           12
               no        px            py            pz           |p|               weight
max shells:       3
shell       1 of total       3 pairs       3
                 1    -5.186775     -0.000000      4.091339      6.606186   :       1.0000
                 2     2.593388     -4.491879      4.091339      6.606186   :       1.0000
                 3     2.593388      4.491879      4.091339      6.606186   :       1.0000
shell       2 of total       3 pairs       3
                 4    -5.186775     -8.983758      4.091339     11.151215   :       1.0000
                 5    -5.186775      8.983758      4.091339     11.151215   :       1.0000
                 6    10.373550      0.000000      4.091339     11.151215   :       1.0000
shell       3 of total       3 pairs       6
                 7   -12.966938     -4.491879      4.091339     14.319829   :       1.0000
                 8   -12.966938      4.491879      4.091339     14.319829   :       1.0000
                 9     2.593388    -13.475637      4.091339     14.319829   :       1.0000
                10     2.593388     13.475637      4.091339     14.319829   :       1.0000
                11    10.373550     -8.983758      4.091339     14.319829   :       1.0000
                12    10.373550      8.983758      4.091339     14.319829   :       1.0000
center             site_B            number of pairs
    1 [Cr 3dxy]  11 Al           15
               no        px            py            pz           |p|               weight
max shells:       4
shell       1 of total       4 pairs       3
                 1    -5.186775     -0.000000     -8.182432      9.687870   :       1.0000
                 2     2.593388     -4.491879     -8.182432      9.687870   :       1.0000
                 3     2.593388      4.491879     -8.182432      9.687870   :       1.0000
shell       2 of total       4 pairs       3
                 4    -5.186775     -8.983758     -8.182432     13.212219   :       1.0000
                 5    -5.186775      8.983758     -8.182432     13.212219   :       1.0000
                 6    10.373550      0.000000     -8.182432     13.212219   :       1.0000
shell       3 of total       4 pairs       6
                 7   -12.966938     -4.491879     -8.182432     15.977192   :       1.0000
                 8   -12.966938      4.491879     -8.182432     15.977192   :       1.0000
                 9     2.593388    -13.475637     -8.182432     15.977192   :       1.0000
                10     2.593388     13.475637     -8.182432     15.977192   :       1.0000
                11    10.373550     -8.983758     -8.182432     15.977192   :       1.0000
                12    10.373550      8.983758     -8.182432     15.977192   :       1.0000
shell       4 of total       4 pairs       3
                13    -5.186775     -0.000000     16.365110     17.167395   :       1.0000
                14     2.593388     -4.491879     16.365110     17.167395   :       1.0000
                15     2.593388      4.491879     16.365110     17.167395   :       1.0000
center             site_B            number of pairs
    1 [Cr 3dxy]  12 Al           15
               no        px            py            pz           |p|               weight
max shells:       4
shell       1 of total       4 pairs       3
                 1    -5.186775     -0.000000      9.112784     10.485489   :       1.0000
                 2     2.593388     -4.491879      9.112784     10.485489   :       1.0000
                 3     2.593388      4.491879      9.112784     10.485489   :       1.0000
shell       2 of total       4 pairs       3
                 4    -5.186775     -8.983758      9.112784     13.807729   :       1.0000
                 5    -5.186775      8.983758      9.112784     13.807729   :       1.0000
                 6    10.373550      0.000000      9.112784     13.807729   :       1.0000
shell       3 of total       4 pairs       3
                 7    -5.186775     -0.000000    -15.434758     16.282948   :       1.0000
                 8     2.593388     -4.491879    -15.434758     16.282948   :       1.0000
                 9     2.593388      4.491879    -15.434758     16.282948   :       1.0000
shell       4 of total       4 pairs       6
                10   -12.966938     -4.491879      9.112784     16.473047   :       1.0000
                11   -12.966938      4.491879      9.112784     16.473047   :       1.0000
                12     2.593388    -13.475637      9.112784     16.473047   :       1.0000
                13     2.593388     13.475637      9.112784     16.473047   :       1.0000
                14    10.373550     -8.983758      9.112784     16.473047   :       1.0000
                15    10.373550      8.983758      9.112784     16.473047   :       1.0000
center             site_B            number of pairs
    1 [Cr 3dxy]  13 O            14
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     2.383842     -1.376312      2.510723      3.725676   :       1.0000
shell       2 of total       9 pairs       1
                 2    -5.396321      3.115567      2.510723      6.717944   :       1.0000
shell       3 of total       9 pairs       2
                 3    -5.396321     -5.868191      2.510723      8.358210   :       1.0000
                 4     2.383842      7.607446      2.510723      8.358210   :       1.0000
shell       4 of total       9 pairs       2
                 5     2.383842    -10.360070      2.510723     10.923254   :       1.0000
                 6    10.164004      3.115567      2.510723     10.923254   :       1.0000
shell       5 of total       9 pairs       1
                 7    10.164004     -5.868191      2.510723     12.001932   :       1.0000
shell       6 of total       9 pairs       2
                 8   -13.176483     -1.376312      2.510723     13.483979   :       1.0000
                 9    -5.396321     12.099325      2.510723     13.483979   :       1.0000
shell       7 of total       9 pairs       1
                10   -13.176483      7.607446      2.510723     15.420658   :       1.0000
shell       8 of total       9 pairs       2
                11    -5.396321    -14.851949      2.510723     16.000137   :       1.0000
                12    10.164004     12.099325      2.510723     16.000137   :       1.0000
shell       9 of total       9 pairs       2
                13   -13.176483    -10.360070      2.510723     16.948584   :       1.0000
                14     2.383842     16.591204      2.510723     16.948584   :       1.0000
center             site_B            number of pairs
    1 [Cr 3dxy]  14 O            14
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1    -2.383842     -1.376312      2.510723      3.725676   :       1.0000
shell       2 of total       9 pairs       1
                 2     5.396321      3.115567      2.510723      6.717944   :       1.0000
shell       3 of total       9 pairs       2
                 3    -2.383842      7.607446      2.510723      8.358210   :       1.0000
                 4     5.396321     -5.868191      2.510723      8.358210   :       1.0000
shell       4 of total       9 pairs       2
                 5   -10.164004      3.115567      2.510723     10.923254   :       1.0000
                 6    -2.383842    -10.360070      2.510723     10.923254   :       1.0000
shell       5 of total       9 pairs       1
                 7   -10.164004     -5.868191      2.510723     12.001932   :       1.0000
shell       6 of total       9 pairs       2
                 8     5.396321     12.099325      2.510723     13.483979   :       1.0000
                 9    13.176483     -1.376312      2.510723     13.483979   :       1.0000
shell       7 of total       9 pairs       1
                10    13.176483      7.607446      2.510723     15.420658   :       1.0000
shell       8 of total       9 pairs       2
                11   -10.164004     12.099325      2.510723     16.000137   :       1.0000
                12     5.396321    -14.851949      2.510723     16.000137   :       1.0000
shell       9 of total       9 pairs       2
                13    -2.383842     16.591204      2.510723     16.948584   :       1.0000
                14    13.176483    -10.360070      2.510723     16.948584   :       1.0000
center             site_B            number of pairs
    1 [Cr 3dxy]  15 O            14
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     0.000000      2.752623      2.510723      3.725676   :       1.0000
shell       2 of total       9 pairs       1
                 2     0.000000     -6.231135      2.510723      6.717944   :       1.0000
shell       3 of total       9 pairs       2
                 3    -7.780163     -1.739256      2.510723      8.358210   :       1.0000
                 4     7.780163     -1.739256      2.510723      8.358210   :       1.0000
shell       4 of total       9 pairs       2
                 5    -7.780163      7.244502      2.510723     10.923254   :       1.0000
                 6     7.780163      7.244502      2.510723     10.923254   :       1.0000
shell       5 of total       9 pairs       1
                 7     0.000000     11.736381      2.510723     12.001932   :       1.0000
shell       6 of total       9 pairs       2
                 8    -7.780163    -10.723014      2.510723     13.483979   :       1.0000
                 9     7.780163    -10.723014      2.510723     13.483979   :       1.0000
shell       7 of total       9 pairs       1
                10     0.000000    -15.214893      2.510723     15.420658   :       1.0000
shell       8 of total       9 pairs       2
                11   -15.560325      2.752623      2.510723     16.000137   :       1.0000
                12    15.560325      2.752623      2.510723     16.000137   :       1.0000
shell       9 of total       9 pairs       2
                13   -15.560325     -6.231135      2.510723     16.948584   :       1.0000
                14    15.560325     -6.231135      2.510723     16.948584   :       1.0000
center             site_B            number of pairs
    1 [Cr 3dxy]  16 O            13
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1    -2.383842      1.376312     -9.763049     10.143671   :       1.0000
shell       2 of total       9 pairs       1
                 2     5.396321     -3.115567     -9.763049     11.582062   :       1.0000
shell       3 of total       9 pairs       2
                 3    -2.383842     -7.607446     -9.763049     12.604486   :       1.0000
                 4     5.396321      5.868191     -9.763049     12.604486   :       1.0000
shell       4 of total       9 pairs       2
                 5   -10.164004     -3.115567     -9.763049     14.433671   :       1.0000
                 6    -2.383842     10.360070     -9.763049     14.433671   :       1.0000
shell       5 of total       9 pairs       1
                 7    -2.383842      1.376312     14.784494     15.038557   :       1.0000
shell       6 of total       9 pairs       1
                 8   -10.164004      5.868191     -9.763049     15.266295   :       1.0000
shell       7 of total       9 pairs       1
                 9     5.396321     -3.115567     14.784494     16.043949   :       1.0000
shell       8 of total       9 pairs       2
                10     5.396321    -12.099325     -9.763049     16.456946   :       1.0000
                11    13.176483      1.376312     -9.763049     16.456946   :       1.0000
shell       9 of total       9 pairs       2
                12    -2.383842     -7.607446     14.784494     16.796940   :       1.0000
                13     5.396321      5.868191     14.784494     16.796940   :       1.0000
center             site_B            number of pairs
    1 [Cr 3dxy]  17 O            13
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     2.383842      1.376312     -9.763049     10.143671   :       1.0000
shell       2 of total       9 pairs       1
                 2    -5.396321     -3.115567     -9.763049     11.582062   :       1.0000
shell       3 of total       9 pairs       2
                 3    -5.396321      5.868191     -9.763049     12.604486   :       1.0000
                 4     2.383842     -7.607446     -9.763049     12.604486   :       1.0000
shell       4 of total       9 pairs       2
                 5     2.383842     10.360070     -9.763049     14.433671   :       1.0000
                 6    10.164004     -3.115567     -9.763049     14.433671   :       1.0000
shell       5 of total       9 pairs       1
                 7     2.383842      1.376312     14.784494     15.038557   :       1.0000
shell       6 of total       9 pairs       1
                 8    10.164004      5.868191     -9.763049     15.266295   :       1.0000
shell       7 of total       9 pairs       1
                 9    -5.396321     -3.115567     14.784494     16.043949   :       1.0000
shell       8 of total       9 pairs       2
                10   -13.176483      1.376312     -9.763049     16.456946   :       1.0000
                11    -5.396321    -12.099325     -9.763049     16.456946   :       1.0000
shell       9 of total       9 pairs       2
                12    -5.396321      5.868191     14.784494     16.796940   :       1.0000
                13     2.383842     -7.607446     14.784494     16.796940   :       1.0000
center             site_B            number of pairs
    1 [Cr 3dxy]  18 O            13
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     0.000000     -2.752623     -9.763049     10.143671   :       1.0000
shell       2 of total       9 pairs       1
                 2     0.000000      6.231135     -9.763049     11.582062   :       1.0000
shell       3 of total       9 pairs       2
                 3    -7.780163      1.739256     -9.763049     12.604486   :       1.0000
                 4     7.780163      1.739256     -9.763049     12.604486   :       1.0000
shell       4 of total       9 pairs       2
                 5    -7.780163     -7.244502     -9.763049     14.433671   :       1.0000
                 6     7.780163     -7.244502     -9.763049     14.433671   :       1.0000
shell       5 of total       9 pairs       1
                 7     0.000000     -2.752623     14.784494     15.038557   :       1.0000
shell       6 of total       9 pairs       1
                 8     0.000000    -11.736381     -9.763049     15.266295   :       1.0000
shell       7 of total       9 pairs       1
                 9     0.000000      6.231135     14.784494     16.043949   :       1.0000
shell       8 of total       9 pairs       2
                10    -7.780163     10.723014     -9.763049     16.456946   :       1.0000
                11     7.780163     10.723014     -9.763049     16.456946   :       1.0000
shell       9 of total       9 pairs       2
                12    -7.780163      1.739256     14.784494     16.796940   :       1.0000
                13     7.780163      1.739256     14.784494     16.796940   :       1.0000
center             site_B            number of pairs
    1 [Cr 3dxy]  19 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -0.209286      3.115418     10.693237     11.139791   :       1.0000
shell       2 of total      15 pairs       1
                 2    -0.209286     -5.868340     10.693237     12.199448   :       1.0000
shell       3 of total      15 pairs       1
                 3     7.570876     -1.376461     10.693237     13.174146   :       1.0000
shell       4 of total      15 pairs       1
                 4    -7.989449     -1.376461     10.693237     13.419063   :       1.0000
shell       5 of total      15 pairs       1
                 5    -0.209286      3.115418    -13.854306     14.201810   :       1.0000
shell       6 of total      15 pairs       1
                 6    -0.209286     -5.868340    -13.854306     15.047359   :       1.0000
shell       7 of total      15 pairs       1
                 7     7.570876      7.607297     10.693237     15.150394   :       1.0000
shell       8 of total      15 pairs       1
                 8    -7.989449      7.607297     10.693237     15.363840   :       1.0000
shell       9 of total      15 pairs       1
                 9     7.570876     -1.376461    -13.854306     15.847858   :       1.0000
shell      10 of total      15 pairs       1
                10    -7.989449     -1.376461    -13.854306     16.052032   :       1.0000
shell      11 of total      15 pairs       1
                11    -0.209286     12.099176     10.693237     16.148658   :       1.0000
shell      12 of total      15 pairs       1
                12     7.570876    -10.360219     10.693237     16.703222   :       1.0000
shell      13 of total      15 pairs       1
                13    -7.989449    -10.360219     10.693237     16.897064   :       1.0000
shell      14 of total      15 pairs       1
                14     7.570876      7.607297    -13.854306     17.525151   :       1.0000
shell      15 of total      15 pairs       1
                15    -7.989449      7.607297    -13.854306     17.709998   :       1.0000
center             site_B            number of pairs
    1 [Cr 3dxy]  20 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.802674     -1.376461     10.693237     11.139791   :       1.0000
shell       2 of total      15 pairs       1
                 2    -4.977489      3.115418     10.693237     12.199448   :       1.0000
shell       3 of total      15 pairs       1
                 3    -4.977489     -5.868340     10.693237     13.174146   :       1.0000
shell       4 of total      15 pairs       1
                 4     2.802674      7.607297     10.693237     13.419063   :       1.0000
shell       5 of total      15 pairs       1
                 5     2.802674     -1.376461    -13.854306     14.201810   :       1.0000
shell       6 of total      15 pairs       1
                 6    -4.977489      3.115418    -13.854306     15.047359   :       1.0000
shell       7 of total      15 pairs       1
                 7     2.802674    -10.360219     10.693237     15.150394   :       1.0000
shell       8 of total      15 pairs       1
                 8    10.582837      3.115418     10.693237     15.363840   :       1.0000
shell       9 of total      15 pairs       1
                 9    -4.977489     -5.868340    -13.854306     15.847858   :       1.0000
shell      10 of total      15 pairs       1
                10     2.802674      7.607297    -13.854306     16.052032   :       1.0000
shell      11 of total      15 pairs       1
                11    10.582837     -5.868340     10.693237     16.148658   :       1.0000
shell      12 of total      15 pairs       1
                12   -12.757651     -1.376461     10.693237     16.703222   :       1.0000
shell      13 of total      15 pairs       1
                13    -4.977489     12.099176     10.693237     16.897064   :       1.0000
shell      14 of total      15 pairs       1
                14     2.802674    -10.360219    -13.854306     17.525151   :       1.0000
shell      15 of total      15 pairs       1
                15    10.582837      3.115418    -13.854306     17.709998   :       1.0000
center             site_B            number of pairs
    1 [Cr 3dxy]  21 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.593388     -1.738956     10.693237     11.139791   :       1.0000
shell       2 of total      15 pairs       1
                 2     5.186775      2.752923     10.693237     12.199448   :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.593388      7.244802     10.693237     13.174146   :       1.0000
shell       4 of total      15 pairs       1
                 4     5.186775     -6.230835     10.693237     13.419063   :       1.0000
shell       5 of total      15 pairs       1
                 5    -2.593388     -1.738956    -13.854306     14.201810   :       1.0000
shell       6 of total      15 pairs       1
                 6     5.186775      2.752923    -13.854306     15.047359   :       1.0000
shell       7 of total      15 pairs       1
                 7   -10.373550      2.752923     10.693237     15.150394   :       1.0000
shell       8 of total      15 pairs       1
                 8    -2.593388    -10.722714     10.693237     15.363840   :       1.0000
shell       9 of total      15 pairs       1
                 9    -2.593388      7.244802    -13.854306     15.847858   :       1.0000
shell      10 of total      15 pairs       1
                10     5.186775     -6.230835    -13.854306     16.052032   :       1.0000
shell      11 of total      15 pairs       1
                11   -10.373550     -6.230835     10.693237     16.148658   :       1.0000
shell      12 of total      15 pairs       1
                12     5.186775     11.736681     10.693237     16.703222   :       1.0000
shell      13 of total      15 pairs       1
                13    12.966938     -1.738956     10.693237     16.897064   :       1.0000
shell      14 of total      15 pairs       1
                14   -10.373550      2.752923    -13.854306     17.525151   :       1.0000
shell      15 of total      15 pairs       1
                15    -2.593388    -10.722714    -13.854306     17.709998   :       1.0000
center             site_B            number of pairs
    1 [Cr 3dxy]  22 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.803193      1.376162     -1.580534      3.499971   :       1.0000
shell       2 of total      14 pairs       1
                 2    -4.976970     -3.115717     -1.580534      6.080790   :       1.0000
shell       3 of total      14 pairs       1
                 3    -4.976970      5.868041     -1.580534      7.855076   :       1.0000
shell       4 of total      14 pairs       1
                 4     2.803193     -7.607596     -1.580534      8.260236   :       1.0000
shell       5 of total      14 pairs       1
                 5     2.803193     10.359920     -1.580534     10.848222   :       1.0000
shell       6 of total      14 pairs       1
                 6    10.583355     -3.115717     -1.580534     11.145097   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.583355      5.868041     -1.580534     12.204073   :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.757133      1.376162     -1.580534     12.928122   :       1.0000
shell       9 of total      14 pairs       1
                 9    -4.976970    -12.099475     -1.580534     13.178225   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.757133     -7.607596     -1.580534     14.937136   :       1.0000
shell      11 of total      14 pairs       1
                11    -4.976970     14.851799     -1.580534     15.743070   :       1.0000
shell      12 of total      14 pairs       1
                12    10.583355    -12.099475     -1.580534     16.152486   :       1.0000
shell      13 of total      14 pairs       1
                13   -12.757133     10.359920     -1.580534     16.509708   :       1.0000
shell      14 of total      14 pairs       1
                14     2.803193    -16.591354     -1.580534     16.900562   :       1.0000
center             site_B            number of pairs
    1 [Cr 3dxy]  23 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209805     -3.115717     -1.580534      3.499971   :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209805      5.868041     -1.580534      6.080790   :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570358      1.376162     -1.580534      7.855076   :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989968      1.376162     -1.580534      8.260236   :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570358     -7.607596     -1.580534     10.848222   :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989968     -7.607596     -1.580534     11.145097   :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209805    -12.099475     -1.580534     12.204073   :       1.0000
shell       8 of total      14 pairs       1
                 8     7.570358     10.359920     -1.580534     12.928122   :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.989968     10.359920     -1.580534     13.178225   :       1.0000
shell      10 of total      14 pairs       1
                10    -0.209805     14.851799     -1.580534     14.937136   :       1.0000
shell      11 of total      14 pairs       1
                11    15.350520     -3.115717     -1.580534     15.743070   :       1.0000
shell      12 of total      14 pairs       1
                12   -15.770130     -3.115717     -1.580534     16.152486   :       1.0000
shell      13 of total      14 pairs       1
                13    15.350520      5.868041     -1.580534     16.509708   :       1.0000
shell      14 of total      14 pairs       1
                14   -15.770130      5.868041     -1.580534     16.900562   :       1.0000
center             site_B            number of pairs
    1 [Cr 3dxy]  24 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593388      1.739555     -1.580534      3.499971   :       1.0000
shell       2 of total      14 pairs       1
                 2     5.186775     -2.752324     -1.580534      6.080790   :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.593388     -7.244203     -1.580534      7.855076   :       1.0000
shell       4 of total      14 pairs       1
                 4     5.186775      6.231434     -1.580534      8.260236   :       1.0000
shell       5 of total      14 pairs       1
                 5   -10.373550     -2.752324     -1.580534     10.848222   :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.593388     10.723313     -1.580534     11.145097   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373550      6.231434     -1.580534     12.204073   :       1.0000
shell       8 of total      14 pairs       1
                 8     5.186775    -11.736082     -1.580534     12.928122   :       1.0000
shell       9 of total      14 pairs       1
                 9    12.966938      1.739555     -1.580534     13.178225   :       1.0000
shell      10 of total      14 pairs       1
                10    12.966938     -7.244203     -1.580534     14.937136   :       1.0000
shell      11 of total      14 pairs       1
                11   -10.373550    -11.736082     -1.580534     15.743070   :       1.0000
shell      12 of total      14 pairs       1
                12     5.186775     15.215192     -1.580534     16.152486   :       1.0000
shell      13 of total      14 pairs       1
                13    -2.593388    -16.227961     -1.580534     16.509708   :       1.0000
shell      14 of total      14 pairs       1
                14    12.966938     10.723313     -1.580534     16.900562   :       1.0000
center             site_B            number of pairs
    1 [Cr 3dxy]  25 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.803193     -1.376162     -5.671791      6.474637   :       1.0000
shell       2 of total      14 pairs       1
                 2     4.976970      3.115717     -5.671791      8.163770   :       1.0000
shell       3 of total      14 pairs       1
                 3     4.976970     -5.868041     -5.671791      9.558941   :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.803193      7.607596     -5.671791      9.894576   :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.803193    -10.359920     -5.671791     12.138989   :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.583355      3.115717     -5.671791     12.405012   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.583355     -5.868041     -5.671791     13.364525   :       1.0000
shell       8 of total      14 pairs       1
                 8    12.757133     -1.376162     -5.671791     14.028809   :       1.0000
shell       9 of total      14 pairs       1
                 9     4.976970     12.099475     -5.671791     14.259619   :       1.0000
shell      10 of total      14 pairs       1
                10    12.757133      7.607596     -5.671791     15.899345   :       1.0000
shell      11 of total      14 pairs       1
                11     4.976970    -14.851799     -5.671791     16.658793   :       1.0000
shell      12 of total      14 pairs       1
                12   -10.583355     12.099475     -5.671791     17.046229   :       1.0000
shell      13 of total      14 pairs       1
                13    12.757133    -10.359920     -5.671791     17.385097   :       1.0000
shell      14 of total      14 pairs       1
                14    -2.803193     16.591354     -5.671791     17.756693   :       1.0000
center             site_B            number of pairs
    1 [Cr 3dxy]  26 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209805      3.115717     -5.671791      6.474637   :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209805     -5.868041     -5.671791      8.163770   :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570358     -1.376162     -5.671791      9.558941   :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989968     -1.376162     -5.671791      9.894576   :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570358      7.607596     -5.671791     12.138989   :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989968      7.607596     -5.671791     12.405012   :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209805     12.099475     -5.671791     13.364525   :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.570358    -10.359920     -5.671791     14.028809   :       1.0000
shell       9 of total      14 pairs       1
                 9     7.989968    -10.359920     -5.671791     14.259619   :       1.0000
shell      10 of total      14 pairs       1
                10     0.209805    -14.851799     -5.671791     15.899345   :       1.0000
shell      11 of total      14 pairs       1
                11   -15.350520      3.115717     -5.671791     16.658793   :       1.0000
shell      12 of total      14 pairs       1
                12    15.770130      3.115717     -5.671791     17.046229   :       1.0000
shell      13 of total      14 pairs       1
                13   -15.350520     -5.868041     -5.671791     17.385097   :       1.0000
shell      14 of total      14 pairs       1
                14    15.770130     -5.868041     -5.671791     17.756693   :       1.0000
center             site_B            number of pairs
    1 [Cr 3dxy]  27 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593388     -1.739555     -5.671791      6.474637   :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.186775      2.752324     -5.671791      8.163770   :       1.0000
shell       3 of total      14 pairs       1
                 3     2.593388      7.244203     -5.671791      9.558941   :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.186775     -6.231434     -5.671791      9.894576   :       1.0000
shell       5 of total      14 pairs       1
                 5    10.373550      2.752324     -5.671791     12.138989   :       1.0000
shell       6 of total      14 pairs       1
                 6     2.593388    -10.723313     -5.671791     12.405012   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373550     -6.231434     -5.671791     13.364525   :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.186775     11.736082     -5.671791     14.028809   :       1.0000
shell       9 of total      14 pairs       1
                 9   -12.966938     -1.739555     -5.671791     14.259619   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.966938      7.244203     -5.671791     15.899345   :       1.0000
shell      11 of total      14 pairs       1
                11    10.373550     11.736082     -5.671791     16.658793   :       1.0000
shell      12 of total      14 pairs       1
                12    -5.186775    -15.215192     -5.671791     17.046229   :       1.0000
shell      13 of total      14 pairs       1
                13     2.593388     16.227961     -5.671791     17.385097   :       1.0000
shell      14 of total      14 pairs       1
                14   -12.966938    -10.723313     -5.671791     17.756693   :       1.0000
center             site_B            number of pairs
    1 [Cr 3dxy]  28 O            13
               no        px            py            pz           |p|               weight
max shells:      13
shell       1 of total      13 pairs       1
                 1     0.209286     -3.115418      6.601980      7.303134   :       1.0000
shell       2 of total      13 pairs       1
                 2     0.209286      5.868340      6.601980      8.835573   :       1.0000
shell       3 of total      13 pairs       1
                 3    -7.570876      1.376461      6.601980     10.138982   :       1.0000
shell       4 of total      13 pairs       1
                 4     7.989449      1.376461      6.601980     10.455242   :       1.0000
shell       5 of total      13 pairs       1
                 5    -7.570876     -7.607297      6.601980     12.600606   :       1.0000
shell       6 of total      13 pairs       1
                 6     7.989449     -7.607297      6.601980     12.856453   :       1.0000
shell       7 of total      13 pairs       1
                 7     0.209286    -12.099176      6.601980     13.784774   :       1.0000
shell       8 of total      13 pairs       1
                 8    -7.570876     10.360219      6.601980     14.430470   :       1.0000
shell       9 of total      13 pairs       1
                 9     7.989449     10.360219      6.601980     14.654405   :       1.0000
shell      10 of total      13 pairs       1
                10     0.209286     14.852098      6.601980     16.254684   :       1.0000
shell      11 of total      13 pairs       1
                11   -15.351039     -3.115418      6.601980     16.998422   :       1.0000
shell      12 of total      13 pairs       1
                12    15.769612     -3.115418      6.601980     17.377359   :       1.0000
shell      13 of total      13 pairs       1
                13   -15.351039      5.868340      6.601980     17.710956   :       1.0000
center             site_B            number of pairs
    1 [Cr 3dxy]  29 O            13
               no        px            py            pz           |p|               weight
max shells:      13
shell       1 of total      13 pairs       1
                 1    -2.802674      1.376461      6.601980      7.303134   :       1.0000
shell       2 of total      13 pairs       1
                 2     4.977489     -3.115418      6.601980      8.835573   :       1.0000
shell       3 of total      13 pairs       1
                 3     4.977489      5.868340      6.601980     10.138982   :       1.0000
shell       4 of total      13 pairs       1
                 4    -2.802674     -7.607297      6.601980     10.455242   :       1.0000
shell       5 of total      13 pairs       1
                 5    -2.802674     10.360219      6.601980     12.600606   :       1.0000
shell       6 of total      13 pairs       1
                 6   -10.582837     -3.115418      6.601980     12.856453   :       1.0000
shell       7 of total      13 pairs       1
                 7   -10.582837      5.868340      6.601980     13.784774   :       1.0000
shell       8 of total      13 pairs       1
                 8    12.757651      1.376461      6.601980     14.430470   :       1.0000
shell       9 of total      13 pairs       1
                 9     4.977489    -12.099176      6.601980     14.654405   :       1.0000
shell      10 of total      13 pairs       1
                10    12.757651     -7.607297      6.601980     16.254684   :       1.0000
shell      11 of total      13 pairs       1
                11     4.977489     14.852098      6.601980     16.998422   :       1.0000
shell      12 of total      13 pairs       1
                12   -10.582837    -12.099176      6.601980     17.377359   :       1.0000
shell      13 of total      13 pairs       1
                13    12.757651     10.360219      6.601980     17.710956   :       1.0000
center             site_B            number of pairs
    1 [Cr 3dxy]  30 O            13
               no        px            py            pz           |p|               weight
max shells:      13
shell       1 of total      13 pairs       1
                 1     2.593388      1.738956      6.601980      7.303134   :       1.0000
shell       2 of total      13 pairs       1
                 2    -5.186775     -2.752923      6.601980      8.835573   :       1.0000
shell       3 of total      13 pairs       1
                 3     2.593388     -7.244802      6.601980     10.138982   :       1.0000
shell       4 of total      13 pairs       1
                 4    -5.186775      6.230835      6.601980     10.455242   :       1.0000
shell       5 of total      13 pairs       1
                 5    10.373550     -2.752923      6.601980     12.600606   :       1.0000
shell       6 of total      13 pairs       1
                 6     2.593388     10.722714      6.601980     12.856453   :       1.0000
shell       7 of total      13 pairs       1
                 7    10.373550      6.230835      6.601980     13.784774   :       1.0000
shell       8 of total      13 pairs       1
                 8    -5.186775    -11.736681      6.601980     14.430470   :       1.0000
shell       9 of total      13 pairs       1
                 9   -12.966938      1.738956      6.601980     14.654405   :       1.0000
shell      10 of total      13 pairs       1
                10   -12.966938     -7.244802      6.601980     16.254684   :       1.0000
shell      11 of total      13 pairs       1
                11    10.373550    -11.736681      6.601980     16.998422   :       1.0000
shell      12 of total      13 pairs       1
                12    -5.186775     15.214593      6.601980     17.377359   :       1.0000
shell      13 of total      13 pairs       1
                13     2.593388    -16.228560      6.601980     17.710956   :       1.0000
center             site_B            number of pairs
    2 [O_1_2py]   1 Al           14
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1    -2.383842      1.376312      2.510723      3.725676   :       1.0000
shell       2 of total       9 pairs       1
                 2     5.396321     -3.115567      2.510723      6.717944   :       1.0000
shell       3 of total       9 pairs       2
                 3    -2.383842     -7.607446      2.510723      8.358210   :       1.0000
                 4     5.396321      5.868191      2.510723      8.358210   :       1.0000
shell       4 of total       9 pairs       2
                 5   -10.164004     -3.115567      2.510723     10.923254   :       1.0000
                 6    -2.383842     10.360070      2.510723     10.923254   :       1.0000
shell       5 of total       9 pairs       1
                 7   -10.164004      5.868191      2.510723     12.001932   :       1.0000
shell       6 of total       9 pairs       2
                 8     5.396321    -12.099325      2.510723     13.483979   :       1.0000
                 9    13.176483      1.376312      2.510723     13.483979   :       1.0000
shell       7 of total       9 pairs       1
                10    13.176483     -7.607446      2.510723     15.420658   :       1.0000
shell       8 of total       9 pairs       2
                11   -10.164004    -12.099325      2.510723     16.000137   :       1.0000
                12     5.396321     14.851949      2.510723     16.000137   :       1.0000
shell       9 of total       9 pairs       2
                13    -2.383842    -16.591204      2.510723     16.948584   :       1.0000
                14    13.176483     10.360070      2.510723     16.948584   :       1.0000
center             site_B            number of pairs
    2 [O_1_2py]   2 Al           13
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1    -2.383842      1.376312      9.763049     10.143671   :       1.0000
shell       2 of total       9 pairs       1
                 2     5.396321     -3.115567      9.763049     11.582062   :       1.0000
shell       3 of total       9 pairs       2
                 3    -2.383842     -7.607446      9.763049     12.604486   :       1.0000
                 4     5.396321      5.868191      9.763049     12.604486   :       1.0000
shell       4 of total       9 pairs       2
                 5   -10.164004     -3.115567      9.763049     14.433671   :       1.0000
                 6    -2.383842     10.360070      9.763049     14.433671   :       1.0000
shell       5 of total       9 pairs       1
                 7    -2.383842      1.376312    -14.784494     15.038557   :       1.0000
shell       6 of total       9 pairs       1
                 8   -10.164004      5.868191      9.763049     15.266295   :       1.0000
shell       7 of total       9 pairs       1
                 9     5.396321     -3.115567    -14.784494     16.043949   :       1.0000
shell       8 of total       9 pairs       2
                10     5.396321    -12.099325      9.763049     16.456946   :       1.0000
                11    13.176483      1.376312      9.763049     16.456946   :       1.0000
shell       9 of total       9 pairs       2
                12    -2.383842     -7.607446    -14.784494     16.796940   :       1.0000
                13     5.396321      5.868191    -14.784494     16.796940   :       1.0000
center             site_B            number of pairs
    2 [O_1_2py]   3 Cr           14
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1    -2.383842      1.376312     -2.510723      3.725676   :       1.0000
shell       2 of total       9 pairs       1
                 2     5.396321     -3.115567     -2.510723      6.717944   :       1.0000
shell       3 of total       9 pairs       2
                 3    -2.383842     -7.607446     -2.510723      8.358210   :       1.0000
                 4     5.396321      5.868191     -2.510723      8.358210   :       1.0000
shell       4 of total       9 pairs       2
                 5   -10.164004     -3.115567     -2.510723     10.923254   :       1.0000
                 6    -2.383842     10.360070     -2.510723     10.923254   :       1.0000
shell       5 of total       9 pairs       1
                 7   -10.164004      5.868191     -2.510723     12.001932   :       1.0000
shell       6 of total       9 pairs       2
                 8     5.396321    -12.099325     -2.510723     13.483979   :       1.0000
                 9    13.176483      1.376312     -2.510723     13.483979   :       1.0000
shell       7 of total       9 pairs       1
                10    13.176483     -7.607446     -2.510723     15.420658   :       1.0000
shell       8 of total       9 pairs       2
                11   -10.164004    -12.099325     -2.510723     16.000137   :       1.0000
                12     5.396321     14.851949     -2.510723     16.000137   :       1.0000
shell       9 of total       9 pairs       2
                13    -2.383842    -16.591204     -2.510723     16.948584   :       1.0000
                14    13.176483     10.360070     -2.510723     16.948584   :       1.0000
center             site_B            number of pairs
    2 [O_1_2py]   4 Al           13
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1    -2.383842      1.376312     -9.763049     10.143671   :       1.0000
shell       2 of total       9 pairs       1
                 2     5.396321     -3.115567     -9.763049     11.582062   :       1.0000
shell       3 of total       9 pairs       2
                 3    -2.383842     -7.607446     -9.763049     12.604486   :       1.0000
                 4     5.396321      5.868191     -9.763049     12.604486   :       1.0000
shell       4 of total       9 pairs       2
                 5   -10.164004     -3.115567     -9.763049     14.433671   :       1.0000
                 6    -2.383842     10.360070     -9.763049     14.433671   :       1.0000
shell       5 of total       9 pairs       1
                 7    -2.383842      1.376312     14.784494     15.038557   :       1.0000
shell       6 of total       9 pairs       1
                 8   -10.164004      5.868191     -9.763049     15.266295   :       1.0000
shell       7 of total       9 pairs       1
                 9     5.396321     -3.115567     14.784494     16.043949   :       1.0000
shell       8 of total       9 pairs       2
                10     5.396321    -12.099325     -9.763049     16.456946   :       1.0000
                11    13.176483      1.376312     -9.763049     16.456946   :       1.0000
shell       9 of total       9 pairs       2
                12    -2.383842     -7.607446     14.784494     16.796940   :       1.0000
                13     5.396321      5.868191     14.784494     16.796940   :       1.0000
center             site_B            number of pairs
    2 [O_1_2py]   5 Al           15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.802933      1.376312     10.693155     11.139759   :       1.0000
shell       2 of total      15 pairs       1
                 2    -4.977229     -3.115567     10.693155     12.199309   :       1.0000
shell       3 of total      15 pairs       1
                 3    -4.977229      5.868191     10.693155     13.173915   :       1.0000
shell       4 of total      15 pairs       1
                 4     2.802933     -7.607446     10.693155     13.419137   :       1.0000
shell       5 of total      15 pairs       1
                 5     2.802933      1.376312    -13.854387     14.201927   :       1.0000
shell       6 of total      15 pairs       1
                 6    -4.977229     -3.115567    -13.854387     15.047379   :       1.0000
shell       7 of total      15 pairs       1
                 7     2.802933     10.360070     10.693155     15.150282   :       1.0000
shell       8 of total      15 pairs       1
                 8    10.583096     -3.115567     10.693155     15.363992   :       1.0000
shell       9 of total      15 pairs       1
                 9    -4.977229      5.868191    -13.854387     15.847792   :       1.0000
shell      10 of total      15 pairs       1
                10     2.802933     -7.607446    -13.854387     16.052219   :       1.0000
shell      11 of total      15 pairs       1
                11    10.583096      5.868191     10.693155     16.148720   :       1.0000
shell      12 of total      15 pairs       1
                12   -12.757392      1.376312     10.693155     16.702959   :       1.0000
shell      13 of total      15 pairs       1
                13    -4.977229    -12.099325     10.693155     16.897043   :       1.0000
shell      14 of total      15 pairs       1
                14     2.802933     10.360070    -13.854387     17.525168   :       1.0000
shell      15 of total      15 pairs       1
                15    10.583096     -3.115567    -13.854387     17.710244   :       1.0000
center             site_B            number of pairs
    2 [O_1_2py]   6 Al           13
               no        px            py            pz           |p|               weight
max shells:      13
shell       1 of total      13 pairs       1
                 1     2.802933      1.376312     -6.602062      7.303279   :       1.0000
shell       2 of total      13 pairs       1
                 2    -4.977229     -3.115567     -6.602062      8.835541   :       1.0000
shell       3 of total      13 pairs       1
                 3    -4.977229      5.868191     -6.602062     10.138821   :       1.0000
shell       4 of total      13 pairs       1
                 4     2.802933     -7.607446     -6.602062     10.455472   :       1.0000
shell       5 of total      13 pairs       1
                 5     2.802933     10.360070     -6.602062     12.600583   :       1.0000
shell       6 of total      13 pairs       1
                 6    10.583096     -3.115567     -6.602062     12.856745   :       1.0000
shell       7 of total      13 pairs       1
                 7    10.583096      5.868191     -6.602062     13.784948   :       1.0000
shell       8 of total      13 pairs       1
                 8   -12.757392      1.376312     -6.602062     14.430263   :       1.0000
shell       9 of total      13 pairs       1
                 9    -4.977229    -12.099325     -6.602062     14.654477   :       1.0000
shell      10 of total      13 pairs       1
                10   -12.757392     -7.607446     -6.602062     16.254584   :       1.0000
shell      11 of total      13 pairs       1
                11    -4.977229     14.851949     -6.602062     16.998247   :       1.0000
shell      12 of total      13 pairs       1
                12    10.583096    -12.099325     -6.602062     17.377653   :       1.0000
shell      13 of total      13 pairs       1
                13   -12.757392     10.360070     -6.602062     17.710712   :       1.0000
center             site_B            number of pairs
    2 [O_1_2py]   7 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.802933      1.376312      5.671710      6.474485   :       1.0000
shell       2 of total      14 pairs       1
                 2    -4.977229     -3.115567      5.671710      8.163814   :       1.0000
shell       3 of total      14 pairs       1
                 3    -4.977229      5.868191      5.671710      9.559119   :       1.0000
shell       4 of total      14 pairs       1
                 4     2.802933     -7.607446      5.671710      9.894340   :       1.0000
shell       5 of total      14 pairs       1
                 5     2.802933     10.360070      5.671710     12.139018   :       1.0000
shell       6 of total      14 pairs       1
                 6    10.583096     -3.115567      5.671710     12.404716   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.583096      5.868191      5.671710     13.364351   :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.757392      1.376312      5.671710     14.029026   :       1.0000
shell       9 of total      14 pairs       1
                 9    -4.977229    -12.099325      5.671710     14.259550   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.757392     -7.607446      5.671710     15.899452   :       1.0000
shell      11 of total      14 pairs       1
                11    -4.977229     14.851949      5.671710     16.658976   :       1.0000
shell      12 of total      14 pairs       1
                12    10.583096    -12.099325      5.671710     17.045934   :       1.0000
shell      13 of total      14 pairs       1
                13   -12.757392     10.360070      5.671710     17.385350   :       1.0000
shell      14 of total      14 pairs       1
                14     2.802933    -16.591204      5.671710     17.756486   :       1.0000
center             site_B            number of pairs
    2 [O_1_2py]   8 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.802933      1.376312     -1.580616      3.499860   :       1.0000
shell       2 of total      14 pairs       1
                 2    -4.977229     -3.115567     -1.580616      6.080947   :       1.0000
shell       3 of total      14 pairs       1
                 3    -4.977229      5.868191     -1.580616      7.855369   :       1.0000
shell       4 of total      14 pairs       1
                 4     2.802933     -7.607446     -1.580616      8.260026   :       1.0000
shell       5 of total      14 pairs       1
                 5     2.802933     10.360070     -1.580616     10.848310   :       1.0000
shell       6 of total      14 pairs       1
                 6    10.583096     -3.115567     -1.580616     11.144821   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.583096      5.868191     -1.580616     12.203931   :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.757392      1.376312     -1.580616     12.928404   :       1.0000
shell       9 of total      14 pairs       1
                 9    -4.977229    -12.099325     -1.580616     13.178195   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.757392     -7.607446     -1.580616     14.937290   :       1.0000
shell      11 of total      14 pairs       1
                11    -4.977229     14.851949     -1.580616     15.743301   :       1.0000
shell      12 of total      14 pairs       1
                12    10.583096    -12.099325     -1.580616     16.152212   :       1.0000
shell      13 of total      14 pairs       1
                13   -12.757392     10.360070     -1.580616     16.510010   :       1.0000
shell      14 of total      14 pairs       1
                14     2.802933    -16.591204     -1.580616     16.900380   :       1.0000
center             site_B            number of pairs
    2 [O_1_2py]   9 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209546     -3.115567     -5.671710      6.474485   :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209546      5.868191     -5.671710      8.163814   :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570617      1.376312     -5.671710      9.559119   :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989708      1.376312     -5.671710      9.894340   :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570617     -7.607446     -5.671710     12.139018   :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989708     -7.607446     -5.671710     12.404716   :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209546    -12.099325     -5.671710     13.364351   :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.570617     10.360070     -5.671710     14.029026   :       1.0000
shell       9 of total      14 pairs       1
                 9     7.989708     10.360070     -5.671710     14.259550   :       1.0000
shell      10 of total      14 pairs       1
                10     0.209546     14.851949     -5.671710     15.899452   :       1.0000
shell      11 of total      14 pairs       1
                11   -15.350780     -3.115567     -5.671710     16.658976   :       1.0000
shell      12 of total      14 pairs       1
                12    15.769871     -3.115567     -5.671710     17.045934   :       1.0000
shell      13 of total      14 pairs       1
                13   -15.350780      5.868191     -5.671710     17.385350   :       1.0000
shell      14 of total      14 pairs       1
                14    15.769871      5.868191     -5.671710     17.756486   :       1.0000
center             site_B            number of pairs
    2 [O_1_2py]  10 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209546     -3.115567      1.580616      3.499860   :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209546      5.868191      1.580616      6.080947   :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570617      1.376312      1.580616      7.855369   :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989708      1.376312      1.580616      8.260026   :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570617     -7.607446      1.580616     10.848310   :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989708     -7.607446      1.580616     11.144821   :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209546    -12.099325      1.580616     12.203931   :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.570617     10.360070      1.580616     12.928404   :       1.0000
shell       9 of total      14 pairs       1
                 9     7.989708     10.360070      1.580616     13.178195   :       1.0000
shell      10 of total      14 pairs       1
                10     0.209546     14.851949      1.580616     14.937290   :       1.0000
shell      11 of total      14 pairs       1
                11   -15.350780     -3.115567      1.580616     15.743301   :       1.0000
shell      12 of total      14 pairs       1
                12    15.769871     -3.115567      1.580616     16.152212   :       1.0000
shell      13 of total      14 pairs       1
                13   -15.350780      5.868191      1.580616     16.510010   :       1.0000
shell      14 of total      14 pairs       1
                14    15.769871      5.868191      1.580616     16.900380   :       1.0000
center             site_B            number of pairs
    2 [O_1_2py]  11 Al           15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     0.209546     -3.115567    -10.693155     11.139759   :       1.0000
shell       2 of total      15 pairs       1
                 2     0.209546      5.868191    -10.693155     12.199309   :       1.0000
shell       3 of total      15 pairs       1
                 3    -7.570617      1.376312    -10.693155     13.173915   :       1.0000
shell       4 of total      15 pairs       1
                 4     7.989708      1.376312    -10.693155     13.419137   :       1.0000
shell       5 of total      15 pairs       1
                 5     0.209546     -3.115567     13.854387     14.201927   :       1.0000
shell       6 of total      15 pairs       1
                 6     0.209546      5.868191     13.854387     15.047379   :       1.0000
shell       7 of total      15 pairs       1
                 7    -7.570617     -7.607446    -10.693155     15.150282   :       1.0000
shell       8 of total      15 pairs       1
                 8     7.989708     -7.607446    -10.693155     15.363992   :       1.0000
shell       9 of total      15 pairs       1
                 9    -7.570617      1.376312     13.854387     15.847792   :       1.0000
shell      10 of total      15 pairs       1
                10     7.989708      1.376312     13.854387     16.052219   :       1.0000
shell      11 of total      15 pairs       1
                11     0.209546    -12.099325    -10.693155     16.148720   :       1.0000
shell      12 of total      15 pairs       1
                12    -7.570617     10.360070    -10.693155     16.702959   :       1.0000
shell      13 of total      15 pairs       1
                13     7.989708     10.360070    -10.693155     16.897043   :       1.0000
shell      14 of total      15 pairs       1
                14    -7.570617     -7.607446     13.854387     17.525168   :       1.0000
shell      15 of total      15 pairs       1
                15     7.989708     -7.607446     13.854387     17.710244   :       1.0000
center             site_B            number of pairs
    2 [O_1_2py]  12 Al           13
               no        px            py            pz           |p|               weight
max shells:      13
shell       1 of total      13 pairs       1
                 1     0.209546     -3.115567      6.602062      7.303279   :       1.0000
shell       2 of total      13 pairs       1
                 2     0.209546      5.868191      6.602062      8.835541   :       1.0000
shell       3 of total      13 pairs       1
                 3    -7.570617      1.376312      6.602062     10.138821   :       1.0000
shell       4 of total      13 pairs       1
                 4     7.989708      1.376312      6.602062     10.455472   :       1.0000
shell       5 of total      13 pairs       1
                 5    -7.570617     -7.607446      6.602062     12.600583   :       1.0000
shell       6 of total      13 pairs       1
                 6     7.989708     -7.607446      6.602062     12.856745   :       1.0000
shell       7 of total      13 pairs       1
                 7     0.209546    -12.099325      6.602062     13.784948   :       1.0000
shell       8 of total      13 pairs       1
                 8    -7.570617     10.360070      6.602062     14.430263   :       1.0000
shell       9 of total      13 pairs       1
                 9     7.989708     10.360070      6.602062     14.654477   :       1.0000
shell      10 of total      13 pairs       1
                10     0.209546     14.851949      6.602062     16.254584   :       1.0000
shell      11 of total      13 pairs       1
                11   -15.350780     -3.115567      6.602062     16.998247   :       1.0000
shell      12 of total      13 pairs       1
                12    15.769871     -3.115567      6.602062     17.377653   :       1.0000
shell      13 of total      13 pairs       1
                13   -15.350780      5.868191      6.602062     17.710712   :       1.0000
center             site_B            number of pairs
    2 [O_1_2py]  13 O            19
               no        px            py            pz           |p|               weight
max shells:       4
shell       1 of total       4 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :       1.0000
shell       2 of total       4 pairs       6
                 2    -7.780163     -4.491879      0.000000      8.983758   :       1.0000
                 3    -7.780163      4.491879      0.000000      8.983758   :       1.0000
                 4     0.000000     -8.983758      0.000000      8.983758   :       1.0000
                 5     0.000000      8.983758      0.000000      8.983758   :       1.0000
                 6     7.780163     -4.491879      0.000000      8.983758   :       1.0000
                 7     7.780163      4.491879      0.000000      8.983758   :       1.0000
shell       3 of total       4 pairs       6
                 8   -15.560325     -0.000000      0.000000     15.560325   :       1.0000
                 9    -7.780163    -13.475637      0.000000     15.560325   :       1.0000
                10    -7.780163     13.475637      0.000000     15.560325   :       1.0000
                11     7.780163    -13.475637      0.000000     15.560325   :       1.0000
                12     7.780163     13.475637      0.000000     15.560325   :       1.0000
                13    15.560325      0.000000      0.000000     15.560325   :       1.0000
shell       4 of total       4 pairs       6
                14   -15.560325     -8.983758      0.000000     17.967516   :       1.0000
                15   -15.560325      8.983758      0.000000     17.967516   :       1.0000
                16     0.000000    -17.967516      0.000000     17.967516   :       1.0000
                17     0.000000     17.967516      0.000000     17.967516   :       1.0000
                18    15.560325     -8.983758      0.000000     17.967516   :       1.0000
                19    15.560325      8.983758      0.000000     17.967516   :       1.0000
center             site_B            number of pairs
    2 [O_1_2py]  14 O            12
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       1
                 1    -4.767684     -0.000000      0.000000      4.767684   :       1.0000
shell       2 of total       7 pairs       2
                 2     3.012479     -4.491879      0.000000      5.408512   :       1.0000
                 3     3.012479      4.491879      0.000000      5.408512   :       1.0000
shell       3 of total       7 pairs       2
                 4    -4.767684     -8.983758      0.000000     10.170483   :       1.0000
                 5    -4.767684      8.983758      0.000000     10.170483   :       1.0000
shell       4 of total       7 pairs       1
                 6    10.792642      0.000000      0.000000     10.792642   :       1.0000
shell       5 of total       7 pairs       2
                 7   -12.547846     -4.491879      0.000000     13.327619   :       1.0000
                 8   -12.547846      4.491879      0.000000     13.327619   :       1.0000
shell       6 of total       7 pairs       2
                 9     3.012479    -13.475637      0.000000     13.808252   :       1.0000
                10     3.012479     13.475637      0.000000     13.808252   :       1.0000
shell       7 of total       7 pairs       2
                11    10.792642     -8.983758      0.000000     14.042401   :       1.0000
                12    10.792642      8.983758      0.000000     14.042401   :       1.0000
center             site_B            number of pairs
    2 [O_1_2py]  15 O            12
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       1
                 1    -2.383842      4.128935      0.000000      4.767684   :       1.0000
shell       2 of total       7 pairs       2
                 2    -2.383842     -4.854823      0.000000      5.408512   :       1.0000
                 3     5.396321     -0.362944      0.000000      5.408512   :       1.0000
shell       3 of total       7 pairs       2
                 4   -10.164004     -0.362944      0.000000     10.170483   :       1.0000
                 5     5.396321      8.620814      0.000000     10.170483   :       1.0000
shell       4 of total       7 pairs       1
                 6     5.396321     -9.346702      0.000000     10.792642   :       1.0000
shell       5 of total       7 pairs       2
                 7   -10.164004      8.620814      0.000000     13.327619   :       1.0000
                 8    -2.383842     13.112693      0.000000     13.327619   :       1.0000
shell       6 of total       7 pairs       2
                 9   -10.164004     -9.346702      0.000000     13.808252   :       1.0000
                10    13.176483      4.128935      0.000000     13.808252   :       1.0000
shell       7 of total       7 pairs       2
                11    -2.383842    -13.838581      0.000000     14.042401   :       1.0000
                12    13.176483     -4.854823      0.000000     14.042401   :       1.0000
center             site_B            number of pairs
    2 [O_1_2py]  16 O            18
               no        px            py            pz           |p|               weight
max shells:       6
shell       1 of total       6 pairs       2
                 1     3.012479     -1.739256    -12.273771     12.757174   :       1.0000
                 2     3.012479     -1.739256     12.273771     12.757174   :       1.0000
shell       2 of total       6 pairs       2
                 3    -4.767684      2.752623    -12.273771     13.451885   :       1.0000
                 4    -4.767684      2.752623     12.273771     13.451885   :       1.0000
shell       3 of total       6 pairs       4
                 5    -4.767684     -6.231135    -12.273771     14.567200   :       1.0000
                 6    -4.767684     -6.231135     12.273771     14.567200   :       1.0000
                 7     3.012479      7.244502    -12.273771     14.567200   :       1.0000
                 8     3.012479      7.244502     12.273771     14.567200   :       1.0000
shell       4 of total       6 pairs       4
                 9     3.012479    -10.723014    -12.273771     16.574182   :       1.0000
                10     3.012479    -10.723014     12.273771     16.574182   :       1.0000
                11    10.792642      2.752623    -12.273771     16.574182   :       1.0000
                12    10.792642      2.752623     12.273771     16.574182   :       1.0000
shell       5 of total       6 pairs       2
                13    10.792642     -6.231135    -12.273771     17.491530   :       1.0000
                14    10.792642     -6.231135     12.273771     17.491530   :       1.0000
shell       6 of total       6 pairs       4
                15   -12.547846     -1.739256    -12.273771     17.638563   :       1.0000
                16   -12.547846     -1.739256     12.273771     17.638563   :       1.0000
                17    -4.767684     11.736381    -12.273771     17.638563   :       1.0000
                18    -4.767684     11.736381     12.273771     17.638563   :       1.0000
center             site_B            number of pairs
    2 [O_1_2py]  17 O            14
               no        px            py            pz           |p|               weight
max shells:       5
shell       1 of total       5 pairs       2
                 1     0.000000      2.752623    -12.273771     12.578648   :       1.0000
                 2     0.000000      2.752623     12.273771     12.578648   :       1.0000
shell       2 of total       5 pairs       2
                 3     0.000000     -6.231135    -12.273771     13.764901   :       1.0000
                 4     0.000000     -6.231135     12.273771     13.764901   :       1.0000
shell       3 of total       5 pairs       4
                 5    -7.780163     -1.739256    -12.273771     14.635621   :       1.0000
                 6    -7.780163     -1.739256     12.273771     14.635621   :       1.0000
                 7     7.780163     -1.739256    -12.273771     14.635621   :       1.0000
                 8     7.780163     -1.739256     12.273771     14.635621   :       1.0000
shell       4 of total       5 pairs       4
                 9    -7.780163      7.244502    -12.273771     16.237586   :       1.0000
                10    -7.780163      7.244502     12.273771     16.237586   :       1.0000
                11     7.780163      7.244502    -12.273771     16.237586   :       1.0000
                12     7.780163      7.244502     12.273771     16.237586   :       1.0000
shell       5 of total       5 pairs       2
                13     0.000000     11.736381    -12.273771     16.981994   :       1.0000
                14     0.000000     11.736381     12.273771     16.981994   :       1.0000
center             site_B            number of pairs
    2 [O_1_2py]  18 O            14
               no        px            py            pz           |p|               weight
max shells:       5
shell       1 of total       5 pairs       2
                 1    -2.383842     -1.376312    -12.273771     12.578648   :       1.0000
                 2    -2.383842     -1.376312     12.273771     12.578648   :       1.0000
shell       2 of total       5 pairs       2
                 3     5.396321      3.115567    -12.273771     13.764901   :       1.0000
                 4     5.396321      3.115567     12.273771     13.764901   :       1.0000
shell       3 of total       5 pairs       4
                 5    -2.383842      7.607446    -12.273771     14.635621   :       1.0000
                 6    -2.383842      7.607446     12.273771     14.635621   :       1.0000
                 7     5.396321     -5.868191    -12.273771     14.635621   :       1.0000
                 8     5.396321     -5.868191     12.273771     14.635621   :       1.0000
shell       4 of total       5 pairs       4
                 9   -10.164004      3.115567    -12.273771     16.237586   :       1.0000
                10   -10.164004      3.115567     12.273771     16.237586   :       1.0000
                11    -2.383842    -10.360070    -12.273771     16.237586   :       1.0000
                12    -2.383842    -10.360070     12.273771     16.237586   :       1.0000
shell       5 of total       5 pairs       2
                13   -10.164004     -5.868191    -12.273771     16.981994   :       1.0000
                14   -10.164004     -5.868191     12.273771     16.981994   :       1.0000
center             site_B            number of pairs
    2 [O_1_2py]  19 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.593128      4.491729      8.182514      9.687801   :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.593128     -4.492029      8.182514      9.687940   :       1.0000
shell       3 of total      15 pairs       1
                 3     5.187034     -0.000150      8.182514      9.688078   :       1.0000
shell       4 of total      15 pairs       1
                 4   -10.373291     -0.000150      8.182514     13.212066   :       1.0000
shell       5 of total      15 pairs       1
                 5     5.187034      8.983608      8.182514     13.212270   :       1.0000
shell       6 of total      15 pairs       1
                 6     5.187034     -8.983908      8.182514     13.212474   :       1.0000
shell       7 of total      15 pairs       1
                 7   -10.373291      8.983608      8.182514     15.976981   :       1.0000
shell       8 of total      15 pairs       1
                 8    -2.593128     13.475487      8.182514     15.977065   :       1.0000
shell       9 of total      15 pairs       1
                 9   -10.373291     -8.983908      8.182514     15.977149   :       1.0000
shell      10 of total      15 pairs       1
                10    -2.593128    -13.475787      8.182514     15.977318   :       1.0000
shell      11 of total      15 pairs       1
                11    12.967197      4.491729      8.182514     15.977402   :       1.0000
shell      12 of total      15 pairs       1
                12    12.967197     -4.492029      8.182514     15.977486   :       1.0000
shell      13 of total      15 pairs       1
                13    -2.593128      4.491729    -16.365028     17.167239   :       1.0000
shell      14 of total      15 pairs       1
                14    -2.593128     -4.492029    -16.365028     17.167317   :       1.0000
shell      15 of total      15 pairs       1
                15     5.187034     -0.000150    -16.365028     17.167396   :       1.0000
center             site_B            number of pairs
    2 [O_1_2py]  20 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.418832     -0.000150      8.182514      8.193226   :       1.0000
shell       2 of total      14 pairs       1
                 2    -7.361331      4.491729      8.182514     11.887740   :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.361331     -4.492029      8.182514     11.887853   :       1.0000
shell       4 of total      14 pairs       1
                 4     0.418832      8.983608      8.182514     12.158708   :       1.0000
shell       5 of total      14 pairs       1
                 5     0.418832     -8.983908      8.182514     12.158929   :       1.0000
shell       6 of total      14 pairs       1
                 6     8.198995      4.491729      8.182514     12.423876   :       1.0000
shell       7 of total      14 pairs       1
                 7     8.198995     -4.492029      8.182514     12.423984   :       1.0000
shell       8 of total      14 pairs       1
                 8     0.418832     -0.000150    -16.365028     16.370387   :       1.0000
shell       9 of total      14 pairs       1
                 9   -15.141493     -0.000150      8.182514     17.210995   :       1.0000
shell      10 of total      14 pairs       1
                10    -7.361331     13.475487      8.182514     17.399180   :       1.0000
shell      11 of total      14 pairs       1
                11    -7.361331    -13.475787      8.182514     17.399412   :       1.0000
shell      12 of total      14 pairs       1
                12     8.198995     13.475487      8.182514     17.769800   :       1.0000
shell      13 of total      14 pairs       1
                13     8.198995    -13.475787      8.182514     17.770028   :       1.0000
shell      14 of total      14 pairs       1
                14    15.979157     -0.000150      8.182514     17.952354   :       1.0000
center             site_B            number of pairs
    2 [O_1_2py]  21 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -4.977229     -0.362644      8.182514      9.584251   :       1.0000
shell       2 of total      15 pairs       1
                 2     2.802933      4.129235      8.182514      9.584391   :       1.0000
shell       3 of total      15 pairs       1
                 3     2.802933     -4.854523      8.182514      9.918486   :       1.0000
shell       4 of total      15 pairs       1
                 4    -4.977229      8.621114      8.182514     12.886037   :       1.0000
shell       5 of total      15 pairs       1
                 5    -4.977229     -9.346402      8.182514     13.382137   :       1.0000
shell       6 of total      15 pairs       1
                 6    10.583096     -0.362644      8.182514     13.382338   :       1.0000
shell       7 of total      15 pairs       1
                 7   -12.757392      4.129235      8.182514     15.708443   :       1.0000
shell       8 of total      15 pairs       1
                 8     2.802933     13.112993      8.182514     15.708614   :       1.0000
shell       9 of total      15 pairs       1
                 9   -12.757392     -4.854523      8.182514     15.914490   :       1.0000
shell      10 of total      15 pairs       1
                10    10.583096      8.621114      8.182514     15.914743   :       1.0000
shell      11 of total      15 pairs       1
                11     2.802933    -13.838281      8.182514     16.318946   :       1.0000
shell      12 of total      15 pairs       1
                12    10.583096     -9.346402      8.182514     16.319029   :       1.0000
shell      13 of total      15 pairs       1
                13    -4.977229     -0.362644    -16.365028     17.109017   :       1.0000
shell      14 of total      15 pairs       1
                14     2.802933      4.129235    -16.365028     17.109096   :       1.0000
shell      15 of total      15 pairs       1
                15     2.802933     -4.854523    -16.365028     17.298468   :       1.0000
center             site_B            number of pairs
    2 [O_1_2py]  22 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.419351      2.752474     -4.091257      4.948773   :       1.0000
shell       2 of total      14 pairs       1
                 2     0.419351     -6.231284     -4.091257      7.466133   :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.360812     -1.739405     -4.091257      8.599155   :       1.0000
shell       4 of total      14 pairs       1
                 4     8.199513     -1.739405     -4.091257      9.327161   :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.360812      7.244353     -4.091257     11.108581   :       1.0000
shell       6 of total      14 pairs       1
                 6     8.199513      7.244353     -4.091257     11.681226   :       1.0000
shell       7 of total      14 pairs       1
                 7     0.419351     11.736232     -4.091257     12.435971   :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.360812    -10.723163     -4.091257     13.634741   :       1.0000
shell       9 of total      14 pairs       1
                 9     8.199513    -10.723163     -4.091257     14.105199   :       1.0000
shell      10 of total      14 pairs       1
                10     0.419351    -15.215042     -4.091257     15.761083   :       1.0000
shell      11 of total      14 pairs       1
                11   -15.140975      2.752474     -4.091257     15.923681   :       1.0000
shell      12 of total      14 pairs       1
                12    15.979676      2.752474     -4.091257     16.723174   :       1.0000
shell      13 of total      14 pairs       1
                13   -15.140975     -6.231284     -4.091257     16.876504   :       1.0000
shell      14 of total      14 pairs       1
                14    15.979676     -6.231284     -4.091257     17.632848   :       1.0000
center             site_B            number of pairs
    2 [O_1_2py]  23 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593647     -1.739405     -4.091257      5.146933   :       1.0000
shell       2 of total      14 pairs       1
                 2     5.186516      2.752474     -4.091257      7.156427   :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.593647      7.244353     -4.091257      8.714702   :       1.0000
shell       4 of total      14 pairs       1
                 4     5.186516     -6.231284     -4.091257      9.081147   :       1.0000
shell       5 of total      14 pairs       1
                 5   -10.373810      2.752474     -4.091257     11.486097   :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.593647    -10.723163     -4.091257     11.766547   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373810     -6.231284     -4.091257     12.774318   :       1.0000
shell       8 of total      14 pairs       1
                 8     5.186516     11.736232     -4.091257     13.467645   :       1.0000
shell       9 of total      14 pairs       1
                 9    12.966678     -1.739405     -4.091257     13.707613   :       1.0000
shell      10 of total      14 pairs       1
                10    12.966678      7.244353     -4.091257     15.406290   :       1.0000
shell      11 of total      14 pairs       1
                11   -10.373810     11.736232     -4.091257     16.189300   :       1.0000
shell      12 of total      14 pairs       1
                12     5.186516    -15.215042     -4.091257     16.587219   :       1.0000
shell      13 of total      14 pairs       1
                13    -2.593647     16.228111     -4.091257     16.935671   :       1.0000
shell      14 of total      14 pairs       1
                14    12.966678    -10.723163     -4.091257     17.316448   :       1.0000
center             site_B            number of pairs
    2 [O_1_2py]  24 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.802933     -1.376012     -4.091257      5.146672   :       1.0000
shell       2 of total      14 pairs       1
                 2    -4.977229      3.115867     -4.091257      7.156803   :       1.0000
shell       3 of total      14 pairs       1
                 3    -4.977229     -5.867891     -4.091257      8.714548   :       1.0000
shell       4 of total      14 pairs       1
                 4     2.802933      7.607746     -4.091257      9.081443   :       1.0000
shell       5 of total      14 pairs       1
                 5     2.802933    -10.359770     -4.091257     11.485628   :       1.0000
shell       6 of total      14 pairs       1
                 6    10.583096      3.115867     -4.091257     11.766432   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.583096     -5.867891     -4.091257     12.773897   :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.757392     -1.376012     -4.091257     13.467845   :       1.0000
shell       9 of total      14 pairs       1
                 9    -4.977229     12.099625     -4.091257     13.708104   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.757392      7.607746     -4.091257     15.406727   :       1.0000
shell      11 of total      14 pairs       1
                11    -4.977229    -14.851649     -4.091257     16.188968   :       1.0000
shell      12 of total      14 pairs       1
                12    10.583096     12.099625     -4.091257     16.587381   :       1.0000
shell      13 of total      14 pairs       1
                13   -12.757392    -10.359770     -4.091257     16.935592   :       1.0000
shell      14 of total      14 pairs       1
                14     2.802933     16.591504     -4.091257     17.316836   :       1.0000
center             site_B            number of pairs
    2 [O_1_2py]  25 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.593128     -4.491729     -8.182514      9.687801   :       1.0000
shell       2 of total      15 pairs       1
                 2     2.593128      4.492029     -8.182514      9.687940   :       1.0000
shell       3 of total      15 pairs       1
                 3    -5.187034      0.000150     -8.182514      9.688078   :       1.0000
shell       4 of total      15 pairs       1
                 4    10.373291      0.000150     -8.182514     13.212066   :       1.0000
shell       5 of total      15 pairs       1
                 5    -5.187034     -8.983608     -8.182514     13.212270   :       1.0000
shell       6 of total      15 pairs       1
                 6    -5.187034      8.983908     -8.182514     13.212474   :       1.0000
shell       7 of total      15 pairs       1
                 7    10.373291     -8.983608     -8.182514     15.976981   :       1.0000
shell       8 of total      15 pairs       1
                 8     2.593128    -13.475487     -8.182514     15.977065   :       1.0000
shell       9 of total      15 pairs       1
                 9    10.373291      8.983908     -8.182514     15.977149   :       1.0000
shell      10 of total      15 pairs       1
                10     2.593128     13.475787     -8.182514     15.977318   :       1.0000
shell      11 of total      15 pairs       1
                11   -12.967197     -4.491729     -8.182514     15.977402   :       1.0000
shell      12 of total      15 pairs       1
                12   -12.967197      4.492029     -8.182514     15.977486   :       1.0000
shell      13 of total      15 pairs       1
                13     2.593128     -4.491729     16.365028     17.167239   :       1.0000
shell      14 of total      15 pairs       1
                14     2.593128      4.492029     16.365028     17.167317   :       1.0000
shell      15 of total      15 pairs       1
                15    -5.187034      0.000150     16.365028     17.167396   :       1.0000
center             site_B            number of pairs
    2 [O_1_2py]  26 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.174037     -4.491729     -8.182514      9.584133   :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.174037      4.492029     -8.182514      9.584273   :       1.0000
shell       3 of total      15 pairs       1
                 3     5.606126      0.000150     -8.182514      9.918779   :       1.0000
shell       4 of total      15 pairs       1
                 4    -9.954199      0.000150     -8.182514     12.885636   :       1.0000
shell       5 of total      15 pairs       1
                 5     5.606126     -8.983608     -8.182514     13.382354   :       1.0000
shell       6 of total      15 pairs       1
                 6     5.606126      8.983908     -8.182514     13.382555   :       1.0000
shell       7 of total      15 pairs       1
                 7    -9.954199     -8.983608     -8.182514     15.708114   :       1.0000
shell       8 of total      15 pairs       1
                 8    -9.954199      8.983908     -8.182514     15.708285   :       1.0000
shell       9 of total      15 pairs       1
                 9    -2.174037    -13.475487     -8.182514     15.914419   :       1.0000
shell      10 of total      15 pairs       1
                10    -2.174037     13.475787     -8.182514     15.914673   :       1.0000
shell      11 of total      15 pairs       1
                11    13.386289     -4.491729     -8.182514     16.319372   :       1.0000
shell      12 of total      15 pairs       1
                12    13.386289      4.492029     -8.182514     16.319454   :       1.0000
shell      13 of total      15 pairs       1
                13    -2.174037     -4.491729     16.365028     17.108951   :       1.0000
shell      14 of total      15 pairs       1
                14    -2.174037      4.492029     16.365028     17.109030   :       1.0000
shell      15 of total      15 pairs       1
                15     5.606126      0.000150     16.365028     17.298636   :       1.0000
center             site_B            number of pairs
    2 [O_1_2py]  27 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209546     -0.363243     -8.182514      8.193253   :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209546      8.620515     -8.182514     11.887419   :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570617      4.128636     -8.182514     11.887532   :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989708      4.128636     -8.182514     12.158726   :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570617     -4.855122     -8.182514     12.158947   :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989708     -4.855122     -8.182514     12.424218   :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209546     -9.347001     -8.182514     12.424326   :       1.0000
shell       8 of total      14 pairs       1
                 8     0.209546     -0.363243     16.365028     16.370400   :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.570617     13.112394     -8.182514     17.210539   :       1.0000
shell      10 of total      14 pairs       1
                10     7.989708     13.112394     -8.182514     17.398961   :       1.0000
shell      11 of total      14 pairs       1
                11   -15.350780     -0.363243     -8.182514     17.399193   :       1.0000
shell      12 of total      14 pairs       1
                12    15.769871     -0.363243     -8.182514     17.770040   :       1.0000
shell      13 of total      14 pairs       1
                13    -7.570617    -13.838880     -8.182514     17.770267   :       1.0000
shell      14 of total      14 pairs       1
                14     7.989708    -13.838880     -8.182514     17.952816   :       1.0000
center             site_B            number of pairs
    2 [O_1_2py]  28 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.174555     -1.739106      4.091257      4.948895   :       1.0000
shell       2 of total      14 pairs       1
                 2     5.605607      2.752773      4.091257      7.465854   :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.174555      7.244652      4.091257      8.599538   :       1.0000
shell       4 of total      14 pairs       1
                 4     5.605607     -6.230985      4.091257      9.326649   :       1.0000
shell       5 of total      14 pairs       1
                 5    -9.954718      2.752773      4.091257     11.109120   :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.174555    -10.722864      4.091257     11.681048   :       1.0000
shell       7 of total      14 pairs       1
                 7    -9.954718     -6.230985      4.091257     12.436236   :       1.0000
shell       8 of total      14 pairs       1
                 8     5.605607     11.736531      4.091257     13.634786   :       1.0000
shell       9 of total      14 pairs       1
                 9    13.385770     -1.739106      4.091257     14.104670   :       1.0000
shell      10 of total      14 pairs       1
                10    13.385770      7.244652      4.091257     15.760781   :       1.0000
shell      11 of total      14 pairs       1
                11    -9.954718     11.736531      4.091257     15.924226   :       1.0000
shell      12 of total      14 pairs       1
                12     5.605607    -15.214743      4.091257     16.722728   :       1.0000
shell      13 of total      14 pairs       1
                13    -2.174555     16.228410      4.091257     16.876859   :       1.0000
shell      14 of total      14 pairs       1
                14    13.385770    -10.722864      4.091257     17.632272   :       1.0000
center             site_B            number of pairs
    2 [O_1_2py]  29 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593647     -1.739106      4.091257      5.146832   :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.186516      2.752773      4.091257      7.156542   :       1.0000
shell       3 of total      14 pairs       1
                 3     2.593647      7.244652      4.091257      8.714951   :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.186516     -6.230985      4.091257      9.080942   :       1.0000
shell       5 of total      14 pairs       1
                 5    10.373810      2.752773      4.091257     11.486169   :       1.0000
shell       6 of total      14 pairs       1
                 6     2.593647    -10.722864      4.091257     11.766274   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373810     -6.230985      4.091257     12.774172   :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.186516     11.736531      4.091257     13.467906   :       1.0000
shell       9 of total      14 pairs       1
                 9   -12.966678     -1.739106      4.091257     13.707575   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.966678      7.244652      4.091257     15.406431   :       1.0000
shell      11 of total      14 pairs       1
                11    10.373810     11.736531      4.091257     16.189517   :       1.0000
shell      12 of total      14 pairs       1
                12    -5.186516    -15.214743      4.091257     16.586945   :       1.0000
shell      13 of total      14 pairs       1
                13     2.593647     16.228410      4.091257     16.935958   :       1.0000
shell      14 of total      14 pairs       1
                14   -12.966678    -10.722864      4.091257     17.316262   :       1.0000
center             site_B            number of pairs
    2 [O_1_2py]  30 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209546      3.115268      4.091257      5.146570   :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209546     -5.868490      4.091257      7.156918   :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570617     -1.376611      4.091257      8.714797   :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989708     -1.376611      4.091257      9.081238   :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570617      7.607147      4.091257     11.485700   :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989708      7.607147      4.091257     11.766159   :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209546     12.099026      4.091257     12.773751   :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.570617    -10.360369      4.091257     13.468106   :       1.0000
shell       9 of total      14 pairs       1
                 9     7.989708    -10.360369      4.091257     13.708066   :       1.0000
shell      10 of total      14 pairs       1
                10     0.209546    -14.852248      4.091257     15.406868   :       1.0000
shell      11 of total      14 pairs       1
                11   -15.350780      3.115268      4.091257     16.189185   :       1.0000
shell      12 of total      14 pairs       1
                12    15.769871      3.115268      4.091257     16.587107   :       1.0000
shell      13 of total      14 pairs       1
                13   -15.350780     -5.868490      4.091257     16.935879   :       1.0000
shell      14 of total      14 pairs       1
                14    15.769871     -5.868490      4.091257     17.316651   :       1.0000
center             site_B            number of pairs
    3 [O_2_2py]   1 Al           14
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     2.383842      1.376312      2.510723      3.725676   :       1.0000
shell       2 of total       9 pairs       1
                 2    -5.396321     -3.115567      2.510723      6.717944   :       1.0000
shell       3 of total       9 pairs       2
                 3    -5.396321      5.868191      2.510723      8.358210   :       1.0000
                 4     2.383842     -7.607446      2.510723      8.358210   :       1.0000
shell       4 of total       9 pairs       2
                 5     2.383842     10.360070      2.510723     10.923254   :       1.0000
                 6    10.164004     -3.115567      2.510723     10.923254   :       1.0000
shell       5 of total       9 pairs       1
                 7    10.164004      5.868191      2.510723     12.001932   :       1.0000
shell       6 of total       9 pairs       2
                 8   -13.176483      1.376312      2.510723     13.483979   :       1.0000
                 9    -5.396321    -12.099325      2.510723     13.483979   :       1.0000
shell       7 of total       9 pairs       1
                10   -13.176483     -7.607446      2.510723     15.420658   :       1.0000
shell       8 of total       9 pairs       2
                11    -5.396321     14.851949      2.510723     16.000137   :       1.0000
                12    10.164004    -12.099325      2.510723     16.000137   :       1.0000
shell       9 of total       9 pairs       2
                13   -13.176483     10.360070      2.510723     16.948584   :       1.0000
                14     2.383842    -16.591204      2.510723     16.948584   :       1.0000
center             site_B            number of pairs
    3 [O_2_2py]   2 Al           13
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     2.383842      1.376312      9.763049     10.143671   :       1.0000
shell       2 of total       9 pairs       1
                 2    -5.396321     -3.115567      9.763049     11.582062   :       1.0000
shell       3 of total       9 pairs       2
                 3    -5.396321      5.868191      9.763049     12.604486   :       1.0000
                 4     2.383842     -7.607446      9.763049     12.604486   :       1.0000
shell       4 of total       9 pairs       2
                 5     2.383842     10.360070      9.763049     14.433671   :       1.0000
                 6    10.164004     -3.115567      9.763049     14.433671   :       1.0000
shell       5 of total       9 pairs       1
                 7     2.383842      1.376312    -14.784494     15.038557   :       1.0000
shell       6 of total       9 pairs       1
                 8    10.164004      5.868191      9.763049     15.266295   :       1.0000
shell       7 of total       9 pairs       1
                 9    -5.396321     -3.115567    -14.784494     16.043949   :       1.0000
shell       8 of total       9 pairs       2
                10   -13.176483      1.376312      9.763049     16.456946   :       1.0000
                11    -5.396321    -12.099325      9.763049     16.456946   :       1.0000
shell       9 of total       9 pairs       2
                12    -5.396321      5.868191    -14.784494     16.796940   :       1.0000
                13     2.383842     -7.607446    -14.784494     16.796940   :       1.0000
center             site_B            number of pairs
    3 [O_2_2py]   3 Cr           14
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     2.383842      1.376312     -2.510723      3.725676   :       1.0000
shell       2 of total       9 pairs       1
                 2    -5.396321     -3.115567     -2.510723      6.717944   :       1.0000
shell       3 of total       9 pairs       2
                 3    -5.396321      5.868191     -2.510723      8.358210   :       1.0000
                 4     2.383842     -7.607446     -2.510723      8.358210   :       1.0000
shell       4 of total       9 pairs       2
                 5     2.383842     10.360070     -2.510723     10.923254   :       1.0000
                 6    10.164004     -3.115567     -2.510723     10.923254   :       1.0000
shell       5 of total       9 pairs       1
                 7    10.164004      5.868191     -2.510723     12.001932   :       1.0000
shell       6 of total       9 pairs       2
                 8   -13.176483      1.376312     -2.510723     13.483979   :       1.0000
                 9    -5.396321    -12.099325     -2.510723     13.483979   :       1.0000
shell       7 of total       9 pairs       1
                10   -13.176483     -7.607446     -2.510723     15.420658   :       1.0000
shell       8 of total       9 pairs       2
                11    -5.396321     14.851949     -2.510723     16.000137   :       1.0000
                12    10.164004    -12.099325     -2.510723     16.000137   :       1.0000
shell       9 of total       9 pairs       2
                13   -13.176483     10.360070     -2.510723     16.948584   :       1.0000
                14     2.383842    -16.591204     -2.510723     16.948584   :       1.0000
center             site_B            number of pairs
    3 [O_2_2py]   4 Al           13
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     2.383842      1.376312     -9.763049     10.143671   :       1.0000
shell       2 of total       9 pairs       1
                 2    -5.396321     -3.115567     -9.763049     11.582062   :       1.0000
shell       3 of total       9 pairs       2
                 3    -5.396321      5.868191     -9.763049     12.604486   :       1.0000
                 4     2.383842     -7.607446     -9.763049     12.604486   :       1.0000
shell       4 of total       9 pairs       2
                 5     2.383842     10.360070     -9.763049     14.433671   :       1.0000
                 6    10.164004     -3.115567     -9.763049     14.433671   :       1.0000
shell       5 of total       9 pairs       1
                 7     2.383842      1.376312     14.784494     15.038557   :       1.0000
shell       6 of total       9 pairs       1
                 8    10.164004      5.868191     -9.763049     15.266295   :       1.0000
shell       7 of total       9 pairs       1
                 9    -5.396321     -3.115567     14.784494     16.043949   :       1.0000
shell       8 of total       9 pairs       2
                10   -13.176483      1.376312     -9.763049     16.456946   :       1.0000
                11    -5.396321    -12.099325     -9.763049     16.456946   :       1.0000
shell       9 of total       9 pairs       2
                12    -5.396321      5.868191     14.784494     16.796940   :       1.0000
                13     2.383842     -7.607446     14.784494     16.796940   :       1.0000
center             site_B            number of pairs
    3 [O_2_2py]   5 Al           15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -0.209546     -3.115567     10.693155     11.139759   :       1.0000
shell       2 of total      15 pairs       1
                 2    -0.209546      5.868191     10.693155     12.199309   :       1.0000
shell       3 of total      15 pairs       1
                 3     7.570617      1.376312     10.693155     13.173915   :       1.0000
shell       4 of total      15 pairs       1
                 4    -7.989708      1.376312     10.693155     13.419137   :       1.0000
shell       5 of total      15 pairs       1
                 5    -0.209546     -3.115567    -13.854387     14.201927   :       1.0000
shell       6 of total      15 pairs       1
                 6    -0.209546      5.868191    -13.854387     15.047379   :       1.0000
shell       7 of total      15 pairs       1
                 7     7.570617     -7.607446     10.693155     15.150282   :       1.0000
shell       8 of total      15 pairs       1
                 8    -7.989708     -7.607446     10.693155     15.363992   :       1.0000
shell       9 of total      15 pairs       1
                 9     7.570617      1.376312    -13.854387     15.847792   :       1.0000
shell      10 of total      15 pairs       1
                10    -7.989708      1.376312    -13.854387     16.052219   :       1.0000
shell      11 of total      15 pairs       1
                11    -0.209546    -12.099325     10.693155     16.148720   :       1.0000
shell      12 of total      15 pairs       1
                12     7.570617     10.360070     10.693155     16.702959   :       1.0000
shell      13 of total      15 pairs       1
                13    -7.989708     10.360070     10.693155     16.897043   :       1.0000
shell      14 of total      15 pairs       1
                14     7.570617     -7.607446    -13.854387     17.525168   :       1.0000
shell      15 of total      15 pairs       1
                15    -7.989708     -7.607446    -13.854387     17.710244   :       1.0000
center             site_B            number of pairs
    3 [O_2_2py]   6 Al           13
               no        px            py            pz           |p|               weight
max shells:      13
shell       1 of total      13 pairs       1
                 1    -0.209546     -3.115567     -6.602062      7.303279   :       1.0000
shell       2 of total      13 pairs       1
                 2    -0.209546      5.868191     -6.602062      8.835541   :       1.0000
shell       3 of total      13 pairs       1
                 3     7.570617      1.376312     -6.602062     10.138821   :       1.0000
shell       4 of total      13 pairs       1
                 4    -7.989708      1.376312     -6.602062     10.455472   :       1.0000
shell       5 of total      13 pairs       1
                 5     7.570617     -7.607446     -6.602062     12.600583   :       1.0000
shell       6 of total      13 pairs       1
                 6    -7.989708     -7.607446     -6.602062     12.856745   :       1.0000
shell       7 of total      13 pairs       1
                 7    -0.209546    -12.099325     -6.602062     13.784948   :       1.0000
shell       8 of total      13 pairs       1
                 8     7.570617     10.360070     -6.602062     14.430263   :       1.0000
shell       9 of total      13 pairs       1
                 9    -7.989708     10.360070     -6.602062     14.654477   :       1.0000
shell      10 of total      13 pairs       1
                10    -0.209546     14.851949     -6.602062     16.254584   :       1.0000
shell      11 of total      13 pairs       1
                11    15.350780     -3.115567     -6.602062     16.998247   :       1.0000
shell      12 of total      13 pairs       1
                12   -15.769871     -3.115567     -6.602062     17.377653   :       1.0000
shell      13 of total      13 pairs       1
                13    15.350780      5.868191     -6.602062     17.710712   :       1.0000
center             site_B            number of pairs
    3 [O_2_2py]   7 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209546     -3.115567      5.671710      6.474485   :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209546      5.868191      5.671710      8.163814   :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570617      1.376312      5.671710      9.559119   :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989708      1.376312      5.671710      9.894340   :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570617     -7.607446      5.671710     12.139018   :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989708     -7.607446      5.671710     12.404716   :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209546    -12.099325      5.671710     13.364351   :       1.0000
shell       8 of total      14 pairs       1
                 8     7.570617     10.360070      5.671710     14.029026   :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.989708     10.360070      5.671710     14.259550   :       1.0000
shell      10 of total      14 pairs       1
                10    -0.209546     14.851949      5.671710     15.899452   :       1.0000
shell      11 of total      14 pairs       1
                11    15.350780     -3.115567      5.671710     16.658976   :       1.0000
shell      12 of total      14 pairs       1
                12   -15.769871     -3.115567      5.671710     17.045934   :       1.0000
shell      13 of total      14 pairs       1
                13    15.350780      5.868191      5.671710     17.385350   :       1.0000
shell      14 of total      14 pairs       1
                14   -15.769871      5.868191      5.671710     17.756486   :       1.0000
center             site_B            number of pairs
    3 [O_2_2py]   8 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209546     -3.115567     -1.580616      3.499860   :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209546      5.868191     -1.580616      6.080947   :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570617      1.376312     -1.580616      7.855369   :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989708      1.376312     -1.580616      8.260026   :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570617     -7.607446     -1.580616     10.848310   :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989708     -7.607446     -1.580616     11.144821   :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209546    -12.099325     -1.580616     12.203931   :       1.0000
shell       8 of total      14 pairs       1
                 8     7.570617     10.360070     -1.580616     12.928404   :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.989708     10.360070     -1.580616     13.178195   :       1.0000
shell      10 of total      14 pairs       1
                10    -0.209546     14.851949     -1.580616     14.937290   :       1.0000
shell      11 of total      14 pairs       1
                11    15.350780     -3.115567     -1.580616     15.743301   :       1.0000
shell      12 of total      14 pairs       1
                12   -15.769871     -3.115567     -1.580616     16.152212   :       1.0000
shell      13 of total      14 pairs       1
                13    15.350780      5.868191     -1.580616     16.510010   :       1.0000
shell      14 of total      14 pairs       1
                14   -15.769871      5.868191     -1.580616     16.900380   :       1.0000
center             site_B            number of pairs
    3 [O_2_2py]   9 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.802933      1.376312     -5.671710      6.474485   :       1.0000
shell       2 of total      14 pairs       1
                 2     4.977229     -3.115567     -5.671710      8.163814   :       1.0000
shell       3 of total      14 pairs       1
                 3     4.977229      5.868191     -5.671710      9.559119   :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.802933     -7.607446     -5.671710      9.894340   :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.802933     10.360070     -5.671710     12.139018   :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.583096     -3.115567     -5.671710     12.404716   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.583096      5.868191     -5.671710     13.364351   :       1.0000
shell       8 of total      14 pairs       1
                 8    12.757392      1.376312     -5.671710     14.029026   :       1.0000
shell       9 of total      14 pairs       1
                 9     4.977229    -12.099325     -5.671710     14.259550   :       1.0000
shell      10 of total      14 pairs       1
                10    12.757392     -7.607446     -5.671710     15.899452   :       1.0000
shell      11 of total      14 pairs       1
                11     4.977229     14.851949     -5.671710     16.658976   :       1.0000
shell      12 of total      14 pairs       1
                12   -10.583096    -12.099325     -5.671710     17.045934   :       1.0000
shell      13 of total      14 pairs       1
                13    12.757392     10.360070     -5.671710     17.385350   :       1.0000
shell      14 of total      14 pairs       1
                14    -2.802933    -16.591204     -5.671710     17.756486   :       1.0000
center             site_B            number of pairs
    3 [O_2_2py]  10 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.802933      1.376312      1.580616      3.499860   :       1.0000
shell       2 of total      14 pairs       1
                 2     4.977229     -3.115567      1.580616      6.080947   :       1.0000
shell       3 of total      14 pairs       1
                 3     4.977229      5.868191      1.580616      7.855369   :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.802933     -7.607446      1.580616      8.260026   :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.802933     10.360070      1.580616     10.848310   :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.583096     -3.115567      1.580616     11.144821   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.583096      5.868191      1.580616     12.203931   :       1.0000
shell       8 of total      14 pairs       1
                 8    12.757392      1.376312      1.580616     12.928404   :       1.0000
shell       9 of total      14 pairs       1
                 9     4.977229    -12.099325      1.580616     13.178195   :       1.0000
shell      10 of total      14 pairs       1
                10    12.757392     -7.607446      1.580616     14.937290   :       1.0000
shell      11 of total      14 pairs       1
                11     4.977229     14.851949      1.580616     15.743301   :       1.0000
shell      12 of total      14 pairs       1
                12   -10.583096    -12.099325      1.580616     16.152212   :       1.0000
shell      13 of total      14 pairs       1
                13    12.757392     10.360070      1.580616     16.510010   :       1.0000
shell      14 of total      14 pairs       1
                14    -2.802933    -16.591204      1.580616     16.900380   :       1.0000
center             site_B            number of pairs
    3 [O_2_2py]  11 Al           15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.802933      1.376312    -10.693155     11.139759   :       1.0000
shell       2 of total      15 pairs       1
                 2     4.977229     -3.115567    -10.693155     12.199309   :       1.0000
shell       3 of total      15 pairs       1
                 3     4.977229      5.868191    -10.693155     13.173915   :       1.0000
shell       4 of total      15 pairs       1
                 4    -2.802933     -7.607446    -10.693155     13.419137   :       1.0000
shell       5 of total      15 pairs       1
                 5    -2.802933      1.376312     13.854387     14.201927   :       1.0000
shell       6 of total      15 pairs       1
                 6     4.977229     -3.115567     13.854387     15.047379   :       1.0000
shell       7 of total      15 pairs       1
                 7    -2.802933     10.360070    -10.693155     15.150282   :       1.0000
shell       8 of total      15 pairs       1
                 8   -10.583096     -3.115567    -10.693155     15.363992   :       1.0000
shell       9 of total      15 pairs       1
                 9     4.977229      5.868191     13.854387     15.847792   :       1.0000
shell      10 of total      15 pairs       1
                10    -2.802933     -7.607446     13.854387     16.052219   :       1.0000
shell      11 of total      15 pairs       1
                11   -10.583096      5.868191    -10.693155     16.148720   :       1.0000
shell      12 of total      15 pairs       1
                12    12.757392      1.376312    -10.693155     16.702959   :       1.0000
shell      13 of total      15 pairs       1
                13     4.977229    -12.099325    -10.693155     16.897043   :       1.0000
shell      14 of total      15 pairs       1
                14    -2.802933     10.360070     13.854387     17.525168   :       1.0000
shell      15 of total      15 pairs       1
                15   -10.583096     -3.115567     13.854387     17.710244   :       1.0000
center             site_B            number of pairs
    3 [O_2_2py]  12 Al           13
               no        px            py            pz           |p|               weight
max shells:      13
shell       1 of total      13 pairs       1
                 1    -2.802933      1.376312      6.602062      7.303279   :       1.0000
shell       2 of total      13 pairs       1
                 2     4.977229     -3.115567      6.602062      8.835541   :       1.0000
shell       3 of total      13 pairs       1
                 3     4.977229      5.868191      6.602062     10.138821   :       1.0000
shell       4 of total      13 pairs       1
                 4    -2.802933     -7.607446      6.602062     10.455472   :       1.0000
shell       5 of total      13 pairs       1
                 5    -2.802933     10.360070      6.602062     12.600583   :       1.0000
shell       6 of total      13 pairs       1
                 6   -10.583096     -3.115567      6.602062     12.856745   :       1.0000
shell       7 of total      13 pairs       1
                 7   -10.583096      5.868191      6.602062     13.784948   :       1.0000
shell       8 of total      13 pairs       1
                 8    12.757392      1.376312      6.602062     14.430263   :       1.0000
shell       9 of total      13 pairs       1
                 9     4.977229    -12.099325      6.602062     14.654477   :       1.0000
shell      10 of total      13 pairs       1
                10    12.757392     -7.607446      6.602062     16.254584   :       1.0000
shell      11 of total      13 pairs       1
                11     4.977229     14.851949      6.602062     16.998247   :       1.0000
shell      12 of total      13 pairs       1
                12   -10.583096    -12.099325      6.602062     17.377653   :       1.0000
shell      13 of total      13 pairs       1
                13    12.757392     10.360070      6.602062     17.710712   :       1.0000
center             site_B            number of pairs
    3 [O_2_2py]  13 O            12
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     4.767684      0.000000      0.000000      4.767684   :       1.0000
shell       2 of total       7 pairs       2
                 2    -3.012479     -4.491879      0.000000      5.408512   :       1.0000
                 3    -3.012479      4.491879      0.000000      5.408512   :       1.0000
shell       3 of total       7 pairs       2
                 4     4.767684     -8.983758      0.000000     10.170483   :       1.0000
                 5     4.767684      8.983758      0.000000     10.170483   :       1.0000
shell       4 of total       7 pairs       1
                 6   -10.792642     -0.000000      0.000000     10.792642   :       1.0000
shell       5 of total       7 pairs       2
                 7    12.547846     -4.491879      0.000000     13.327619   :       1.0000
                 8    12.547846      4.491879      0.000000     13.327619   :       1.0000
shell       6 of total       7 pairs       2
                 9    -3.012479    -13.475637      0.000000     13.808252   :       1.0000
                10    -3.012479     13.475637      0.000000     13.808252   :       1.0000
shell       7 of total       7 pairs       2
                11   -10.792642     -8.983758      0.000000     14.042401   :       1.0000
                12   -10.792642      8.983758      0.000000     14.042401   :       1.0000
center             site_B            number of pairs
    3 [O_2_2py]  14 O            19
               no        px            py            pz           |p|               weight
max shells:       4
shell       1 of total       4 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :       1.0000
shell       2 of total       4 pairs       6
                 2    -7.780163     -4.491879      0.000000      8.983758   :       1.0000
                 3    -7.780163      4.491879      0.000000      8.983758   :       1.0000
                 4     0.000000     -8.983758      0.000000      8.983758   :       1.0000
                 5     0.000000      8.983758      0.000000      8.983758   :       1.0000
                 6     7.780163     -4.491879      0.000000      8.983758   :       1.0000
                 7     7.780163      4.491879      0.000000      8.983758   :       1.0000
shell       3 of total       4 pairs       6
                 8   -15.560325     -0.000000      0.000000     15.560325   :       1.0000
                 9    -7.780163    -13.475637      0.000000     15.560325   :       1.0000
                10    -7.780163     13.475637      0.000000     15.560325   :       1.0000
                11     7.780163    -13.475637      0.000000     15.560325   :       1.0000
                12     7.780163     13.475637      0.000000     15.560325   :       1.0000
                13    15.560325      0.000000      0.000000     15.560325   :       1.0000
shell       4 of total       4 pairs       6
                14   -15.560325     -8.983758      0.000000     17.967516   :       1.0000
                15   -15.560325      8.983758      0.000000     17.967516   :       1.0000
                16     0.000000    -17.967516      0.000000     17.967516   :       1.0000
                17     0.000000     17.967516      0.000000     17.967516   :       1.0000
                18    15.560325     -8.983758      0.000000     17.967516   :       1.0000
                19    15.560325      8.983758      0.000000     17.967516   :       1.0000
center             site_B            number of pairs
    3 [O_2_2py]  15 O            12
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     2.383842      4.128935      0.000000      4.767684   :       1.0000
shell       2 of total       7 pairs       2
                 2    -5.396321     -0.362944      0.000000      5.408512   :       1.0000
                 3     2.383842     -4.854823      0.000000      5.408512   :       1.0000
shell       3 of total       7 pairs       2
                 4    -5.396321      8.620814      0.000000     10.170483   :       1.0000
                 5    10.164004     -0.362944      0.000000     10.170483   :       1.0000
shell       4 of total       7 pairs       1
                 6    -5.396321     -9.346702      0.000000     10.792642   :       1.0000
shell       5 of total       7 pairs       2
                 7     2.383842     13.112693      0.000000     13.327619   :       1.0000
                 8    10.164004      8.620814      0.000000     13.327619   :       1.0000
shell       6 of total       7 pairs       2
                 9   -13.176483      4.128935      0.000000     13.808252   :       1.0000
                10    10.164004     -9.346702      0.000000     13.808252   :       1.0000
shell       7 of total       7 pairs       2
                11   -13.176483     -4.854823      0.000000     14.042401   :       1.0000
                12     2.383842    -13.838581      0.000000     14.042401   :       1.0000
center             site_B            number of pairs
    3 [O_2_2py]  16 O            14
               no        px            py            pz           |p|               weight
max shells:       5
shell       1 of total       5 pairs       2
                 1     0.000000      2.752623    -12.273771     12.578648   :       1.0000
                 2     0.000000      2.752623     12.273771     12.578648   :       1.0000
shell       2 of total       5 pairs       2
                 3     0.000000     -6.231135    -12.273771     13.764901   :       1.0000
                 4     0.000000     -6.231135     12.273771     13.764901   :       1.0000
shell       3 of total       5 pairs       4
                 5    -7.780163     -1.739256    -12.273771     14.635621   :       1.0000
                 6    -7.780163     -1.739256     12.273771     14.635621   :       1.0000
                 7     7.780163     -1.739256    -12.273771     14.635621   :       1.0000
                 8     7.780163     -1.739256     12.273771     14.635621   :       1.0000
shell       4 of total       5 pairs       4
                 9    -7.780163      7.244502    -12.273771     16.237586   :       1.0000
                10    -7.780163      7.244502     12.273771     16.237586   :       1.0000
                11     7.780163      7.244502    -12.273771     16.237586   :       1.0000
                12     7.780163      7.244502     12.273771     16.237586   :       1.0000
shell       5 of total       5 pairs       2
                13     0.000000     11.736381    -12.273771     16.981994   :       1.0000
                14     0.000000     11.736381     12.273771     16.981994   :       1.0000
center             site_B            number of pairs
    3 [O_2_2py]  17 O            18
               no        px            py            pz           |p|               weight
max shells:       6
shell       1 of total       6 pairs       2
                 1    -3.012479     -1.739256    -12.273771     12.757174   :       1.0000
                 2    -3.012479     -1.739256     12.273771     12.757174   :       1.0000
shell       2 of total       6 pairs       2
                 3     4.767684      2.752623    -12.273771     13.451885   :       1.0000
                 4     4.767684      2.752623     12.273771     13.451885   :       1.0000
shell       3 of total       6 pairs       4
                 5    -3.012479      7.244502    -12.273771     14.567200   :       1.0000
                 6    -3.012479      7.244502     12.273771     14.567200   :       1.0000
                 7     4.767684     -6.231135    -12.273771     14.567200   :       1.0000
                 8     4.767684     -6.231135     12.273771     14.567200   :       1.0000
shell       4 of total       6 pairs       4
                 9   -10.792642      2.752623    -12.273771     16.574182   :       1.0000
                10   -10.792642      2.752623     12.273771     16.574182   :       1.0000
                11    -3.012479    -10.723014    -12.273771     16.574182   :       1.0000
                12    -3.012479    -10.723014     12.273771     16.574182   :       1.0000
shell       5 of total       6 pairs       2
                13   -10.792642     -6.231135    -12.273771     17.491530   :       1.0000
                14   -10.792642     -6.231135     12.273771     17.491530   :       1.0000
shell       6 of total       6 pairs       4
                15     4.767684     11.736381    -12.273771     17.638563   :       1.0000
                16     4.767684     11.736381     12.273771     17.638563   :       1.0000
                17    12.547846     -1.739256    -12.273771     17.638563   :       1.0000
                18    12.547846     -1.739256     12.273771     17.638563   :       1.0000
center             site_B            number of pairs
    3 [O_2_2py]  18 O            14
               no        px            py            pz           |p|               weight
max shells:       5
shell       1 of total       5 pairs       2
                 1     2.383842     -1.376312    -12.273771     12.578648   :       1.0000
                 2     2.383842     -1.376312     12.273771     12.578648   :       1.0000
shell       2 of total       5 pairs       2
                 3    -5.396321      3.115567    -12.273771     13.764901   :       1.0000
                 4    -5.396321      3.115567     12.273771     13.764901   :       1.0000
shell       3 of total       5 pairs       4
                 5    -5.396321     -5.868191    -12.273771     14.635621   :       1.0000
                 6    -5.396321     -5.868191     12.273771     14.635621   :       1.0000
                 7     2.383842      7.607446    -12.273771     14.635621   :       1.0000
                 8     2.383842      7.607446     12.273771     14.635621   :       1.0000
shell       4 of total       5 pairs       4
                 9     2.383842    -10.360070    -12.273771     16.237586   :       1.0000
                10     2.383842    -10.360070     12.273771     16.237586   :       1.0000
                11    10.164004      3.115567    -12.273771     16.237586   :       1.0000
                12    10.164004      3.115567     12.273771     16.237586   :       1.0000
shell       5 of total       5 pairs       2
                13    10.164004     -5.868191    -12.273771     16.981994   :       1.0000
                14    10.164004     -5.868191     12.273771     16.981994   :       1.0000
center             site_B            number of pairs
    3 [O_2_2py]  19 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.174555      4.491729      8.182514      9.584251   :       1.0000
shell       2 of total      15 pairs       1
                 2     2.174555     -4.492029      8.182514      9.584391   :       1.0000
shell       3 of total      15 pairs       1
                 3    -5.605607     -0.000150      8.182514      9.918486   :       1.0000
shell       4 of total      15 pairs       1
                 4     9.954718     -0.000150      8.182514     12.886037   :       1.0000
shell       5 of total      15 pairs       1
                 5    -5.605607      8.983608      8.182514     13.382137   :       1.0000
shell       6 of total      15 pairs       1
                 6    -5.605607     -8.983908      8.182514     13.382338   :       1.0000
shell       7 of total      15 pairs       1
                 7     9.954718      8.983608      8.182514     15.708443   :       1.0000
shell       8 of total      15 pairs       1
                 8     9.954718     -8.983908      8.182514     15.708614   :       1.0000
shell       9 of total      15 pairs       1
                 9     2.174555     13.475487      8.182514     15.914490   :       1.0000
shell      10 of total      15 pairs       1
                10     2.174555    -13.475787      8.182514     15.914743   :       1.0000
shell      11 of total      15 pairs       1
                11   -13.385770      4.491729      8.182514     16.318946   :       1.0000
shell      12 of total      15 pairs       1
                12   -13.385770     -4.492029      8.182514     16.319029   :       1.0000
shell      13 of total      15 pairs       1
                13     2.174555      4.491729    -16.365028     17.109017   :       1.0000
shell      14 of total      15 pairs       1
                14     2.174555     -4.492029    -16.365028     17.109096   :       1.0000
shell      15 of total      15 pairs       1
                15    -5.605607     -0.000150    -16.365028     17.298468   :       1.0000
center             site_B            number of pairs
    3 [O_2_2py]  20 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     5.186516     -0.000150      8.182514      9.687801   :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.593647      4.491729      8.182514      9.687940   :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.593647     -4.492029      8.182514      9.688078   :       1.0000
shell       4 of total      15 pairs       1
                 4     5.186516      8.983608      8.182514     13.212066   :       1.0000
shell       5 of total      15 pairs       1
                 5     5.186516     -8.983908      8.182514     13.212270   :       1.0000
shell       6 of total      15 pairs       1
                 6   -10.373810     -0.000150      8.182514     13.212474   :       1.0000
shell       7 of total      15 pairs       1
                 7    12.966678      4.491729      8.182514     15.976981   :       1.0000
shell       8 of total      15 pairs       1
                 8    12.966678     -4.492029      8.182514     15.977065   :       1.0000
shell       9 of total      15 pairs       1
                 9    -2.593647     13.475487      8.182514     15.977149   :       1.0000
shell      10 of total      15 pairs       1
                10   -10.373810      8.983608      8.182514     15.977318   :       1.0000
shell      11 of total      15 pairs       1
                11    -2.593647    -13.475787      8.182514     15.977402   :       1.0000
shell      12 of total      15 pairs       1
                12   -10.373810     -8.983908      8.182514     15.977486   :       1.0000
shell      13 of total      15 pairs       1
                13     5.186516     -0.000150    -16.365028     17.167239   :       1.0000
shell      14 of total      15 pairs       1
                14    -2.593647      4.491729    -16.365028     17.167317   :       1.0000
shell      15 of total      15 pairs       1
                15    -2.593647     -4.492029    -16.365028     17.167396   :       1.0000
center             site_B            number of pairs
    3 [O_2_2py]  21 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209546     -0.362644      8.182514      8.193226   :       1.0000
shell       2 of total      14 pairs       1
                 2     7.570617      4.129235      8.182514     11.887740   :       1.0000
shell       3 of total      14 pairs       1
                 3    -0.209546      8.621114      8.182514     11.887853   :       1.0000
shell       4 of total      14 pairs       1
                 4     7.570617     -4.854523      8.182514     12.158708   :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.989708      4.129235      8.182514     12.158929   :       1.0000
shell       6 of total      14 pairs       1
                 6    -0.209546     -9.346402      8.182514     12.423876   :       1.0000
shell       7 of total      14 pairs       1
                 7    -7.989708     -4.854523      8.182514     12.423984   :       1.0000
shell       8 of total      14 pairs       1
                 8    -0.209546     -0.362644    -16.365028     16.370387   :       1.0000
shell       9 of total      14 pairs       1
                 9     7.570617     13.112993      8.182514     17.210995   :       1.0000
shell      10 of total      14 pairs       1
                10    15.350780     -0.362644      8.182514     17.399180   :       1.0000
shell      11 of total      14 pairs       1
                11    -7.989708     13.112993      8.182514     17.399412   :       1.0000
shell      12 of total      14 pairs       1
                12     7.570617    -13.838281      8.182514     17.769800   :       1.0000
shell      13 of total      14 pairs       1
                13   -15.769871     -0.362644      8.182514     17.770028   :       1.0000
shell      14 of total      14 pairs       1
                14    -7.989708    -13.838281      8.182514     17.952354   :       1.0000
center             site_B            number of pairs
    3 [O_2_2py]  22 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593128     -1.739405     -4.091257      5.146672   :       1.0000
shell       2 of total      14 pairs       1
                 2     5.187034      2.752474     -4.091257      7.156803   :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.593128      7.244353     -4.091257      8.714548   :       1.0000
shell       4 of total      14 pairs       1
                 4     5.187034     -6.231284     -4.091257      9.081443   :       1.0000
shell       5 of total      14 pairs       1
                 5   -10.373291      2.752474     -4.091257     11.485628   :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.593128    -10.723163     -4.091257     11.766432   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373291     -6.231284     -4.091257     12.773897   :       1.0000
shell       8 of total      14 pairs       1
                 8     5.187034     11.736232     -4.091257     13.467845   :       1.0000
shell       9 of total      14 pairs       1
                 9    12.967197     -1.739405     -4.091257     13.708104   :       1.0000
shell      10 of total      14 pairs       1
                10    12.967197      7.244353     -4.091257     15.406727   :       1.0000
shell      11 of total      14 pairs       1
                11   -10.373291     11.736232     -4.091257     16.188968   :       1.0000
shell      12 of total      14 pairs       1
                12     5.187034    -15.215042     -4.091257     16.587381   :       1.0000
shell      13 of total      14 pairs       1
                13    -2.593128     16.228111     -4.091257     16.935592   :       1.0000
shell      14 of total      14 pairs       1
                14    12.967197    -10.723163     -4.091257     17.316836   :       1.0000
center             site_B            number of pairs
    3 [O_2_2py]  23 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.174037     -1.739405     -4.091257      4.948773   :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.606126      2.752474     -4.091257      7.466133   :       1.0000
shell       3 of total      14 pairs       1
                 3     2.174037      7.244353     -4.091257      8.599155   :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.606126     -6.231284     -4.091257      9.327161   :       1.0000
shell       5 of total      14 pairs       1
                 5     9.954199      2.752474     -4.091257     11.108581   :       1.0000
shell       6 of total      14 pairs       1
                 6     2.174037    -10.723163     -4.091257     11.681226   :       1.0000
shell       7 of total      14 pairs       1
                 7     9.954199     -6.231284     -4.091257     12.435971   :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.606126     11.736232     -4.091257     13.634741   :       1.0000
shell       9 of total      14 pairs       1
                 9   -13.386289     -1.739405     -4.091257     14.105199   :       1.0000
shell      10 of total      14 pairs       1
                10   -13.386289      7.244353     -4.091257     15.761083   :       1.0000
shell      11 of total      14 pairs       1
                11     9.954199     11.736232     -4.091257     15.923681   :       1.0000
shell      12 of total      14 pairs       1
                12    -5.606126    -15.215042     -4.091257     16.723174   :       1.0000
shell      13 of total      14 pairs       1
                13     2.174037     16.228111     -4.091257     16.876504   :       1.0000
shell      14 of total      14 pairs       1
                14   -13.386289    -10.723163     -4.091257     17.632848   :       1.0000
center             site_B            number of pairs
    3 [O_2_2py]  24 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209546      3.115867     -4.091257      5.146933   :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209546     -5.867891     -4.091257      7.156427   :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570617     -1.376012     -4.091257      8.714702   :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989708     -1.376012     -4.091257      9.081147   :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570617      7.607746     -4.091257     11.486097   :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989708      7.607746     -4.091257     11.766547   :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209546     12.099625     -4.091257     12.774318   :       1.0000
shell       8 of total      14 pairs       1
                 8     7.570617    -10.359770     -4.091257     13.467645   :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.989708    -10.359770     -4.091257     13.707613   :       1.0000
shell      10 of total      14 pairs       1
                10    -0.209546    -14.851649     -4.091257     15.406290   :       1.0000
shell      11 of total      14 pairs       1
                11    15.350780      3.115867     -4.091257     16.189300   :       1.0000
shell      12 of total      14 pairs       1
                12   -15.769871      3.115867     -4.091257     16.587219   :       1.0000
shell      13 of total      14 pairs       1
                13    15.350780     -5.867891     -4.091257     16.935671   :       1.0000
shell      14 of total      14 pairs       1
                14   -15.769871     -5.867891     -4.091257     17.316448   :       1.0000
center             site_B            number of pairs
    3 [O_2_2py]  25 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.419351      0.000150     -8.182514      8.193253   :       1.0000
shell       2 of total      14 pairs       1
                 2     7.360812     -4.491729     -8.182514     11.887419   :       1.0000
shell       3 of total      14 pairs       1
                 3     7.360812      4.492029     -8.182514     11.887532   :       1.0000
shell       4 of total      14 pairs       1
                 4    -0.419351     -8.983608     -8.182514     12.158726   :       1.0000
shell       5 of total      14 pairs       1
                 5    -0.419351      8.983908     -8.182514     12.158947   :       1.0000
shell       6 of total      14 pairs       1
                 6    -8.199513     -4.491729     -8.182514     12.424218   :       1.0000
shell       7 of total      14 pairs       1
                 7    -8.199513      4.492029     -8.182514     12.424326   :       1.0000
shell       8 of total      14 pairs       1
                 8    -0.419351      0.000150     16.365028     16.370400   :       1.0000
shell       9 of total      14 pairs       1
                 9    15.140975      0.000150     -8.182514     17.210539   :       1.0000
shell      10 of total      14 pairs       1
                10     7.360812    -13.475487     -8.182514     17.398961   :       1.0000
shell      11 of total      14 pairs       1
                11     7.360812     13.475787     -8.182514     17.399193   :       1.0000
shell      12 of total      14 pairs       1
                12    -8.199513    -13.475487     -8.182514     17.770040   :       1.0000
shell      13 of total      14 pairs       1
                13    -8.199513     13.475787     -8.182514     17.770267   :       1.0000
shell      14 of total      14 pairs       1
                14   -15.979676      0.000150     -8.182514     17.952816   :       1.0000
center             site_B            number of pairs
    3 [O_2_2py]  26 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -5.186516      0.000150     -8.182514      9.687801   :       1.0000
shell       2 of total      15 pairs       1
                 2     2.593647     -4.491729     -8.182514      9.687940   :       1.0000
shell       3 of total      15 pairs       1
                 3     2.593647      4.492029     -8.182514      9.688078   :       1.0000
shell       4 of total      15 pairs       1
                 4    -5.186516     -8.983608     -8.182514     13.212066   :       1.0000
shell       5 of total      15 pairs       1
                 5    -5.186516      8.983908     -8.182514     13.212270   :       1.0000
shell       6 of total      15 pairs       1
                 6    10.373810      0.000150     -8.182514     13.212474   :       1.0000
shell       7 of total      15 pairs       1
                 7   -12.966678     -4.491729     -8.182514     15.976981   :       1.0000
shell       8 of total      15 pairs       1
                 8   -12.966678      4.492029     -8.182514     15.977065   :       1.0000
shell       9 of total      15 pairs       1
                 9     2.593647    -13.475487     -8.182514     15.977149   :       1.0000
shell      10 of total      15 pairs       1
                10    10.373810     -8.983608     -8.182514     15.977318   :       1.0000
shell      11 of total      15 pairs       1
                11     2.593647     13.475787     -8.182514     15.977402   :       1.0000
shell      12 of total      15 pairs       1
                12    10.373810      8.983908     -8.182514     15.977486   :       1.0000
shell      13 of total      15 pairs       1
                13    -5.186516      0.000150     16.365028     17.167239   :       1.0000
shell      14 of total      15 pairs       1
                14     2.593647     -4.491729     16.365028     17.167317   :       1.0000
shell      15 of total      15 pairs       1
                15     2.593647      4.492029     16.365028     17.167396   :       1.0000
center             site_B            number of pairs
    3 [O_2_2py]  27 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.802933      4.128636     -8.182514      9.584133   :       1.0000
shell       2 of total      15 pairs       1
                 2     4.977229     -0.363243     -8.182514      9.584273   :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.802933     -4.855122     -8.182514      9.918779   :       1.0000
shell       4 of total      15 pairs       1
                 4     4.977229      8.620515     -8.182514     12.885636   :       1.0000
shell       5 of total      15 pairs       1
                 5   -10.583096     -0.363243     -8.182514     13.382354   :       1.0000
shell       6 of total      15 pairs       1
                 6     4.977229     -9.347001     -8.182514     13.382555   :       1.0000
shell       7 of total      15 pairs       1
                 7    -2.802933     13.112394     -8.182514     15.708114   :       1.0000
shell       8 of total      15 pairs       1
                 8    12.757392      4.128636     -8.182514     15.708285   :       1.0000
shell       9 of total      15 pairs       1
                 9   -10.583096      8.620515     -8.182514     15.914419   :       1.0000
shell      10 of total      15 pairs       1
                10    12.757392     -4.855122     -8.182514     15.914673   :       1.0000
shell      11 of total      15 pairs       1
                11   -10.583096     -9.347001     -8.182514     16.319372   :       1.0000
shell      12 of total      15 pairs       1
                12    -2.802933    -13.838880     -8.182514     16.319454   :       1.0000
shell      13 of total      15 pairs       1
                13    -2.802933      4.128636     16.365028     17.108951   :       1.0000
shell      14 of total      15 pairs       1
                14     4.977229     -0.363243     16.365028     17.109030   :       1.0000
shell      15 of total      15 pairs       1
                15    -2.802933     -4.855122     16.365028     17.298636   :       1.0000
center             site_B            number of pairs
    3 [O_2_2py]  28 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593128     -1.739106      4.091257      5.146570   :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.187034      2.752773      4.091257      7.156918   :       1.0000
shell       3 of total      14 pairs       1
                 3     2.593128      7.244652      4.091257      8.714797   :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.187034     -6.230985      4.091257      9.081238   :       1.0000
shell       5 of total      14 pairs       1
                 5    10.373291      2.752773      4.091257     11.485700   :       1.0000
shell       6 of total      14 pairs       1
                 6     2.593128    -10.722864      4.091257     11.766159   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373291     -6.230985      4.091257     12.773751   :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.187034     11.736531      4.091257     13.468106   :       1.0000
shell       9 of total      14 pairs       1
                 9   -12.967197     -1.739106      4.091257     13.708066   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.967197      7.244652      4.091257     15.406868   :       1.0000
shell      11 of total      14 pairs       1
                11    10.373291     11.736531      4.091257     16.189185   :       1.0000
shell      12 of total      14 pairs       1
                12    -5.187034    -15.214743      4.091257     16.587107   :       1.0000
shell      13 of total      14 pairs       1
                13     2.593128     16.228410      4.091257     16.935879   :       1.0000
shell      14 of total      14 pairs       1
                14   -12.967197    -10.722864      4.091257     17.316651   :       1.0000
center             site_B            number of pairs
    3 [O_2_2py]  29 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.418832      2.752773      4.091257      4.948895   :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.418832     -6.230985      4.091257      7.465854   :       1.0000
shell       3 of total      14 pairs       1
                 3     7.361331     -1.739106      4.091257      8.599538   :       1.0000
shell       4 of total      14 pairs       1
                 4    -8.198995     -1.739106      4.091257      9.326649   :       1.0000
shell       5 of total      14 pairs       1
                 5     7.361331      7.244652      4.091257     11.109120   :       1.0000
shell       6 of total      14 pairs       1
                 6    -8.198995      7.244652      4.091257     11.681048   :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.418832     11.736531      4.091257     12.436236   :       1.0000
shell       8 of total      14 pairs       1
                 8     7.361331    -10.722864      4.091257     13.634786   :       1.0000
shell       9 of total      14 pairs       1
                 9    -8.198995    -10.722864      4.091257     14.104670   :       1.0000
shell      10 of total      14 pairs       1
                10    -0.418832    -15.214743      4.091257     15.760781   :       1.0000
shell      11 of total      14 pairs       1
                11    15.141493      2.752773      4.091257     15.924226   :       1.0000
shell      12 of total      14 pairs       1
                12   -15.979157      2.752773      4.091257     16.722728   :       1.0000
shell      13 of total      14 pairs       1
                13    15.141493     -6.230985      4.091257     16.876859   :       1.0000
shell      14 of total      14 pairs       1
                14   -15.979157     -6.230985      4.091257     17.632272   :       1.0000
center             site_B            number of pairs
    3 [O_2_2py]  30 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.802933     -1.376611      4.091257      5.146832   :       1.0000
shell       2 of total      14 pairs       1
                 2     4.977229      3.115268      4.091257      7.156542   :       1.0000
shell       3 of total      14 pairs       1
                 3     4.977229     -5.868490      4.091257      8.714951   :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.802933      7.607147      4.091257      9.080942   :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.802933    -10.360369      4.091257     11.486169   :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.583096      3.115268      4.091257     11.766274   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.583096     -5.868490      4.091257     12.774172   :       1.0000
shell       8 of total      14 pairs       1
                 8    12.757392     -1.376611      4.091257     13.467906   :       1.0000
shell       9 of total      14 pairs       1
                 9     4.977229     12.099026      4.091257     13.707575   :       1.0000
shell      10 of total      14 pairs       1
                10    12.757392      7.607147      4.091257     15.406431   :       1.0000
shell      11 of total      14 pairs       1
                11     4.977229    -14.852248      4.091257     16.189517   :       1.0000
shell      12 of total      14 pairs       1
                12   -10.583096     12.099026      4.091257     16.586945   :       1.0000
shell      13 of total      14 pairs       1
                13    12.757392    -10.360369      4.091257     16.935958   :       1.0000
shell      14 of total      14 pairs       1
                14    -2.802933     16.590905      4.091257     17.316262   :       1.0000
center             site_B            number of pairs
    4 [O_3_2py]   1 Al           14
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     0.000000     -2.752623      2.510723      3.725676   :       1.0000
shell       2 of total       9 pairs       1
                 2     0.000000      6.231135      2.510723      6.717944   :       1.0000
shell       3 of total       9 pairs       2
                 3    -7.780163      1.739256      2.510723      8.358210   :       1.0000
                 4     7.780163      1.739256      2.510723      8.358210   :       1.0000
shell       4 of total       9 pairs       2
                 5    -7.780163     -7.244502      2.510723     10.923254   :       1.0000
                 6     7.780163     -7.244502      2.510723     10.923254   :       1.0000
shell       5 of total       9 pairs       1
                 7     0.000000    -11.736381      2.510723     12.001932   :       1.0000
shell       6 of total       9 pairs       2
                 8    -7.780163     10.723014      2.510723     13.483979   :       1.0000
                 9     7.780163     10.723014      2.510723     13.483979   :       1.0000
shell       7 of total       9 pairs       1
                10     0.000000     15.214893      2.510723     15.420658   :       1.0000
shell       8 of total       9 pairs       2
                11   -15.560325     -2.752623      2.510723     16.000137   :       1.0000
                12    15.560325     -2.752623      2.510723     16.000137   :       1.0000
shell       9 of total       9 pairs       2
                13   -15.560325      6.231135      2.510723     16.948584   :       1.0000
                14    15.560325      6.231135      2.510723     16.948584   :       1.0000
center             site_B            number of pairs
    4 [O_3_2py]   2 Al           13
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     0.000000     -2.752623      9.763049     10.143671   :       1.0000
shell       2 of total       9 pairs       1
                 2     0.000000      6.231135      9.763049     11.582062   :       1.0000
shell       3 of total       9 pairs       2
                 3    -7.780163      1.739256      9.763049     12.604486   :       1.0000
                 4     7.780163      1.739256      9.763049     12.604486   :       1.0000
shell       4 of total       9 pairs       2
                 5    -7.780163     -7.244502      9.763049     14.433671   :       1.0000
                 6     7.780163     -7.244502      9.763049     14.433671   :       1.0000
shell       5 of total       9 pairs       1
                 7     0.000000     -2.752623    -14.784494     15.038557   :       1.0000
shell       6 of total       9 pairs       1
                 8     0.000000    -11.736381      9.763049     15.266295   :       1.0000
shell       7 of total       9 pairs       1
                 9     0.000000      6.231135    -14.784494     16.043949   :       1.0000
shell       8 of total       9 pairs       2
                10    -7.780163     10.723014      9.763049     16.456946   :       1.0000
                11     7.780163     10.723014      9.763049     16.456946   :       1.0000
shell       9 of total       9 pairs       2
                12    -7.780163      1.739256    -14.784494     16.796940   :       1.0000
                13     7.780163      1.739256    -14.784494     16.796940   :       1.0000
center             site_B            number of pairs
    4 [O_3_2py]   3 Cr           14
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     0.000000     -2.752623     -2.510723      3.725676   :       1.0000
shell       2 of total       9 pairs       1
                 2     0.000000      6.231135     -2.510723      6.717944   :       1.0000
shell       3 of total       9 pairs       2
                 3    -7.780163      1.739256     -2.510723      8.358210   :       1.0000
                 4     7.780163      1.739256     -2.510723      8.358210   :       1.0000
shell       4 of total       9 pairs       2
                 5    -7.780163     -7.244502     -2.510723     10.923254   :       1.0000
                 6     7.780163     -7.244502     -2.510723     10.923254   :       1.0000
shell       5 of total       9 pairs       1
                 7     0.000000    -11.736381     -2.510723     12.001932   :       1.0000
shell       6 of total       9 pairs       2
                 8    -7.780163     10.723014     -2.510723     13.483979   :       1.0000
                 9     7.780163     10.723014     -2.510723     13.483979   :       1.0000
shell       7 of total       9 pairs       1
                10     0.000000     15.214893     -2.510723     15.420658   :       1.0000
shell       8 of total       9 pairs       2
                11   -15.560325     -2.752623     -2.510723     16.000137   :       1.0000
                12    15.560325     -2.752623     -2.510723     16.000137   :       1.0000
shell       9 of total       9 pairs       2
                13   -15.560325      6.231135     -2.510723     16.948584   :       1.0000
                14    15.560325      6.231135     -2.510723     16.948584   :       1.0000
center             site_B            number of pairs
    4 [O_3_2py]   4 Al           13
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     0.000000     -2.752623     -9.763049     10.143671   :       1.0000
shell       2 of total       9 pairs       1
                 2     0.000000      6.231135     -9.763049     11.582062   :       1.0000
shell       3 of total       9 pairs       2
                 3    -7.780163      1.739256     -9.763049     12.604486   :       1.0000
                 4     7.780163      1.739256     -9.763049     12.604486   :       1.0000
shell       4 of total       9 pairs       2
                 5    -7.780163     -7.244502     -9.763049     14.433671   :       1.0000
                 6     7.780163     -7.244502     -9.763049     14.433671   :       1.0000
shell       5 of total       9 pairs       1
                 7     0.000000     -2.752623     14.784494     15.038557   :       1.0000
shell       6 of total       9 pairs       1
                 8     0.000000    -11.736381     -9.763049     15.266295   :       1.0000
shell       7 of total       9 pairs       1
                 9     0.000000      6.231135     14.784494     16.043949   :       1.0000
shell       8 of total       9 pairs       2
                10    -7.780163     10.723014     -9.763049     16.456946   :       1.0000
                11     7.780163     10.723014     -9.763049     16.456946   :       1.0000
shell       9 of total       9 pairs       2
                12    -7.780163      1.739256     14.784494     16.796940   :       1.0000
                13     7.780163      1.739256     14.784494     16.796940   :       1.0000
center             site_B            number of pairs
    4 [O_3_2py]   5 Al           15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.593388      1.739256     10.693155     11.139759   :       1.0000
shell       2 of total      15 pairs       1
                 2     5.186775     -2.752623     10.693155     12.199309   :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.593388     -7.244502     10.693155     13.173915   :       1.0000
shell       4 of total      15 pairs       1
                 4     5.186775      6.231135     10.693155     13.419137   :       1.0000
shell       5 of total      15 pairs       1
                 5    -2.593388      1.739256    -13.854387     14.201927   :       1.0000
shell       6 of total      15 pairs       1
                 6     5.186775     -2.752623    -13.854387     15.047379   :       1.0000
shell       7 of total      15 pairs       1
                 7   -10.373550     -2.752623     10.693155     15.150282   :       1.0000
shell       8 of total      15 pairs       1
                 8    -2.593388     10.723014     10.693155     15.363992   :       1.0000
shell       9 of total      15 pairs       1
                 9    -2.593388     -7.244502    -13.854387     15.847792   :       1.0000
shell      10 of total      15 pairs       1
                10     5.186775      6.231135    -13.854387     16.052219   :       1.0000
shell      11 of total      15 pairs       1
                11   -10.373550      6.231135     10.693155     16.148720   :       1.0000
shell      12 of total      15 pairs       1
                12     5.186775    -11.736381     10.693155     16.702959   :       1.0000
shell      13 of total      15 pairs       1
                13    12.966938      1.739256     10.693155     16.897043   :       1.0000
shell      14 of total      15 pairs       1
                14   -10.373550     -2.752623    -13.854387     17.525168   :       1.0000
shell      15 of total      15 pairs       1
                15    -2.593388     10.723014    -13.854387     17.710244   :       1.0000
center             site_B            number of pairs
    4 [O_3_2py]   6 Al           13
               no        px            py            pz           |p|               weight
max shells:      13
shell       1 of total      13 pairs       1
                 1    -2.593388      1.739256     -6.602062      7.303279   :       1.0000
shell       2 of total      13 pairs       1
                 2     5.186775     -2.752623     -6.602062      8.835541   :       1.0000
shell       3 of total      13 pairs       1
                 3    -2.593388     -7.244502     -6.602062     10.138821   :       1.0000
shell       4 of total      13 pairs       1
                 4     5.186775      6.231135     -6.602062     10.455472   :       1.0000
shell       5 of total      13 pairs       1
                 5   -10.373550     -2.752623     -6.602062     12.600583   :       1.0000
shell       6 of total      13 pairs       1
                 6    -2.593388     10.723014     -6.602062     12.856745   :       1.0000
shell       7 of total      13 pairs       1
                 7   -10.373550      6.231135     -6.602062     13.784948   :       1.0000
shell       8 of total      13 pairs       1
                 8     5.186775    -11.736381     -6.602062     14.430263   :       1.0000
shell       9 of total      13 pairs       1
                 9    12.966938      1.739256     -6.602062     14.654477   :       1.0000
shell      10 of total      13 pairs       1
                10    12.966938     -7.244502     -6.602062     16.254584   :       1.0000
shell      11 of total      13 pairs       1
                11   -10.373550    -11.736381     -6.602062     16.998247   :       1.0000
shell      12 of total      13 pairs       1
                12     5.186775     15.214893     -6.602062     17.377653   :       1.0000
shell      13 of total      13 pairs       1
                13    -2.593388    -16.228260     -6.602062     17.710712   :       1.0000
center             site_B            number of pairs
    4 [O_3_2py]   7 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593388      1.739256      5.671710      6.474485   :       1.0000
shell       2 of total      14 pairs       1
                 2     5.186775     -2.752623      5.671710      8.163814   :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.593388     -7.244502      5.671710      9.559119   :       1.0000
shell       4 of total      14 pairs       1
                 4     5.186775      6.231135      5.671710      9.894340   :       1.0000
shell       5 of total      14 pairs       1
                 5   -10.373550     -2.752623      5.671710     12.139018   :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.593388     10.723014      5.671710     12.404716   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373550      6.231135      5.671710     13.364351   :       1.0000
shell       8 of total      14 pairs       1
                 8     5.186775    -11.736381      5.671710     14.029026   :       1.0000
shell       9 of total      14 pairs       1
                 9    12.966938      1.739256      5.671710     14.259550   :       1.0000
shell      10 of total      14 pairs       1
                10    12.966938     -7.244502      5.671710     15.899452   :       1.0000
shell      11 of total      14 pairs       1
                11   -10.373550    -11.736381      5.671710     16.658976   :       1.0000
shell      12 of total      14 pairs       1
                12     5.186775     15.214893      5.671710     17.045934   :       1.0000
shell      13 of total      14 pairs       1
                13    -2.593388    -16.228260      5.671710     17.385350   :       1.0000
shell      14 of total      14 pairs       1
                14    12.966938     10.723014      5.671710     17.756486   :       1.0000
center             site_B            number of pairs
    4 [O_3_2py]   8 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593388      1.739256     -1.580616      3.499860   :       1.0000
shell       2 of total      14 pairs       1
                 2     5.186775     -2.752623     -1.580616      6.080947   :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.593388     -7.244502     -1.580616      7.855369   :       1.0000
shell       4 of total      14 pairs       1
                 4     5.186775      6.231135     -1.580616      8.260026   :       1.0000
shell       5 of total      14 pairs       1
                 5   -10.373550     -2.752623     -1.580616     10.848310   :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.593388     10.723014     -1.580616     11.144821   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373550      6.231135     -1.580616     12.203931   :       1.0000
shell       8 of total      14 pairs       1
                 8     5.186775    -11.736381     -1.580616     12.928404   :       1.0000
shell       9 of total      14 pairs       1
                 9    12.966938      1.739256     -1.580616     13.178195   :       1.0000
shell      10 of total      14 pairs       1
                10    12.966938     -7.244502     -1.580616     14.937290   :       1.0000
shell      11 of total      14 pairs       1
                11   -10.373550    -11.736381     -1.580616     15.743301   :       1.0000
shell      12 of total      14 pairs       1
                12     5.186775     15.214893     -1.580616     16.152212   :       1.0000
shell      13 of total      14 pairs       1
                13    -2.593388    -16.228260     -1.580616     16.510010   :       1.0000
shell      14 of total      14 pairs       1
                14    12.966938     10.723014     -1.580616     16.900380   :       1.0000
center             site_B            number of pairs
    4 [O_3_2py]   9 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593388      1.739256     -5.671710      6.474485   :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.186775     -2.752623     -5.671710      8.163814   :       1.0000
shell       3 of total      14 pairs       1
                 3     2.593388     -7.244502     -5.671710      9.559119   :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.186775      6.231135     -5.671710      9.894340   :       1.0000
shell       5 of total      14 pairs       1
                 5    10.373550     -2.752623     -5.671710     12.139018   :       1.0000
shell       6 of total      14 pairs       1
                 6     2.593388     10.723014     -5.671710     12.404716   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373550      6.231135     -5.671710     13.364351   :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.186775    -11.736381     -5.671710     14.029026   :       1.0000
shell       9 of total      14 pairs       1
                 9   -12.966938      1.739256     -5.671710     14.259550   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.966938     -7.244502     -5.671710     15.899452   :       1.0000
shell      11 of total      14 pairs       1
                11    10.373550    -11.736381     -5.671710     16.658976   :       1.0000
shell      12 of total      14 pairs       1
                12    -5.186775     15.214893     -5.671710     17.045934   :       1.0000
shell      13 of total      14 pairs       1
                13     2.593388    -16.228260     -5.671710     17.385350   :       1.0000
shell      14 of total      14 pairs       1
                14   -12.966938     10.723014     -5.671710     17.756486   :       1.0000
center             site_B            number of pairs
    4 [O_3_2py]  10 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593388      1.739256      1.580616      3.499860   :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.186775     -2.752623      1.580616      6.080947   :       1.0000
shell       3 of total      14 pairs       1
                 3     2.593388     -7.244502      1.580616      7.855369   :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.186775      6.231135      1.580616      8.260026   :       1.0000
shell       5 of total      14 pairs       1
                 5    10.373550     -2.752623      1.580616     10.848310   :       1.0000
shell       6 of total      14 pairs       1
                 6     2.593388     10.723014      1.580616     11.144821   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373550      6.231135      1.580616     12.203931   :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.186775    -11.736381      1.580616     12.928404   :       1.0000
shell       9 of total      14 pairs       1
                 9   -12.966938      1.739256      1.580616     13.178195   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.966938     -7.244502      1.580616     14.937290   :       1.0000
shell      11 of total      14 pairs       1
                11    10.373550    -11.736381      1.580616     15.743301   :       1.0000
shell      12 of total      14 pairs       1
                12    -5.186775     15.214893      1.580616     16.152212   :       1.0000
shell      13 of total      14 pairs       1
                13     2.593388    -16.228260      1.580616     16.510010   :       1.0000
shell      14 of total      14 pairs       1
                14   -12.966938     10.723014      1.580616     16.900380   :       1.0000
center             site_B            number of pairs
    4 [O_3_2py]  11 Al           15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.593388      1.739256    -10.693155     11.139759   :       1.0000
shell       2 of total      15 pairs       1
                 2    -5.186775     -2.752623    -10.693155     12.199309   :       1.0000
shell       3 of total      15 pairs       1
                 3     2.593388     -7.244502    -10.693155     13.173915   :       1.0000
shell       4 of total      15 pairs       1
                 4    -5.186775      6.231135    -10.693155     13.419137   :       1.0000
shell       5 of total      15 pairs       1
                 5     2.593388      1.739256     13.854387     14.201927   :       1.0000
shell       6 of total      15 pairs       1
                 6    -5.186775     -2.752623     13.854387     15.047379   :       1.0000
shell       7 of total      15 pairs       1
                 7    10.373550     -2.752623    -10.693155     15.150282   :       1.0000
shell       8 of total      15 pairs       1
                 8     2.593388     10.723014    -10.693155     15.363992   :       1.0000
shell       9 of total      15 pairs       1
                 9     2.593388     -7.244502     13.854387     15.847792   :       1.0000
shell      10 of total      15 pairs       1
                10    -5.186775      6.231135     13.854387     16.052219   :       1.0000
shell      11 of total      15 pairs       1
                11    10.373550      6.231135    -10.693155     16.148720   :       1.0000
shell      12 of total      15 pairs       1
                12    -5.186775    -11.736381    -10.693155     16.702959   :       1.0000
shell      13 of total      15 pairs       1
                13   -12.966938      1.739256    -10.693155     16.897043   :       1.0000
shell      14 of total      15 pairs       1
                14    10.373550     -2.752623     13.854387     17.525168   :       1.0000
shell      15 of total      15 pairs       1
                15     2.593388     10.723014     13.854387     17.710244   :       1.0000
center             site_B            number of pairs
    4 [O_3_2py]  12 Al           13
               no        px            py            pz           |p|               weight
max shells:      13
shell       1 of total      13 pairs       1
                 1     2.593388      1.739256      6.602062      7.303279   :       1.0000
shell       2 of total      13 pairs       1
                 2    -5.186775     -2.752623      6.602062      8.835541   :       1.0000
shell       3 of total      13 pairs       1
                 3     2.593388     -7.244502      6.602062     10.138821   :       1.0000
shell       4 of total      13 pairs       1
                 4    -5.186775      6.231135      6.602062     10.455472   :       1.0000
shell       5 of total      13 pairs       1
                 5    10.373550     -2.752623      6.602062     12.600583   :       1.0000
shell       6 of total      13 pairs       1
                 6     2.593388     10.723014      6.602062     12.856745   :       1.0000
shell       7 of total      13 pairs       1
                 7    10.373550      6.231135      6.602062     13.784948   :       1.0000
shell       8 of total      13 pairs       1
                 8    -5.186775    -11.736381      6.602062     14.430263   :       1.0000
shell       9 of total      13 pairs       1
                 9   -12.966938      1.739256      6.602062     14.654477   :       1.0000
shell      10 of total      13 pairs       1
                10   -12.966938     -7.244502      6.602062     16.254584   :       1.0000
shell      11 of total      13 pairs       1
                11    10.373550    -11.736381      6.602062     16.998247   :       1.0000
shell      12 of total      13 pairs       1
                12    -5.186775     15.214893      6.602062     17.377653   :       1.0000
shell      13 of total      13 pairs       1
                13     2.593388    -16.228260      6.602062     17.710712   :       1.0000
center             site_B            number of pairs
    4 [O_3_2py]  13 O            12
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     2.383842     -4.128935      0.000000      4.767684   :       1.0000
shell       2 of total       7 pairs       2
                 2    -5.396321      0.362944      0.000000      5.408512   :       1.0000
                 3     2.383842      4.854823      0.000000      5.408512   :       1.0000
shell       3 of total       7 pairs       2
                 4    -5.396321     -8.620814      0.000000     10.170483   :       1.0000
                 5    10.164004      0.362944      0.000000     10.170483   :       1.0000
shell       4 of total       7 pairs       1
                 6    -5.396321      9.346702      0.000000     10.792642   :       1.0000
shell       5 of total       7 pairs       2
                 7     2.383842    -13.112693      0.000000     13.327619   :       1.0000
                 8    10.164004     -8.620814      0.000000     13.327619   :       1.0000
shell       6 of total       7 pairs       2
                 9   -13.176483     -4.128935      0.000000     13.808252   :       1.0000
                10    10.164004      9.346702      0.000000     13.808252   :       1.0000
shell       7 of total       7 pairs       2
                11   -13.176483      4.854823      0.000000     14.042401   :       1.0000
                12     2.383842     13.838581      0.000000     14.042401   :       1.0000
center             site_B            number of pairs
    4 [O_3_2py]  14 O            12
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       1
                 1    -2.383842     -4.128935      0.000000      4.767684   :       1.0000
shell       2 of total       7 pairs       2
                 2    -2.383842      4.854823      0.000000      5.408512   :       1.0000
                 3     5.396321      0.362944      0.000000      5.408512   :       1.0000
shell       3 of total       7 pairs       2
                 4   -10.164004      0.362944      0.000000     10.170483   :       1.0000
                 5     5.396321     -8.620814      0.000000     10.170483   :       1.0000
shell       4 of total       7 pairs       1
                 6     5.396321      9.346702      0.000000     10.792642   :       1.0000
shell       5 of total       7 pairs       2
                 7   -10.164004     -8.620814      0.000000     13.327619   :       1.0000
                 8    -2.383842    -13.112693      0.000000     13.327619   :       1.0000
shell       6 of total       7 pairs       2
                 9   -10.164004      9.346702      0.000000     13.808252   :       1.0000
                10    13.176483     -4.128935      0.000000     13.808252   :       1.0000
shell       7 of total       7 pairs       2
                11    -2.383842     13.838581      0.000000     14.042401   :       1.0000
                12    13.176483      4.854823      0.000000     14.042401   :       1.0000
center             site_B            number of pairs
    4 [O_3_2py]  15 O            19
               no        px            py            pz           |p|               weight
max shells:       4
shell       1 of total       4 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :       1.0000
shell       2 of total       4 pairs       6
                 2    -7.780163     -4.491879      0.000000      8.983758   :       1.0000
                 3    -7.780163      4.491879      0.000000      8.983758   :       1.0000
                 4     0.000000     -8.983758      0.000000      8.983758   :       1.0000
                 5     0.000000      8.983758      0.000000      8.983758   :       1.0000
                 6     7.780163     -4.491879      0.000000      8.983758   :       1.0000
                 7     7.780163      4.491879      0.000000      8.983758   :       1.0000
shell       3 of total       4 pairs       6
                 8   -15.560325     -0.000000      0.000000     15.560325   :       1.0000
                 9    -7.780163    -13.475637      0.000000     15.560325   :       1.0000
                10    -7.780163     13.475637      0.000000     15.560325   :       1.0000
                11     7.780163    -13.475637      0.000000     15.560325   :       1.0000
                12     7.780163     13.475637      0.000000     15.560325   :       1.0000
                13    15.560325      0.000000      0.000000     15.560325   :       1.0000
shell       4 of total       4 pairs       6
                14   -15.560325     -8.983758      0.000000     17.967516   :       1.0000
                15   -15.560325      8.983758      0.000000     17.967516   :       1.0000
                16     0.000000    -17.967516      0.000000     17.967516   :       1.0000
                17     0.000000     17.967516      0.000000     17.967516   :       1.0000
                18    15.560325     -8.983758      0.000000     17.967516   :       1.0000
                19    15.560325      8.983758      0.000000     17.967516   :       1.0000
center             site_B            number of pairs
    4 [O_3_2py]  16 O            14
               no        px            py            pz           |p|               weight
max shells:       5
shell       1 of total       5 pairs       2
                 1    -2.383842     -1.376312    -12.273771     12.578648   :       1.0000
                 2    -2.383842     -1.376312     12.273771     12.578648   :       1.0000
shell       2 of total       5 pairs       2
                 3     5.396321      3.115567    -12.273771     13.764901   :       1.0000
                 4     5.396321      3.115567     12.273771     13.764901   :       1.0000
shell       3 of total       5 pairs       4
                 5    -2.383842      7.607446    -12.273771     14.635621   :       1.0000
                 6    -2.383842      7.607446     12.273771     14.635621   :       1.0000
                 7     5.396321     -5.868191    -12.273771     14.635621   :       1.0000
                 8     5.396321     -5.868191     12.273771     14.635621   :       1.0000
shell       4 of total       5 pairs       4
                 9   -10.164004      3.115567    -12.273771     16.237586   :       1.0000
                10   -10.164004      3.115567     12.273771     16.237586   :       1.0000
                11    -2.383842    -10.360070    -12.273771     16.237586   :       1.0000
                12    -2.383842    -10.360070     12.273771     16.237586   :       1.0000
shell       5 of total       5 pairs       2
                13   -10.164004     -5.868191    -12.273771     16.981994   :       1.0000
                14   -10.164004     -5.868191     12.273771     16.981994   :       1.0000
center             site_B            number of pairs
    4 [O_3_2py]  17 O            14
               no        px            py            pz           |p|               weight
max shells:       5
shell       1 of total       5 pairs       2
                 1     2.383842     -1.376312    -12.273771     12.578648   :       1.0000
                 2     2.383842     -1.376312     12.273771     12.578648   :       1.0000
shell       2 of total       5 pairs       2
                 3    -5.396321      3.115567    -12.273771     13.764901   :       1.0000
                 4    -5.396321      3.115567     12.273771     13.764901   :       1.0000
shell       3 of total       5 pairs       4
                 5    -5.396321     -5.868191    -12.273771     14.635621   :       1.0000
                 6    -5.396321     -5.868191     12.273771     14.635621   :       1.0000
                 7     2.383842      7.607446    -12.273771     14.635621   :       1.0000
                 8     2.383842      7.607446     12.273771     14.635621   :       1.0000
shell       4 of total       5 pairs       4
                 9     2.383842    -10.360070    -12.273771     16.237586   :       1.0000
                10     2.383842    -10.360070     12.273771     16.237586   :       1.0000
                11    10.164004      3.115567    -12.273771     16.237586   :       1.0000
                12    10.164004      3.115567     12.273771     16.237586   :       1.0000
shell       5 of total       5 pairs       2
                13    10.164004     -5.868191    -12.273771     16.981994   :       1.0000
                14    10.164004     -5.868191     12.273771     16.981994   :       1.0000
center             site_B            number of pairs
    4 [O_3_2py]  18 O            18
               no        px            py            pz           |p|               weight
max shells:       6
shell       1 of total       6 pairs       2
                 1     0.000000      3.478511    -12.273771     12.757174   :       1.0000
                 2     0.000000      3.478511     12.273771     12.757174   :       1.0000
shell       2 of total       6 pairs       2
                 3     0.000000     -5.505247    -12.273771     13.451885   :       1.0000
                 4     0.000000     -5.505247     12.273771     13.451885   :       1.0000
shell       3 of total       6 pairs       4
                 5    -7.780163     -1.013368    -12.273771     14.567200   :       1.0000
                 6    -7.780163     -1.013368     12.273771     14.567200   :       1.0000
                 7     7.780163     -1.013368    -12.273771     14.567200   :       1.0000
                 8     7.780163     -1.013368     12.273771     14.567200   :       1.0000
shell       4 of total       6 pairs       4
                 9    -7.780163      7.970390    -12.273771     16.574182   :       1.0000
                10    -7.780163      7.970390     12.273771     16.574182   :       1.0000
                11     7.780163      7.970390    -12.273771     16.574182   :       1.0000
                12     7.780163      7.970390     12.273771     16.574182   :       1.0000
shell       5 of total       6 pairs       2
                13     0.000000     12.462269    -12.273771     17.491530   :       1.0000
                14     0.000000     12.462269     12.273771     17.491530   :       1.0000
shell       6 of total       6 pairs       4
                15    -7.780163     -9.997126    -12.273771     17.638563   :       1.0000
                16    -7.780163     -9.997126     12.273771     17.638563   :       1.0000
                17     7.780163     -9.997126    -12.273771     17.638563   :       1.0000
                18     7.780163     -9.997126     12.273771     17.638563   :       1.0000
center             site_B            number of pairs
    4 [O_3_2py]  19 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209286      0.362794      8.182514      8.193226   :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209286     -8.620964      8.182514     11.887740   :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570876     -4.129085      8.182514     11.887853   :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989449     -4.129085      8.182514     12.158708   :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570876      4.854673      8.182514     12.158929   :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989449      4.854673      8.182514     12.423876   :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209286      9.346552      8.182514     12.423984   :       1.0000
shell       8 of total      14 pairs       1
                 8    -0.209286      0.362794    -16.365028     16.370387   :       1.0000
shell       9 of total      14 pairs       1
                 9     7.570876    -13.112843      8.182514     17.210995   :       1.0000
shell      10 of total      14 pairs       1
                10    -7.989449    -13.112843      8.182514     17.399180   :       1.0000
shell      11 of total      14 pairs       1
                11    15.351039      0.362794      8.182514     17.399412   :       1.0000
shell      12 of total      14 pairs       1
                12   -15.769612      0.362794      8.182514     17.769800   :       1.0000
shell      13 of total      14 pairs       1
                13     7.570876     13.838431      8.182514     17.770028   :       1.0000
shell      14 of total      14 pairs       1
                14    -7.989449     13.838431      8.182514     17.952354   :       1.0000
center             site_B            number of pairs
    4 [O_3_2py]  20 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.802674     -4.129085      8.182514      9.584251   :       1.0000
shell       2 of total      15 pairs       1
                 2    -4.977489      0.362794      8.182514      9.584391   :       1.0000
shell       3 of total      15 pairs       1
                 3     2.802674      4.854673      8.182514      9.918486   :       1.0000
shell       4 of total      15 pairs       1
                 4    -4.977489     -8.620964      8.182514     12.886037   :       1.0000
shell       5 of total      15 pairs       1
                 5    10.582837      0.362794      8.182514     13.382137   :       1.0000
shell       6 of total      15 pairs       1
                 6    -4.977489      9.346552      8.182514     13.382338   :       1.0000
shell       7 of total      15 pairs       1
                 7     2.802674    -13.112843      8.182514     15.708443   :       1.0000
shell       8 of total      15 pairs       1
                 8   -12.757651     -4.129085      8.182514     15.708614   :       1.0000
shell       9 of total      15 pairs       1
                 9    10.582837     -8.620964      8.182514     15.914490   :       1.0000
shell      10 of total      15 pairs       1
                10   -12.757651      4.854673      8.182514     15.914743   :       1.0000
shell      11 of total      15 pairs       1
                11    10.582837      9.346552      8.182514     16.318946   :       1.0000
shell      12 of total      15 pairs       1
                12     2.802674     13.838431      8.182514     16.319029   :       1.0000
shell      13 of total      15 pairs       1
                13     2.802674     -4.129085    -16.365028     17.109017   :       1.0000
shell      14 of total      15 pairs       1
                14    -4.977489      0.362794    -16.365028     17.109096   :       1.0000
shell      15 of total      15 pairs       1
                15     2.802674      4.854673    -16.365028     17.298468   :       1.0000
center             site_B            number of pairs
    4 [O_3_2py]  21 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.593388     -4.491580      8.182514      9.687801   :       1.0000
shell       2 of total      15 pairs       1
                 2     5.186775      0.000299      8.182514      9.687940   :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.593388      4.492178      8.182514      9.688078   :       1.0000
shell       4 of total      15 pairs       1
                 4     5.186775     -8.983459      8.182514     13.212066   :       1.0000
shell       5 of total      15 pairs       1
                 5   -10.373550      0.000299      8.182514     13.212270   :       1.0000
shell       6 of total      15 pairs       1
                 6     5.186775      8.984057      8.182514     13.212474   :       1.0000
shell       7 of total      15 pairs       1
                 7    -2.593388    -13.475338      8.182514     15.976981   :       1.0000
shell       8 of total      15 pairs       1
                 8   -10.373550     -8.983459      8.182514     15.977065   :       1.0000
shell       9 of total      15 pairs       1
                 9    12.966938     -4.491580      8.182514     15.977149   :       1.0000
shell      10 of total      15 pairs       1
                10    12.966938      4.492178      8.182514     15.977318   :       1.0000
shell      11 of total      15 pairs       1
                11   -10.373550      8.984057      8.182514     15.977402   :       1.0000
shell      12 of total      15 pairs       1
                12    -2.593388     13.475936      8.182514     15.977486   :       1.0000
shell      13 of total      15 pairs       1
                13    -2.593388     -4.491580    -16.365028     17.167239   :       1.0000
shell      14 of total      15 pairs       1
                14     5.186775      0.000299    -16.365028     17.167317   :       1.0000
shell      15 of total      15 pairs       1
                15    -2.593388      4.492178    -16.365028     17.167396   :       1.0000
center             site_B            number of pairs
    4 [O_3_2py]  22 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.803193     -1.376461     -4.091257      5.146933   :       1.0000
shell       2 of total      14 pairs       1
                 2    -4.976970      3.115418     -4.091257      7.156427   :       1.0000
shell       3 of total      14 pairs       1
                 3    -4.976970     -5.868340     -4.091257      8.714702   :       1.0000
shell       4 of total      14 pairs       1
                 4     2.803193      7.607297     -4.091257      9.081147   :       1.0000
shell       5 of total      14 pairs       1
                 5     2.803193    -10.360219     -4.091257     11.486097   :       1.0000
shell       6 of total      14 pairs       1
                 6    10.583355      3.115418     -4.091257     11.766547   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.583355     -5.868340     -4.091257     12.774318   :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.757133     -1.376461     -4.091257     13.467645   :       1.0000
shell       9 of total      14 pairs       1
                 9    -4.976970     12.099176     -4.091257     13.707613   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.757133      7.607297     -4.091257     15.406290   :       1.0000
shell      11 of total      14 pairs       1
                11    -4.976970    -14.852098     -4.091257     16.189300   :       1.0000
shell      12 of total      14 pairs       1
                12    10.583355     12.099176     -4.091257     16.587219   :       1.0000
shell      13 of total      14 pairs       1
                13   -12.757133    -10.360219     -4.091257     16.935671   :       1.0000
shell      14 of total      14 pairs       1
                14     2.803193     16.591055     -4.091257     17.316448   :       1.0000
center             site_B            number of pairs
    4 [O_3_2py]  23 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209805      3.115418     -4.091257      5.146672   :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209805     -5.868340     -4.091257      7.156803   :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570358     -1.376461     -4.091257      8.714548   :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989968     -1.376461     -4.091257      9.081443   :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570358      7.607297     -4.091257     11.485628   :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989968      7.607297     -4.091257     11.766432   :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209805     12.099176     -4.091257     12.773897   :       1.0000
shell       8 of total      14 pairs       1
                 8     7.570358    -10.360219     -4.091257     13.467845   :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.989968    -10.360219     -4.091257     13.708104   :       1.0000
shell      10 of total      14 pairs       1
                10    -0.209805    -14.852098     -4.091257     15.406727   :       1.0000
shell      11 of total      14 pairs       1
                11    15.350520      3.115418     -4.091257     16.188968   :       1.0000
shell      12 of total      14 pairs       1
                12   -15.770130      3.115418     -4.091257     16.587381   :       1.0000
shell      13 of total      14 pairs       1
                13    15.350520     -5.868340     -4.091257     16.935592   :       1.0000
shell      14 of total      14 pairs       1
                14   -15.770130     -5.868340     -4.091257     17.316836   :       1.0000
center             site_B            number of pairs
    4 [O_3_2py]  24 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593388     -1.013068     -4.091257      4.948773   :       1.0000
shell       2 of total      14 pairs       1
                 2     5.186775      3.478811     -4.091257      7.466133   :       1.0000
shell       3 of total      14 pairs       1
                 3     5.186775     -5.504947     -4.091257      8.599155   :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.593388      7.970690     -4.091257      9.327161   :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.593388     -9.996826     -4.091257     11.108581   :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.373550      3.478811     -4.091257     11.681226   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373550     -5.504947     -4.091257     12.435971   :       1.0000
shell       8 of total      14 pairs       1
                 8    12.966938     -1.013068     -4.091257     13.634741   :       1.0000
shell       9 of total      14 pairs       1
                 9     5.186775     12.462569     -4.091257     14.105199   :       1.0000
shell      10 of total      14 pairs       1
                10    12.966938      7.970690     -4.091257     15.761083   :       1.0000
shell      11 of total      14 pairs       1
                11     5.186775    -14.488705     -4.091257     15.923681   :       1.0000
shell      12 of total      14 pairs       1
                12   -10.373550     12.462569     -4.091257     16.723174   :       1.0000
shell      13 of total      14 pairs       1
                13    12.966938     -9.996826     -4.091257     16.876504   :       1.0000
shell      14 of total      14 pairs       1
                14    -2.593388     16.954448     -4.091257     17.632848   :       1.0000
center             site_B            number of pairs
    4 [O_3_2py]  25 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     4.976970      0.363094     -8.182514      9.584133   :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.803193     -4.128785     -8.182514      9.584273   :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.803193      4.854973     -8.182514      9.918779   :       1.0000
shell       4 of total      15 pairs       1
                 4     4.976970     -8.620664     -8.182514     12.885636   :       1.0000
shell       5 of total      15 pairs       1
                 5     4.976970      9.346852     -8.182514     13.382354   :       1.0000
shell       6 of total      15 pairs       1
                 6   -10.583355      0.363094     -8.182514     13.382555   :       1.0000
shell       7 of total      15 pairs       1
                 7    12.757133     -4.128785     -8.182514     15.708114   :       1.0000
shell       8 of total      15 pairs       1
                 8    -2.803193    -13.112543     -8.182514     15.708285   :       1.0000
shell       9 of total      15 pairs       1
                 9    12.757133      4.854973     -8.182514     15.914419   :       1.0000
shell      10 of total      15 pairs       1
                10   -10.583355     -8.620664     -8.182514     15.914673   :       1.0000
shell      11 of total      15 pairs       1
                11    -2.803193     13.838731     -8.182514     16.319372   :       1.0000
shell      12 of total      15 pairs       1
                12   -10.583355      9.346852     -8.182514     16.319454   :       1.0000
shell      13 of total      15 pairs       1
                13     4.976970      0.363094     16.365028     17.108951   :       1.0000
shell      14 of total      15 pairs       1
                14    -2.803193     -4.128785     16.365028     17.109030   :       1.0000
shell      15 of total      15 pairs       1
                15    -2.803193      4.854973     16.365028     17.298636   :       1.0000
center             site_B            number of pairs
    4 [O_3_2py]  26 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209805      0.363094     -8.182514      8.193253   :       1.0000
shell       2 of total      14 pairs       1
                 2    -7.570358     -4.128785     -8.182514     11.887419   :       1.0000
shell       3 of total      14 pairs       1
                 3     0.209805     -8.620664     -8.182514     11.887532   :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.570358      4.854973     -8.182514     12.158726   :       1.0000
shell       5 of total      14 pairs       1
                 5     7.989968     -4.128785     -8.182514     12.158947   :       1.0000
shell       6 of total      14 pairs       1
                 6     0.209805      9.346852     -8.182514     12.424218   :       1.0000
shell       7 of total      14 pairs       1
                 7     7.989968      4.854973     -8.182514     12.424326   :       1.0000
shell       8 of total      14 pairs       1
                 8     0.209805      0.363094     16.365028     16.370400   :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.570358    -13.112543     -8.182514     17.210539   :       1.0000
shell      10 of total      14 pairs       1
                10   -15.350520      0.363094     -8.182514     17.398961   :       1.0000
shell      11 of total      14 pairs       1
                11     7.989968    -13.112543     -8.182514     17.399193   :       1.0000
shell      12 of total      14 pairs       1
                12    -7.570358     13.838731     -8.182514     17.770040   :       1.0000
shell      13 of total      14 pairs       1
                13    15.770130      0.363094     -8.182514     17.770267   :       1.0000
shell      14 of total      14 pairs       1
                14     7.989968     13.838731     -8.182514     17.952816   :       1.0000
center             site_B            number of pairs
    4 [O_3_2py]  27 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.593388      4.491580     -8.182514      9.687801   :       1.0000
shell       2 of total      15 pairs       1
                 2    -5.186775     -0.000299     -8.182514      9.687940   :       1.0000
shell       3 of total      15 pairs       1
                 3     2.593388     -4.492178     -8.182514      9.688078   :       1.0000
shell       4 of total      15 pairs       1
                 4    -5.186775      8.983459     -8.182514     13.212066   :       1.0000
shell       5 of total      15 pairs       1
                 5    10.373550     -0.000299     -8.182514     13.212270   :       1.0000
shell       6 of total      15 pairs       1
                 6    -5.186775     -8.984057     -8.182514     13.212474   :       1.0000
shell       7 of total      15 pairs       1
                 7     2.593388     13.475338     -8.182514     15.976981   :       1.0000
shell       8 of total      15 pairs       1
                 8    10.373550      8.983459     -8.182514     15.977065   :       1.0000
shell       9 of total      15 pairs       1
                 9   -12.966938      4.491580     -8.182514     15.977149   :       1.0000
shell      10 of total      15 pairs       1
                10   -12.966938     -4.492178     -8.182514     15.977318   :       1.0000
shell      11 of total      15 pairs       1
                11    10.373550     -8.984057     -8.182514     15.977402   :       1.0000
shell      12 of total      15 pairs       1
                12     2.593388    -13.475936     -8.182514     15.977486   :       1.0000
shell      13 of total      15 pairs       1
                13     2.593388      4.491580     16.365028     17.167239   :       1.0000
shell      14 of total      15 pairs       1
                14    -5.186775     -0.000299     16.365028     17.167317   :       1.0000
shell      15 of total      15 pairs       1
                15     2.593388     -4.492178     16.365028     17.167396   :       1.0000
center             site_B            number of pairs
    4 [O_3_2py]  28 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209286      3.115717      4.091257      5.146832   :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209286     -5.868041      4.091257      7.156542   :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570876     -1.376162      4.091257      8.714951   :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989449     -1.376162      4.091257      9.080942   :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570876      7.607596      4.091257     11.486169   :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989449      7.607596      4.091257     11.766274   :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209286     12.099475      4.091257     12.774172   :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.570876    -10.359920      4.091257     13.467906   :       1.0000
shell       9 of total      14 pairs       1
                 9     7.989449    -10.359920      4.091257     13.707575   :       1.0000
shell      10 of total      14 pairs       1
                10     0.209286    -14.851799      4.091257     15.406431   :       1.0000
shell      11 of total      14 pairs       1
                11   -15.351039      3.115717      4.091257     16.189517   :       1.0000
shell      12 of total      14 pairs       1
                12    15.769612      3.115717      4.091257     16.586945   :       1.0000
shell      13 of total      14 pairs       1
                13   -15.351039     -5.868041      4.091257     16.935958   :       1.0000
shell      14 of total      14 pairs       1
                14    15.769612     -5.868041      4.091257     17.316262   :       1.0000
center             site_B            number of pairs
    4 [O_3_2py]  29 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.802674     -1.376162      4.091257      5.146570   :       1.0000
shell       2 of total      14 pairs       1
                 2     4.977489      3.115717      4.091257      7.156918   :       1.0000
shell       3 of total      14 pairs       1
                 3     4.977489     -5.868041      4.091257      8.714797   :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.802674      7.607596      4.091257      9.081238   :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.802674    -10.359920      4.091257     11.485700   :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.582837      3.115717      4.091257     11.766159   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.582837     -5.868041      4.091257     12.773751   :       1.0000
shell       8 of total      14 pairs       1
                 8    12.757651     -1.376162      4.091257     13.468106   :       1.0000
shell       9 of total      14 pairs       1
                 9     4.977489     12.099475      4.091257     13.708066   :       1.0000
shell      10 of total      14 pairs       1
                10    12.757651      7.607596      4.091257     15.406868   :       1.0000
shell      11 of total      14 pairs       1
                11     4.977489    -14.851799      4.091257     16.189185   :       1.0000
shell      12 of total      14 pairs       1
                12   -10.582837     12.099475      4.091257     16.587107   :       1.0000
shell      13 of total      14 pairs       1
                13    12.757651    -10.359920      4.091257     16.935879   :       1.0000
shell      14 of total      14 pairs       1
                14    -2.802674     16.591354      4.091257     17.316651   :       1.0000
center             site_B            number of pairs
    4 [O_3_2py]  30 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593388     -1.013667      4.091257      4.948895   :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.186775      3.478212      4.091257      7.465854   :       1.0000
shell       3 of total      14 pairs       1
                 3    -5.186775     -5.505546      4.091257      8.599538   :       1.0000
shell       4 of total      14 pairs       1
                 4     2.593388      7.970091      4.091257      9.326649   :       1.0000
shell       5 of total      14 pairs       1
                 5     2.593388     -9.997425      4.091257     11.109120   :       1.0000
shell       6 of total      14 pairs       1
                 6    10.373550      3.478212      4.091257     11.681048   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373550     -5.505546      4.091257     12.436236   :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.966938     -1.013667      4.091257     13.634786   :       1.0000
shell       9 of total      14 pairs       1
                 9    -5.186775     12.461970      4.091257     14.104670   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.966938      7.970091      4.091257     15.760781   :       1.0000
shell      11 of total      14 pairs       1
                11    -5.186775    -14.489304      4.091257     15.924226   :       1.0000
shell      12 of total      14 pairs       1
                12    10.373550     12.461970      4.091257     16.722728   :       1.0000
shell      13 of total      14 pairs       1
                13   -12.966938     -9.997425      4.091257     16.876859   :       1.0000
shell      14 of total      14 pairs       1
                14     2.593388     16.953849      4.091257     17.632272   :       1.0000
center             site_B            number of pairs
    5 [O_4_2py]   1 Al           13
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     2.383842     -1.376312     -9.763049     10.143671   :       1.0000
shell       2 of total       9 pairs       1
                 2    -5.396321      3.115567     -9.763049     11.582062   :       1.0000
shell       3 of total       9 pairs       2
                 3    -5.396321     -5.868191     -9.763049     12.604486   :       1.0000
                 4     2.383842      7.607446     -9.763049     12.604486   :       1.0000
shell       4 of total       9 pairs       2
                 5     2.383842    -10.360070     -9.763049     14.433671   :       1.0000
                 6    10.164004      3.115567     -9.763049     14.433671   :       1.0000
shell       5 of total       9 pairs       1
                 7     2.383842     -1.376312     14.784494     15.038557   :       1.0000
shell       6 of total       9 pairs       1
                 8    10.164004     -5.868191     -9.763049     15.266295   :       1.0000
shell       7 of total       9 pairs       1
                 9    -5.396321      3.115567     14.784494     16.043949   :       1.0000
shell       8 of total       9 pairs       2
                10   -13.176483     -1.376312     -9.763049     16.456946   :       1.0000
                11    -5.396321     12.099325     -9.763049     16.456946   :       1.0000
shell       9 of total       9 pairs       2
                12    -5.396321     -5.868191     14.784494     16.796940   :       1.0000
                13     2.383842      7.607446     14.784494     16.796940   :       1.0000
center             site_B            number of pairs
    5 [O_4_2py]   2 Al           14
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     2.383842     -1.376312     -2.510723      3.725676   :       1.0000
shell       2 of total       9 pairs       1
                 2    -5.396321      3.115567     -2.510723      6.717944   :       1.0000
shell       3 of total       9 pairs       2
                 3    -5.396321     -5.868191     -2.510723      8.358210   :       1.0000
                 4     2.383842      7.607446     -2.510723      8.358210   :       1.0000
shell       4 of total       9 pairs       2
                 5     2.383842    -10.360070     -2.510723     10.923254   :       1.0000
                 6    10.164004      3.115567     -2.510723     10.923254   :       1.0000
shell       5 of total       9 pairs       1
                 7    10.164004     -5.868191     -2.510723     12.001932   :       1.0000
shell       6 of total       9 pairs       2
                 8   -13.176483     -1.376312     -2.510723     13.483979   :       1.0000
                 9    -5.396321     12.099325     -2.510723     13.483979   :       1.0000
shell       7 of total       9 pairs       1
                10   -13.176483      7.607446     -2.510723     15.420658   :       1.0000
shell       8 of total       9 pairs       2
                11    -5.396321    -14.851949     -2.510723     16.000137   :       1.0000
                12    10.164004     12.099325     -2.510723     16.000137   :       1.0000
shell       9 of total       9 pairs       2
                13   -13.176483    -10.360070     -2.510723     16.948584   :       1.0000
                14     2.383842     16.591204     -2.510723     16.948584   :       1.0000
center             site_B            number of pairs
    5 [O_4_2py]   3 Cr           13
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     2.383842     -1.376312      9.763049     10.143671   :       1.0000
shell       2 of total       9 pairs       1
                 2    -5.396321      3.115567      9.763049     11.582062   :       1.0000
shell       3 of total       9 pairs       2
                 3    -5.396321     -5.868191      9.763049     12.604486   :       1.0000
                 4     2.383842      7.607446      9.763049     12.604486   :       1.0000
shell       4 of total       9 pairs       2
                 5     2.383842    -10.360070      9.763049     14.433671   :       1.0000
                 6    10.164004      3.115567      9.763049     14.433671   :       1.0000
shell       5 of total       9 pairs       1
                 7     2.383842     -1.376312    -14.784494     15.038557   :       1.0000
shell       6 of total       9 pairs       1
                 8    10.164004     -5.868191      9.763049     15.266295   :       1.0000
shell       7 of total       9 pairs       1
                 9    -5.396321      3.115567    -14.784494     16.043949   :       1.0000
shell       8 of total       9 pairs       2
                10   -13.176483     -1.376312      9.763049     16.456946   :       1.0000
                11    -5.396321     12.099325      9.763049     16.456946   :       1.0000
shell       9 of total       9 pairs       2
                12    -5.396321     -5.868191    -14.784494     16.796940   :       1.0000
                13     2.383842      7.607446    -14.784494     16.796940   :       1.0000
center             site_B            number of pairs
    5 [O_4_2py]   4 Al           14
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     2.383842     -1.376312      2.510723      3.725676   :       1.0000
shell       2 of total       9 pairs       1
                 2    -5.396321      3.115567      2.510723      6.717944   :       1.0000
shell       3 of total       9 pairs       2
                 3    -5.396321     -5.868191      2.510723      8.358210   :       1.0000
                 4     2.383842      7.607446      2.510723      8.358210   :       1.0000
shell       4 of total       9 pairs       2
                 5     2.383842    -10.360070      2.510723     10.923254   :       1.0000
                 6    10.164004      3.115567      2.510723     10.923254   :       1.0000
shell       5 of total       9 pairs       1
                 7    10.164004     -5.868191      2.510723     12.001932   :       1.0000
shell       6 of total       9 pairs       2
                 8   -13.176483     -1.376312      2.510723     13.483979   :       1.0000
                 9    -5.396321     12.099325      2.510723     13.483979   :       1.0000
shell       7 of total       9 pairs       1
                10   -13.176483      7.607446      2.510723     15.420658   :       1.0000
shell       8 of total       9 pairs       2
                11    -5.396321    -14.851949      2.510723     16.000137   :       1.0000
                12    10.164004     12.099325      2.510723     16.000137   :       1.0000
shell       9 of total       9 pairs       2
                13   -13.176483    -10.360070      2.510723     16.948584   :       1.0000
                14     2.383842     16.591204      2.510723     16.948584   :       1.0000
center             site_B            number of pairs
    5 [O_4_2py]   5 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209546      3.115567     -1.580616      3.499860   :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209546     -5.868191     -1.580616      6.080947   :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570617     -1.376312     -1.580616      7.855369   :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989708     -1.376312     -1.580616      8.260026   :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570617      7.607446     -1.580616     10.848310   :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989708      7.607446     -1.580616     11.144821   :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209546     12.099325     -1.580616     12.203931   :       1.0000
shell       8 of total      14 pairs       1
                 8     7.570617    -10.360070     -1.580616     12.928404   :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.989708    -10.360070     -1.580616     13.178195   :       1.0000
shell      10 of total      14 pairs       1
                10    -0.209546    -14.851949     -1.580616     14.937290   :       1.0000
shell      11 of total      14 pairs       1
                11    15.350780      3.115567     -1.580616     15.743301   :       1.0000
shell      12 of total      14 pairs       1
                12   -15.769871      3.115567     -1.580616     16.152212   :       1.0000
shell      13 of total      14 pairs       1
                13    15.350780     -5.868191     -1.580616     16.510010   :       1.0000
shell      14 of total      14 pairs       1
                14   -15.769871     -5.868191     -1.580616     16.900380   :       1.0000
center             site_B            number of pairs
    5 [O_4_2py]   6 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209546      3.115567      5.671710      6.474485   :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209546     -5.868191      5.671710      8.163814   :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570617     -1.376312      5.671710      9.559119   :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989708     -1.376312      5.671710      9.894340   :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570617      7.607446      5.671710     12.139018   :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989708      7.607446      5.671710     12.404716   :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209546     12.099325      5.671710     13.364351   :       1.0000
shell       8 of total      14 pairs       1
                 8     7.570617    -10.360070      5.671710     14.029026   :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.989708    -10.360070      5.671710     14.259550   :       1.0000
shell      10 of total      14 pairs       1
                10    -0.209546    -14.851949      5.671710     15.899452   :       1.0000
shell      11 of total      14 pairs       1
                11    15.350780      3.115567      5.671710     16.658976   :       1.0000
shell      12 of total      14 pairs       1
                12   -15.769871      3.115567      5.671710     17.045934   :       1.0000
shell      13 of total      14 pairs       1
                13    15.350780     -5.868191      5.671710     17.385350   :       1.0000
shell      14 of total      14 pairs       1
                14   -15.769871     -5.868191      5.671710     17.756486   :       1.0000
center             site_B            number of pairs
    5 [O_4_2py]   7 Al           13
               no        px            py            pz           |p|               weight
max shells:      13
shell       1 of total      13 pairs       1
                 1    -0.209546      3.115567     -6.602062      7.303279   :       1.0000
shell       2 of total      13 pairs       1
                 2    -0.209546     -5.868191     -6.602062      8.835541   :       1.0000
shell       3 of total      13 pairs       1
                 3     7.570617     -1.376312     -6.602062     10.138821   :       1.0000
shell       4 of total      13 pairs       1
                 4    -7.989708     -1.376312     -6.602062     10.455472   :       1.0000
shell       5 of total      13 pairs       1
                 5     7.570617      7.607446     -6.602062     12.600583   :       1.0000
shell       6 of total      13 pairs       1
                 6    -7.989708      7.607446     -6.602062     12.856745   :       1.0000
shell       7 of total      13 pairs       1
                 7    -0.209546     12.099325     -6.602062     13.784948   :       1.0000
shell       8 of total      13 pairs       1
                 8     7.570617    -10.360070     -6.602062     14.430263   :       1.0000
shell       9 of total      13 pairs       1
                 9    -7.989708    -10.360070     -6.602062     14.654477   :       1.0000
shell      10 of total      13 pairs       1
                10    -0.209546    -14.851949     -6.602062     16.254584   :       1.0000
shell      11 of total      13 pairs       1
                11    15.350780      3.115567     -6.602062     16.998247   :       1.0000
shell      12 of total      13 pairs       1
                12   -15.769871      3.115567     -6.602062     17.377653   :       1.0000
shell      13 of total      13 pairs       1
                13    15.350780     -5.868191     -6.602062     17.710712   :       1.0000
center             site_B            number of pairs
    5 [O_4_2py]   8 Al           15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -0.209546      3.115567     10.693155     11.139759   :       1.0000
shell       2 of total      15 pairs       1
                 2    -0.209546     -5.868191     10.693155     12.199309   :       1.0000
shell       3 of total      15 pairs       1
                 3     7.570617     -1.376312     10.693155     13.173915   :       1.0000
shell       4 of total      15 pairs       1
                 4    -7.989708     -1.376312     10.693155     13.419137   :       1.0000
shell       5 of total      15 pairs       1
                 5    -0.209546      3.115567    -13.854387     14.201927   :       1.0000
shell       6 of total      15 pairs       1
                 6    -0.209546     -5.868191    -13.854387     15.047379   :       1.0000
shell       7 of total      15 pairs       1
                 7     7.570617      7.607446     10.693155     15.150282   :       1.0000
shell       8 of total      15 pairs       1
                 8    -7.989708      7.607446     10.693155     15.363992   :       1.0000
shell       9 of total      15 pairs       1
                 9     7.570617     -1.376312    -13.854387     15.847792   :       1.0000
shell      10 of total      15 pairs       1
                10    -7.989708     -1.376312    -13.854387     16.052219   :       1.0000
shell      11 of total      15 pairs       1
                11    -0.209546     12.099325     10.693155     16.148720   :       1.0000
shell      12 of total      15 pairs       1
                12     7.570617    -10.360070     10.693155     16.702959   :       1.0000
shell      13 of total      15 pairs       1
                13    -7.989708    -10.360070     10.693155     16.897043   :       1.0000
shell      14 of total      15 pairs       1
                14     7.570617      7.607446    -13.854387     17.525168   :       1.0000
shell      15 of total      15 pairs       1
                15    -7.989708      7.607446    -13.854387     17.710244   :       1.0000
center             site_B            number of pairs
    5 [O_4_2py]   9 Al           13
               no        px            py            pz           |p|               weight
max shells:      13
shell       1 of total      13 pairs       1
                 1    -2.802933     -1.376312      6.602062      7.303279   :       1.0000
shell       2 of total      13 pairs       1
                 2     4.977229      3.115567      6.602062      8.835541   :       1.0000
shell       3 of total      13 pairs       1
                 3     4.977229     -5.868191      6.602062     10.138821   :       1.0000
shell       4 of total      13 pairs       1
                 4    -2.802933      7.607446      6.602062     10.455472   :       1.0000
shell       5 of total      13 pairs       1
                 5    -2.802933    -10.360070      6.602062     12.600583   :       1.0000
shell       6 of total      13 pairs       1
                 6   -10.583096      3.115567      6.602062     12.856745   :       1.0000
shell       7 of total      13 pairs       1
                 7   -10.583096     -5.868191      6.602062     13.784948   :       1.0000
shell       8 of total      13 pairs       1
                 8    12.757392     -1.376312      6.602062     14.430263   :       1.0000
shell       9 of total      13 pairs       1
                 9     4.977229     12.099325      6.602062     14.654477   :       1.0000
shell      10 of total      13 pairs       1
                10    12.757392      7.607446      6.602062     16.254584   :       1.0000
shell      11 of total      13 pairs       1
                11     4.977229    -14.851949      6.602062     16.998247   :       1.0000
shell      12 of total      13 pairs       1
                12   -10.583096     12.099325      6.602062     17.377653   :       1.0000
shell      13 of total      13 pairs       1
                13    12.757392    -10.360070      6.602062     17.710712   :       1.0000
center             site_B            number of pairs
    5 [O_4_2py]  10 Al           15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.802933     -1.376312    -10.693155     11.139759   :       1.0000
shell       2 of total      15 pairs       1
                 2     4.977229      3.115567    -10.693155     12.199309   :       1.0000
shell       3 of total      15 pairs       1
                 3     4.977229     -5.868191    -10.693155     13.173915   :       1.0000
shell       4 of total      15 pairs       1
                 4    -2.802933      7.607446    -10.693155     13.419137   :       1.0000
shell       5 of total      15 pairs       1
                 5    -2.802933     -1.376312     13.854387     14.201927   :       1.0000
shell       6 of total      15 pairs       1
                 6     4.977229      3.115567     13.854387     15.047379   :       1.0000
shell       7 of total      15 pairs       1
                 7    -2.802933    -10.360070    -10.693155     15.150282   :       1.0000
shell       8 of total      15 pairs       1
                 8   -10.583096      3.115567    -10.693155     15.363992   :       1.0000
shell       9 of total      15 pairs       1
                 9     4.977229     -5.868191     13.854387     15.847792   :       1.0000
shell      10 of total      15 pairs       1
                10    -2.802933      7.607446     13.854387     16.052219   :       1.0000
shell      11 of total      15 pairs       1
                11   -10.583096     -5.868191    -10.693155     16.148720   :       1.0000
shell      12 of total      15 pairs       1
                12    12.757392     -1.376312    -10.693155     16.702959   :       1.0000
shell      13 of total      15 pairs       1
                13     4.977229     12.099325    -10.693155     16.897043   :       1.0000
shell      14 of total      15 pairs       1
                14    -2.802933    -10.360070     13.854387     17.525168   :       1.0000
shell      15 of total      15 pairs       1
                15   -10.583096      3.115567     13.854387     17.710244   :       1.0000
center             site_B            number of pairs
    5 [O_4_2py]  11 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.802933     -1.376312      1.580616      3.499860   :       1.0000
shell       2 of total      14 pairs       1
                 2     4.977229      3.115567      1.580616      6.080947   :       1.0000
shell       3 of total      14 pairs       1
                 3     4.977229     -5.868191      1.580616      7.855369   :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.802933      7.607446      1.580616      8.260026   :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.802933    -10.360070      1.580616     10.848310   :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.583096      3.115567      1.580616     11.144821   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.583096     -5.868191      1.580616     12.203931   :       1.0000
shell       8 of total      14 pairs       1
                 8    12.757392     -1.376312      1.580616     12.928404   :       1.0000
shell       9 of total      14 pairs       1
                 9     4.977229     12.099325      1.580616     13.178195   :       1.0000
shell      10 of total      14 pairs       1
                10    12.757392      7.607446      1.580616     14.937290   :       1.0000
shell      11 of total      14 pairs       1
                11     4.977229    -14.851949      1.580616     15.743301   :       1.0000
shell      12 of total      14 pairs       1
                12   -10.583096     12.099325      1.580616     16.152212   :       1.0000
shell      13 of total      14 pairs       1
                13    12.757392    -10.360070      1.580616     16.510010   :       1.0000
shell      14 of total      14 pairs       1
                14    -2.802933     16.591204      1.580616     16.900380   :       1.0000
center             site_B            number of pairs
    5 [O_4_2py]  12 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.802933     -1.376312     -5.671710      6.474485   :       1.0000
shell       2 of total      14 pairs       1
                 2     4.977229      3.115567     -5.671710      8.163814   :       1.0000
shell       3 of total      14 pairs       1
                 3     4.977229     -5.868191     -5.671710      9.559119   :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.802933      7.607446     -5.671710      9.894340   :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.802933    -10.360070     -5.671710     12.139018   :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.583096      3.115567     -5.671710     12.404716   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.583096     -5.868191     -5.671710     13.364351   :       1.0000
shell       8 of total      14 pairs       1
                 8    12.757392     -1.376312     -5.671710     14.029026   :       1.0000
shell       9 of total      14 pairs       1
                 9     4.977229     12.099325     -5.671710     14.259550   :       1.0000
shell      10 of total      14 pairs       1
                10    12.757392      7.607446     -5.671710     15.899452   :       1.0000
shell      11 of total      14 pairs       1
                11     4.977229    -14.851949     -5.671710     16.658976   :       1.0000
shell      12 of total      14 pairs       1
                12   -10.583096     12.099325     -5.671710     17.045934   :       1.0000
shell      13 of total      14 pairs       1
                13    12.757392    -10.360070     -5.671710     17.385350   :       1.0000
shell      14 of total      14 pairs       1
                14    -2.802933     16.591204     -5.671710     17.756486   :       1.0000
center             site_B            number of pairs
    5 [O_4_2py]  13 O            18
               no        px            py            pz           |p|               weight
max shells:       6
shell       1 of total       6 pairs       2
                 1    -3.012479      1.739256    -12.273771     12.757174   :       1.0000
                 2    -3.012479      1.739256     12.273771     12.757174   :       1.0000
shell       2 of total       6 pairs       2
                 3     4.767684     -2.752623    -12.273771     13.451885   :       1.0000
                 4     4.767684     -2.752623     12.273771     13.451885   :       1.0000
shell       3 of total       6 pairs       4
                 5    -3.012479     -7.244502    -12.273771     14.567200   :       1.0000
                 6    -3.012479     -7.244502     12.273771     14.567200   :       1.0000
                 7     4.767684      6.231135    -12.273771     14.567200   :       1.0000
                 8     4.767684      6.231135     12.273771     14.567200   :       1.0000
shell       4 of total       6 pairs       4
                 9   -10.792642     -2.752623    -12.273771     16.574182   :       1.0000
                10   -10.792642     -2.752623     12.273771     16.574182   :       1.0000
                11    -3.012479     10.723014    -12.273771     16.574182   :       1.0000
                12    -3.012479     10.723014     12.273771     16.574182   :       1.0000
shell       5 of total       6 pairs       2
                13   -10.792642      6.231135    -12.273771     17.491530   :       1.0000
                14   -10.792642      6.231135     12.273771     17.491530   :       1.0000
shell       6 of total       6 pairs       4
                15     4.767684    -11.736381    -12.273771     17.638563   :       1.0000
                16     4.767684    -11.736381     12.273771     17.638563   :       1.0000
                17    12.547846      1.739256    -12.273771     17.638563   :       1.0000
                18    12.547846      1.739256     12.273771     17.638563   :       1.0000
center             site_B            number of pairs
    5 [O_4_2py]  14 O            14
               no        px            py            pz           |p|               weight
max shells:       5
shell       1 of total       5 pairs       2
                 1     0.000000     -2.752623    -12.273771     12.578648   :       1.0000
                 2     0.000000     -2.752623     12.273771     12.578648   :       1.0000
shell       2 of total       5 pairs       2
                 3     0.000000      6.231135    -12.273771     13.764901   :       1.0000
                 4     0.000000      6.231135     12.273771     13.764901   :       1.0000
shell       3 of total       5 pairs       4
                 5    -7.780163      1.739256    -12.273771     14.635621   :       1.0000
                 6    -7.780163      1.739256     12.273771     14.635621   :       1.0000
                 7     7.780163      1.739256    -12.273771     14.635621   :       1.0000
                 8     7.780163      1.739256     12.273771     14.635621   :       1.0000
shell       4 of total       5 pairs       4
                 9    -7.780163     -7.244502    -12.273771     16.237586   :       1.0000
                10    -7.780163     -7.244502     12.273771     16.237586   :       1.0000
                11     7.780163     -7.244502    -12.273771     16.237586   :       1.0000
                12     7.780163     -7.244502     12.273771     16.237586   :       1.0000
shell       5 of total       5 pairs       2
                13     0.000000    -11.736381    -12.273771     16.981994   :       1.0000
                14     0.000000    -11.736381     12.273771     16.981994   :       1.0000
center             site_B            number of pairs
    5 [O_4_2py]  15 O            14
               no        px            py            pz           |p|               weight
max shells:       5
shell       1 of total       5 pairs       2
                 1     2.383842      1.376312    -12.273771     12.578648   :       1.0000
                 2     2.383842      1.376312     12.273771     12.578648   :       1.0000
shell       2 of total       5 pairs       2
                 3    -5.396321     -3.115567    -12.273771     13.764901   :       1.0000
                 4    -5.396321     -3.115567     12.273771     13.764901   :       1.0000
shell       3 of total       5 pairs       4
                 5    -5.396321      5.868191    -12.273771     14.635621   :       1.0000
                 6    -5.396321      5.868191     12.273771     14.635621   :       1.0000
                 7     2.383842     -7.607446    -12.273771     14.635621   :       1.0000
                 8     2.383842     -7.607446     12.273771     14.635621   :       1.0000
shell       4 of total       5 pairs       4
                 9     2.383842     10.360070    -12.273771     16.237586   :       1.0000
                10     2.383842     10.360070     12.273771     16.237586   :       1.0000
                11    10.164004     -3.115567    -12.273771     16.237586   :       1.0000
                12    10.164004     -3.115567     12.273771     16.237586   :       1.0000
shell       5 of total       5 pairs       2
                13    10.164004      5.868191    -12.273771     16.981994   :       1.0000
                14    10.164004      5.868191     12.273771     16.981994   :       1.0000
center             site_B            number of pairs
    5 [O_4_2py]  16 O            19
               no        px            py            pz           |p|               weight
max shells:       4
shell       1 of total       4 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :       1.0000
shell       2 of total       4 pairs       6
                 2    -7.780163     -4.491879      0.000000      8.983758   :       1.0000
                 3    -7.780163      4.491879      0.000000      8.983758   :       1.0000
                 4     0.000000     -8.983758      0.000000      8.983758   :       1.0000
                 5     0.000000      8.983758      0.000000      8.983758   :       1.0000
                 6     7.780163     -4.491879      0.000000      8.983758   :       1.0000
                 7     7.780163      4.491879      0.000000      8.983758   :       1.0000
shell       3 of total       4 pairs       6
                 8   -15.560325     -0.000000      0.000000     15.560325   :       1.0000
                 9    -7.780163    -13.475637      0.000000     15.560325   :       1.0000
                10    -7.780163     13.475637      0.000000     15.560325   :       1.0000
                11     7.780163    -13.475637      0.000000     15.560325   :       1.0000
                12     7.780163     13.475637      0.000000     15.560325   :       1.0000
                13    15.560325      0.000000      0.000000     15.560325   :       1.0000
shell       4 of total       4 pairs       6
                14   -15.560325     -8.983758      0.000000     17.967516   :       1.0000
                15   -15.560325      8.983758      0.000000     17.967516   :       1.0000
                16     0.000000    -17.967516      0.000000     17.967516   :       1.0000
                17     0.000000     17.967516      0.000000     17.967516   :       1.0000
                18    15.560325     -8.983758      0.000000     17.967516   :       1.0000
                19    15.560325      8.983758      0.000000     17.967516   :       1.0000
center             site_B            number of pairs
    5 [O_4_2py]  17 O            12
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     4.767684      0.000000      0.000000      4.767684   :       1.0000
shell       2 of total       7 pairs       2
                 2    -3.012479     -4.491879      0.000000      5.408512   :       1.0000
                 3    -3.012479      4.491879      0.000000      5.408512   :       1.0000
shell       3 of total       7 pairs       2
                 4     4.767684     -8.983758      0.000000     10.170483   :       1.0000
                 5     4.767684      8.983758      0.000000     10.170483   :       1.0000
shell       4 of total       7 pairs       1
                 6   -10.792642     -0.000000      0.000000     10.792642   :       1.0000
shell       5 of total       7 pairs       2
                 7    12.547846     -4.491879      0.000000     13.327619   :       1.0000
                 8    12.547846      4.491879      0.000000     13.327619   :       1.0000
shell       6 of total       7 pairs       2
                 9    -3.012479    -13.475637      0.000000     13.808252   :       1.0000
                10    -3.012479     13.475637      0.000000     13.808252   :       1.0000
shell       7 of total       7 pairs       2
                11   -10.792642     -8.983758      0.000000     14.042401   :       1.0000
                12   -10.792642      8.983758      0.000000     14.042401   :       1.0000
center             site_B            number of pairs
    5 [O_4_2py]  18 O            12
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     2.383842     -4.128935      0.000000      4.767684   :       1.0000
shell       2 of total       7 pairs       2
                 2    -5.396321      0.362944      0.000000      5.408512   :       1.0000
                 3     2.383842      4.854823      0.000000      5.408512   :       1.0000
shell       3 of total       7 pairs       2
                 4    -5.396321     -8.620814      0.000000     10.170483   :       1.0000
                 5    10.164004      0.362944      0.000000     10.170483   :       1.0000
shell       4 of total       7 pairs       1
                 6    -5.396321      9.346702      0.000000     10.792642   :       1.0000
shell       5 of total       7 pairs       2
                 7     2.383842    -13.112693      0.000000     13.327619   :       1.0000
                 8    10.164004     -8.620814      0.000000     13.327619   :       1.0000
shell       6 of total       7 pairs       2
                 9   -13.176483     -4.128935      0.000000     13.808252   :       1.0000
                10    10.164004      9.346702      0.000000     13.808252   :       1.0000
shell       7 of total       7 pairs       2
                11   -13.176483      4.854823      0.000000     14.042401   :       1.0000
                12     2.383842     13.838581      0.000000     14.042401   :       1.0000
center             site_B            number of pairs
    5 [O_4_2py]  19 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.174555      1.739106     -4.091257      4.948895   :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.605607     -2.752773     -4.091257      7.465854   :       1.0000
shell       3 of total      14 pairs       1
                 3     2.174555     -7.244652     -4.091257      8.599538   :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.605607      6.230985     -4.091257      9.326649   :       1.0000
shell       5 of total      14 pairs       1
                 5     9.954718     -2.752773     -4.091257     11.109120   :       1.0000
shell       6 of total      14 pairs       1
                 6     2.174555     10.722864     -4.091257     11.681048   :       1.0000
shell       7 of total      14 pairs       1
                 7     9.954718      6.230985     -4.091257     12.436236   :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.605607    -11.736531     -4.091257     13.634786   :       1.0000
shell       9 of total      14 pairs       1
                 9   -13.385770      1.739106     -4.091257     14.104670   :       1.0000
shell      10 of total      14 pairs       1
                10   -13.385770     -7.244652     -4.091257     15.760781   :       1.0000
shell      11 of total      14 pairs       1
                11     9.954718    -11.736531     -4.091257     15.924226   :       1.0000
shell      12 of total      14 pairs       1
                12    -5.605607     15.214743     -4.091257     16.722728   :       1.0000
shell      13 of total      14 pairs       1
                13     2.174555    -16.228410     -4.091257     16.876859   :       1.0000
shell      14 of total      14 pairs       1
                14   -13.385770     10.722864     -4.091257     17.632272   :       1.0000
center             site_B            number of pairs
    5 [O_4_2py]  20 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593647      1.739106     -4.091257      5.146832   :       1.0000
shell       2 of total      14 pairs       1
                 2     5.186516     -2.752773     -4.091257      7.156542   :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.593647     -7.244652     -4.091257      8.714951   :       1.0000
shell       4 of total      14 pairs       1
                 4     5.186516      6.230985     -4.091257      9.080942   :       1.0000
shell       5 of total      14 pairs       1
                 5   -10.373810     -2.752773     -4.091257     11.486169   :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.593647     10.722864     -4.091257     11.766274   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373810      6.230985     -4.091257     12.774172   :       1.0000
shell       8 of total      14 pairs       1
                 8     5.186516    -11.736531     -4.091257     13.467906   :       1.0000
shell       9 of total      14 pairs       1
                 9    12.966678      1.739106     -4.091257     13.707575   :       1.0000
shell      10 of total      14 pairs       1
                10    12.966678     -7.244652     -4.091257     15.406431   :       1.0000
shell      11 of total      14 pairs       1
                11   -10.373810    -11.736531     -4.091257     16.189517   :       1.0000
shell      12 of total      14 pairs       1
                12     5.186516     15.214743     -4.091257     16.586945   :       1.0000
shell      13 of total      14 pairs       1
                13    -2.593647    -16.228410     -4.091257     16.935958   :       1.0000
shell      14 of total      14 pairs       1
                14    12.966678     10.722864     -4.091257     17.316262   :       1.0000
center             site_B            number of pairs
    5 [O_4_2py]  21 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209546     -3.115268     -4.091257      5.146570   :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209546      5.868490     -4.091257      7.156918   :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570617      1.376611     -4.091257      8.714797   :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989708      1.376611     -4.091257      9.081238   :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570617     -7.607147     -4.091257     11.485700   :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989708     -7.607147     -4.091257     11.766159   :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209546    -12.099026     -4.091257     12.773751   :       1.0000
shell       8 of total      14 pairs       1
                 8     7.570617     10.360369     -4.091257     13.468106   :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.989708     10.360369     -4.091257     13.708066   :       1.0000
shell      10 of total      14 pairs       1
                10    -0.209546     14.852248     -4.091257     15.406868   :       1.0000
shell      11 of total      14 pairs       1
                11    15.350780     -3.115268     -4.091257     16.189185   :       1.0000
shell      12 of total      14 pairs       1
                12   -15.769871     -3.115268     -4.091257     16.587107   :       1.0000
shell      13 of total      14 pairs       1
                13    15.350780      5.868490     -4.091257     16.935879   :       1.0000
shell      14 of total      14 pairs       1
                14   -15.769871      5.868490     -4.091257     17.316651   :       1.0000
center             site_B            number of pairs
    5 [O_4_2py]  22 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.593128      4.491729      8.182514      9.687801   :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.593128     -4.492029      8.182514      9.687940   :       1.0000
shell       3 of total      15 pairs       1
                 3     5.187034     -0.000150      8.182514      9.688078   :       1.0000
shell       4 of total      15 pairs       1
                 4   -10.373291     -0.000150      8.182514     13.212066   :       1.0000
shell       5 of total      15 pairs       1
                 5     5.187034      8.983608      8.182514     13.212270   :       1.0000
shell       6 of total      15 pairs       1
                 6     5.187034     -8.983908      8.182514     13.212474   :       1.0000
shell       7 of total      15 pairs       1
                 7   -10.373291      8.983608      8.182514     15.976981   :       1.0000
shell       8 of total      15 pairs       1
                 8    -2.593128     13.475487      8.182514     15.977065   :       1.0000
shell       9 of total      15 pairs       1
                 9   -10.373291     -8.983908      8.182514     15.977149   :       1.0000
shell      10 of total      15 pairs       1
                10    -2.593128    -13.475787      8.182514     15.977318   :       1.0000
shell      11 of total      15 pairs       1
                11    12.967197      4.491729      8.182514     15.977402   :       1.0000
shell      12 of total      15 pairs       1
                12    12.967197     -4.492029      8.182514     15.977486   :       1.0000
shell      13 of total      15 pairs       1
                13    -2.593128      4.491729    -16.365028     17.167239   :       1.0000
shell      14 of total      15 pairs       1
                14    -2.593128     -4.492029    -16.365028     17.167317   :       1.0000
shell      15 of total      15 pairs       1
                15     5.187034     -0.000150    -16.365028     17.167396   :       1.0000
center             site_B            number of pairs
    5 [O_4_2py]  23 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.174037      4.491729      8.182514      9.584133   :       1.0000
shell       2 of total      15 pairs       1
                 2     2.174037     -4.492029      8.182514      9.584273   :       1.0000
shell       3 of total      15 pairs       1
                 3    -5.606126     -0.000150      8.182514      9.918779   :       1.0000
shell       4 of total      15 pairs       1
                 4     9.954199     -0.000150      8.182514     12.885636   :       1.0000
shell       5 of total      15 pairs       1
                 5    -5.606126      8.983608      8.182514     13.382354   :       1.0000
shell       6 of total      15 pairs       1
                 6    -5.606126     -8.983908      8.182514     13.382555   :       1.0000
shell       7 of total      15 pairs       1
                 7     9.954199      8.983608      8.182514     15.708114   :       1.0000
shell       8 of total      15 pairs       1
                 8     9.954199     -8.983908      8.182514     15.708285   :       1.0000
shell       9 of total      15 pairs       1
                 9     2.174037     13.475487      8.182514     15.914419   :       1.0000
shell      10 of total      15 pairs       1
                10     2.174037    -13.475787      8.182514     15.914673   :       1.0000
shell      11 of total      15 pairs       1
                11   -13.386289      4.491729      8.182514     16.319372   :       1.0000
shell      12 of total      15 pairs       1
                12   -13.386289     -4.492029      8.182514     16.319454   :       1.0000
shell      13 of total      15 pairs       1
                13     2.174037      4.491729    -16.365028     17.108951   :       1.0000
shell      14 of total      15 pairs       1
                14     2.174037     -4.492029    -16.365028     17.109030   :       1.0000
shell      15 of total      15 pairs       1
                15    -5.606126     -0.000150    -16.365028     17.298636   :       1.0000
center             site_B            number of pairs
    5 [O_4_2py]  24 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209546      0.363243      8.182514      8.193253   :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209546     -8.620515      8.182514     11.887419   :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570617     -4.128636      8.182514     11.887532   :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989708     -4.128636      8.182514     12.158726   :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570617      4.855122      8.182514     12.158947   :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989708      4.855122      8.182514     12.424218   :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209546      9.347001      8.182514     12.424326   :       1.0000
shell       8 of total      14 pairs       1
                 8    -0.209546      0.363243    -16.365028     16.370400   :       1.0000
shell       9 of total      14 pairs       1
                 9     7.570617    -13.112394      8.182514     17.210539   :       1.0000
shell      10 of total      14 pairs       1
                10    -7.989708    -13.112394      8.182514     17.398961   :       1.0000
shell      11 of total      14 pairs       1
                11    15.350780      0.363243      8.182514     17.399193   :       1.0000
shell      12 of total      14 pairs       1
                12   -15.769871      0.363243      8.182514     17.770040   :       1.0000
shell      13 of total      14 pairs       1
                13     7.570617     13.838880      8.182514     17.770267   :       1.0000
shell      14 of total      14 pairs       1
                14    -7.989708     13.838880      8.182514     17.952816   :       1.0000
center             site_B            number of pairs
    5 [O_4_2py]  25 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.419351     -2.752474      4.091257      4.948773   :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.419351      6.231284      4.091257      7.466133   :       1.0000
shell       3 of total      14 pairs       1
                 3     7.360812      1.739405      4.091257      8.599155   :       1.0000
shell       4 of total      14 pairs       1
                 4    -8.199513      1.739405      4.091257      9.327161   :       1.0000
shell       5 of total      14 pairs       1
                 5     7.360812     -7.244353      4.091257     11.108581   :       1.0000
shell       6 of total      14 pairs       1
                 6    -8.199513     -7.244353      4.091257     11.681226   :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.419351    -11.736232      4.091257     12.435971   :       1.0000
shell       8 of total      14 pairs       1
                 8     7.360812     10.723163      4.091257     13.634741   :       1.0000
shell       9 of total      14 pairs       1
                 9    -8.199513     10.723163      4.091257     14.105199   :       1.0000
shell      10 of total      14 pairs       1
                10    -0.419351     15.215042      4.091257     15.761083   :       1.0000
shell      11 of total      14 pairs       1
                11    15.140975     -2.752474      4.091257     15.923681   :       1.0000
shell      12 of total      14 pairs       1
                12   -15.979676     -2.752474      4.091257     16.723174   :       1.0000
shell      13 of total      14 pairs       1
                13    15.140975      6.231284      4.091257     16.876504   :       1.0000
shell      14 of total      14 pairs       1
                14   -15.979676      6.231284      4.091257     17.632848   :       1.0000
center             site_B            number of pairs
    5 [O_4_2py]  26 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593647      1.739405      4.091257      5.146933   :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.186516     -2.752474      4.091257      7.156427   :       1.0000
shell       3 of total      14 pairs       1
                 3     2.593647     -7.244353      4.091257      8.714702   :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.186516      6.231284      4.091257      9.081147   :       1.0000
shell       5 of total      14 pairs       1
                 5    10.373810     -2.752474      4.091257     11.486097   :       1.0000
shell       6 of total      14 pairs       1
                 6     2.593647     10.723163      4.091257     11.766547   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373810      6.231284      4.091257     12.774318   :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.186516    -11.736232      4.091257     13.467645   :       1.0000
shell       9 of total      14 pairs       1
                 9   -12.966678      1.739405      4.091257     13.707613   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.966678     -7.244353      4.091257     15.406290   :       1.0000
shell      11 of total      14 pairs       1
                11    10.373810    -11.736232      4.091257     16.189300   :       1.0000
shell      12 of total      14 pairs       1
                12    -5.186516     15.215042      4.091257     16.587219   :       1.0000
shell      13 of total      14 pairs       1
                13     2.593647    -16.228111      4.091257     16.935671   :       1.0000
shell      14 of total      14 pairs       1
                14   -12.966678     10.723163      4.091257     17.316448   :       1.0000
center             site_B            number of pairs
    5 [O_4_2py]  27 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.802933      1.376012      4.091257      5.146672   :       1.0000
shell       2 of total      14 pairs       1
                 2     4.977229     -3.115867      4.091257      7.156803   :       1.0000
shell       3 of total      14 pairs       1
                 3     4.977229      5.867891      4.091257      8.714548   :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.802933     -7.607746      4.091257      9.081443   :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.802933     10.359770      4.091257     11.485628   :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.583096     -3.115867      4.091257     11.766432   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.583096      5.867891      4.091257     12.773897   :       1.0000
shell       8 of total      14 pairs       1
                 8    12.757392      1.376012      4.091257     13.467845   :       1.0000
shell       9 of total      14 pairs       1
                 9     4.977229    -12.099625      4.091257     13.708104   :       1.0000
shell      10 of total      14 pairs       1
                10    12.757392     -7.607746      4.091257     15.406727   :       1.0000
shell      11 of total      14 pairs       1
                11     4.977229     14.851649      4.091257     16.188968   :       1.0000
shell      12 of total      14 pairs       1
                12   -10.583096    -12.099625      4.091257     16.587381   :       1.0000
shell      13 of total      14 pairs       1
                13    12.757392     10.359770      4.091257     16.935592   :       1.0000
shell      14 of total      14 pairs       1
                14    -2.802933    -16.591504      4.091257     17.316836   :       1.0000
center             site_B            number of pairs
    5 [O_4_2py]  28 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.593128     -4.491729     -8.182514      9.687801   :       1.0000
shell       2 of total      15 pairs       1
                 2     2.593128      4.492029     -8.182514      9.687940   :       1.0000
shell       3 of total      15 pairs       1
                 3    -5.187034      0.000150     -8.182514      9.688078   :       1.0000
shell       4 of total      15 pairs       1
                 4    10.373291      0.000150     -8.182514     13.212066   :       1.0000
shell       5 of total      15 pairs       1
                 5    -5.187034     -8.983608     -8.182514     13.212270   :       1.0000
shell       6 of total      15 pairs       1
                 6    -5.187034      8.983908     -8.182514     13.212474   :       1.0000
shell       7 of total      15 pairs       1
                 7    10.373291     -8.983608     -8.182514     15.976981   :       1.0000
shell       8 of total      15 pairs       1
                 8     2.593128    -13.475487     -8.182514     15.977065   :       1.0000
shell       9 of total      15 pairs       1
                 9    10.373291      8.983908     -8.182514     15.977149   :       1.0000
shell      10 of total      15 pairs       1
                10     2.593128     13.475787     -8.182514     15.977318   :       1.0000
shell      11 of total      15 pairs       1
                11   -12.967197     -4.491729     -8.182514     15.977402   :       1.0000
shell      12 of total      15 pairs       1
                12   -12.967197      4.492029     -8.182514     15.977486   :       1.0000
shell      13 of total      15 pairs       1
                13     2.593128     -4.491729     16.365028     17.167239   :       1.0000
shell      14 of total      15 pairs       1
                14     2.593128      4.492029     16.365028     17.167317   :       1.0000
shell      15 of total      15 pairs       1
                15    -5.187034      0.000150     16.365028     17.167396   :       1.0000
center             site_B            number of pairs
    5 [O_4_2py]  29 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.418832      0.000150     -8.182514      8.193226   :       1.0000
shell       2 of total      14 pairs       1
                 2     7.361331     -4.491729     -8.182514     11.887740   :       1.0000
shell       3 of total      14 pairs       1
                 3     7.361331      4.492029     -8.182514     11.887853   :       1.0000
shell       4 of total      14 pairs       1
                 4    -0.418832     -8.983608     -8.182514     12.158708   :       1.0000
shell       5 of total      14 pairs       1
                 5    -0.418832      8.983908     -8.182514     12.158929   :       1.0000
shell       6 of total      14 pairs       1
                 6    -8.198995     -4.491729     -8.182514     12.423876   :       1.0000
shell       7 of total      14 pairs       1
                 7    -8.198995      4.492029     -8.182514     12.423984   :       1.0000
shell       8 of total      14 pairs       1
                 8    -0.418832      0.000150     16.365028     16.370387   :       1.0000
shell       9 of total      14 pairs       1
                 9    15.141493      0.000150     -8.182514     17.210995   :       1.0000
shell      10 of total      14 pairs       1
                10     7.361331    -13.475487     -8.182514     17.399180   :       1.0000
shell      11 of total      14 pairs       1
                11     7.361331     13.475787     -8.182514     17.399412   :       1.0000
shell      12 of total      14 pairs       1
                12    -8.198995    -13.475487     -8.182514     17.769800   :       1.0000
shell      13 of total      14 pairs       1
                13    -8.198995     13.475787     -8.182514     17.770028   :       1.0000
shell      14 of total      14 pairs       1
                14   -15.979157      0.000150     -8.182514     17.952354   :       1.0000
center             site_B            number of pairs
    5 [O_4_2py]  30 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     4.977229      0.362644     -8.182514      9.584251   :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.802933     -4.129235     -8.182514      9.584391   :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.802933      4.854523     -8.182514      9.918486   :       1.0000
shell       4 of total      15 pairs       1
                 4     4.977229     -8.621114     -8.182514     12.886037   :       1.0000
shell       5 of total      15 pairs       1
                 5     4.977229      9.346402     -8.182514     13.382137   :       1.0000
shell       6 of total      15 pairs       1
                 6   -10.583096      0.362644     -8.182514     13.382338   :       1.0000
shell       7 of total      15 pairs       1
                 7    12.757392     -4.129235     -8.182514     15.708443   :       1.0000
shell       8 of total      15 pairs       1
                 8    -2.802933    -13.112993     -8.182514     15.708614   :       1.0000
shell       9 of total      15 pairs       1
                 9    12.757392      4.854523     -8.182514     15.914490   :       1.0000
shell      10 of total      15 pairs       1
                10   -10.583096     -8.621114     -8.182514     15.914743   :       1.0000
shell      11 of total      15 pairs       1
                11    -2.802933     13.838281     -8.182514     16.318946   :       1.0000
shell      12 of total      15 pairs       1
                12   -10.583096      9.346402     -8.182514     16.319029   :       1.0000
shell      13 of total      15 pairs       1
                13     4.977229      0.362644     16.365028     17.109017   :       1.0000
shell      14 of total      15 pairs       1
                14    -2.802933     -4.129235     16.365028     17.109096   :       1.0000
shell      15 of total      15 pairs       1
                15    -2.802933      4.854523     16.365028     17.298468   :       1.0000
center             site_B            number of pairs
    6 [O_5_2py]   1 Al           13
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1    -2.383842     -1.376312     -9.763049     10.143671   :       1.0000
shell       2 of total       9 pairs       1
                 2     5.396321      3.115567     -9.763049     11.582062   :       1.0000
shell       3 of total       9 pairs       2
                 3    -2.383842      7.607446     -9.763049     12.604486   :       1.0000
                 4     5.396321     -5.868191     -9.763049     12.604486   :       1.0000
shell       4 of total       9 pairs       2
                 5   -10.164004      3.115567     -9.763049     14.433671   :       1.0000
                 6    -2.383842    -10.360070     -9.763049     14.433671   :       1.0000
shell       5 of total       9 pairs       1
                 7    -2.383842     -1.376312     14.784494     15.038557   :       1.0000
shell       6 of total       9 pairs       1
                 8   -10.164004     -5.868191     -9.763049     15.266295   :       1.0000
shell       7 of total       9 pairs       1
                 9     5.396321      3.115567     14.784494     16.043949   :       1.0000
shell       8 of total       9 pairs       2
                10     5.396321     12.099325     -9.763049     16.456946   :       1.0000
                11    13.176483     -1.376312     -9.763049     16.456946   :       1.0000
shell       9 of total       9 pairs       2
                12    -2.383842      7.607446     14.784494     16.796940   :       1.0000
                13     5.396321     -5.868191     14.784494     16.796940   :       1.0000
center             site_B            number of pairs
    6 [O_5_2py]   2 Al           14
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1    -2.383842     -1.376312     -2.510723      3.725676   :       1.0000
shell       2 of total       9 pairs       1
                 2     5.396321      3.115567     -2.510723      6.717944   :       1.0000
shell       3 of total       9 pairs       2
                 3    -2.383842      7.607446     -2.510723      8.358210   :       1.0000
                 4     5.396321     -5.868191     -2.510723      8.358210   :       1.0000
shell       4 of total       9 pairs       2
                 5   -10.164004      3.115567     -2.510723     10.923254   :       1.0000
                 6    -2.383842    -10.360070     -2.510723     10.923254   :       1.0000
shell       5 of total       9 pairs       1
                 7   -10.164004     -5.868191     -2.510723     12.001932   :       1.0000
shell       6 of total       9 pairs       2
                 8     5.396321     12.099325     -2.510723     13.483979   :       1.0000
                 9    13.176483     -1.376312     -2.510723     13.483979   :       1.0000
shell       7 of total       9 pairs       1
                10    13.176483      7.607446     -2.510723     15.420658   :       1.0000
shell       8 of total       9 pairs       2
                11   -10.164004     12.099325     -2.510723     16.000137   :       1.0000
                12     5.396321    -14.851949     -2.510723     16.000137   :       1.0000
shell       9 of total       9 pairs       2
                13    -2.383842     16.591204     -2.510723     16.948584   :       1.0000
                14    13.176483    -10.360070     -2.510723     16.948584   :       1.0000
center             site_B            number of pairs
    6 [O_5_2py]   3 Cr           13
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1    -2.383842     -1.376312      9.763049     10.143671   :       1.0000
shell       2 of total       9 pairs       1
                 2     5.396321      3.115567      9.763049     11.582062   :       1.0000
shell       3 of total       9 pairs       2
                 3    -2.383842      7.607446      9.763049     12.604486   :       1.0000
                 4     5.396321     -5.868191      9.763049     12.604486   :       1.0000
shell       4 of total       9 pairs       2
                 5   -10.164004      3.115567      9.763049     14.433671   :       1.0000
                 6    -2.383842    -10.360070      9.763049     14.433671   :       1.0000
shell       5 of total       9 pairs       1
                 7    -2.383842     -1.376312    -14.784494     15.038557   :       1.0000
shell       6 of total       9 pairs       1
                 8   -10.164004     -5.868191      9.763049     15.266295   :       1.0000
shell       7 of total       9 pairs       1
                 9     5.396321      3.115567    -14.784494     16.043949   :       1.0000
shell       8 of total       9 pairs       2
                10     5.396321     12.099325      9.763049     16.456946   :       1.0000
                11    13.176483     -1.376312      9.763049     16.456946   :       1.0000
shell       9 of total       9 pairs       2
                12    -2.383842      7.607446    -14.784494     16.796940   :       1.0000
                13     5.396321     -5.868191    -14.784494     16.796940   :       1.0000
center             site_B            number of pairs
    6 [O_5_2py]   4 Al           14
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1    -2.383842     -1.376312      2.510723      3.725676   :       1.0000
shell       2 of total       9 pairs       1
                 2     5.396321      3.115567      2.510723      6.717944   :       1.0000
shell       3 of total       9 pairs       2
                 3    -2.383842      7.607446      2.510723      8.358210   :       1.0000
                 4     5.396321     -5.868191      2.510723      8.358210   :       1.0000
shell       4 of total       9 pairs       2
                 5   -10.164004      3.115567      2.510723     10.923254   :       1.0000
                 6    -2.383842    -10.360070      2.510723     10.923254   :       1.0000
shell       5 of total       9 pairs       1
                 7   -10.164004     -5.868191      2.510723     12.001932   :       1.0000
shell       6 of total       9 pairs       2
                 8     5.396321     12.099325      2.510723     13.483979   :       1.0000
                 9    13.176483     -1.376312      2.510723     13.483979   :       1.0000
shell       7 of total       9 pairs       1
                10    13.176483      7.607446      2.510723     15.420658   :       1.0000
shell       8 of total       9 pairs       2
                11   -10.164004     12.099325      2.510723     16.000137   :       1.0000
                12     5.396321    -14.851949      2.510723     16.000137   :       1.0000
shell       9 of total       9 pairs       2
                13    -2.383842     16.591204      2.510723     16.948584   :       1.0000
                14    13.176483    -10.360070      2.510723     16.948584   :       1.0000
center             site_B            number of pairs
    6 [O_5_2py]   5 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.802933     -1.376312     -1.580616      3.499860   :       1.0000
shell       2 of total      14 pairs       1
                 2    -4.977229      3.115567     -1.580616      6.080947   :       1.0000
shell       3 of total      14 pairs       1
                 3    -4.977229     -5.868191     -1.580616      7.855369   :       1.0000
shell       4 of total      14 pairs       1
                 4     2.802933      7.607446     -1.580616      8.260026   :       1.0000
shell       5 of total      14 pairs       1
                 5     2.802933    -10.360070     -1.580616     10.848310   :       1.0000
shell       6 of total      14 pairs       1
                 6    10.583096      3.115567     -1.580616     11.144821   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.583096     -5.868191     -1.580616     12.203931   :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.757392     -1.376312     -1.580616     12.928404   :       1.0000
shell       9 of total      14 pairs       1
                 9    -4.977229     12.099325     -1.580616     13.178195   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.757392      7.607446     -1.580616     14.937290   :       1.0000
shell      11 of total      14 pairs       1
                11    -4.977229    -14.851949     -1.580616     15.743301   :       1.0000
shell      12 of total      14 pairs       1
                12    10.583096     12.099325     -1.580616     16.152212   :       1.0000
shell      13 of total      14 pairs       1
                13   -12.757392    -10.360070     -1.580616     16.510010   :       1.0000
shell      14 of total      14 pairs       1
                14     2.802933     16.591204     -1.580616     16.900380   :       1.0000
center             site_B            number of pairs
    6 [O_5_2py]   6 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.802933     -1.376312      5.671710      6.474485   :       1.0000
shell       2 of total      14 pairs       1
                 2    -4.977229      3.115567      5.671710      8.163814   :       1.0000
shell       3 of total      14 pairs       1
                 3    -4.977229     -5.868191      5.671710      9.559119   :       1.0000
shell       4 of total      14 pairs       1
                 4     2.802933      7.607446      5.671710      9.894340   :       1.0000
shell       5 of total      14 pairs       1
                 5     2.802933    -10.360070      5.671710     12.139018   :       1.0000
shell       6 of total      14 pairs       1
                 6    10.583096      3.115567      5.671710     12.404716   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.583096     -5.868191      5.671710     13.364351   :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.757392     -1.376312      5.671710     14.029026   :       1.0000
shell       9 of total      14 pairs       1
                 9    -4.977229     12.099325      5.671710     14.259550   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.757392      7.607446      5.671710     15.899452   :       1.0000
shell      11 of total      14 pairs       1
                11    -4.977229    -14.851949      5.671710     16.658976   :       1.0000
shell      12 of total      14 pairs       1
                12    10.583096     12.099325      5.671710     17.045934   :       1.0000
shell      13 of total      14 pairs       1
                13   -12.757392    -10.360070      5.671710     17.385350   :       1.0000
shell      14 of total      14 pairs       1
                14     2.802933     16.591204      5.671710     17.756486   :       1.0000
center             site_B            number of pairs
    6 [O_5_2py]   7 Al           13
               no        px            py            pz           |p|               weight
max shells:      13
shell       1 of total      13 pairs       1
                 1     2.802933     -1.376312     -6.602062      7.303279   :       1.0000
shell       2 of total      13 pairs       1
                 2    -4.977229      3.115567     -6.602062      8.835541   :       1.0000
shell       3 of total      13 pairs       1
                 3    -4.977229     -5.868191     -6.602062     10.138821   :       1.0000
shell       4 of total      13 pairs       1
                 4     2.802933      7.607446     -6.602062     10.455472   :       1.0000
shell       5 of total      13 pairs       1
                 5     2.802933    -10.360070     -6.602062     12.600583   :       1.0000
shell       6 of total      13 pairs       1
                 6    10.583096      3.115567     -6.602062     12.856745   :       1.0000
shell       7 of total      13 pairs       1
                 7    10.583096     -5.868191     -6.602062     13.784948   :       1.0000
shell       8 of total      13 pairs       1
                 8   -12.757392     -1.376312     -6.602062     14.430263   :       1.0000
shell       9 of total      13 pairs       1
                 9    -4.977229     12.099325     -6.602062     14.654477   :       1.0000
shell      10 of total      13 pairs       1
                10   -12.757392      7.607446     -6.602062     16.254584   :       1.0000
shell      11 of total      13 pairs       1
                11    -4.977229    -14.851949     -6.602062     16.998247   :       1.0000
shell      12 of total      13 pairs       1
                12    10.583096     12.099325     -6.602062     17.377653   :       1.0000
shell      13 of total      13 pairs       1
                13   -12.757392    -10.360070     -6.602062     17.710712   :       1.0000
center             site_B            number of pairs
    6 [O_5_2py]   8 Al           15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.802933     -1.376312     10.693155     11.139759   :       1.0000
shell       2 of total      15 pairs       1
                 2    -4.977229      3.115567     10.693155     12.199309   :       1.0000
shell       3 of total      15 pairs       1
                 3    -4.977229     -5.868191     10.693155     13.173915   :       1.0000
shell       4 of total      15 pairs       1
                 4     2.802933      7.607446     10.693155     13.419137   :       1.0000
shell       5 of total      15 pairs       1
                 5     2.802933     -1.376312    -13.854387     14.201927   :       1.0000
shell       6 of total      15 pairs       1
                 6    -4.977229      3.115567    -13.854387     15.047379   :       1.0000
shell       7 of total      15 pairs       1
                 7     2.802933    -10.360070     10.693155     15.150282   :       1.0000
shell       8 of total      15 pairs       1
                 8    10.583096      3.115567     10.693155     15.363992   :       1.0000
shell       9 of total      15 pairs       1
                 9    -4.977229     -5.868191    -13.854387     15.847792   :       1.0000
shell      10 of total      15 pairs       1
                10     2.802933      7.607446    -13.854387     16.052219   :       1.0000
shell      11 of total      15 pairs       1
                11    10.583096     -5.868191     10.693155     16.148720   :       1.0000
shell      12 of total      15 pairs       1
                12   -12.757392     -1.376312     10.693155     16.702959   :       1.0000
shell      13 of total      15 pairs       1
                13    -4.977229     12.099325     10.693155     16.897043   :       1.0000
shell      14 of total      15 pairs       1
                14     2.802933    -10.360070    -13.854387     17.525168   :       1.0000
shell      15 of total      15 pairs       1
                15    10.583096      3.115567    -13.854387     17.710244   :       1.0000
center             site_B            number of pairs
    6 [O_5_2py]   9 Al           13
               no        px            py            pz           |p|               weight
max shells:      13
shell       1 of total      13 pairs       1
                 1     0.209546      3.115567      6.602062      7.303279   :       1.0000
shell       2 of total      13 pairs       1
                 2     0.209546     -5.868191      6.602062      8.835541   :       1.0000
shell       3 of total      13 pairs       1
                 3    -7.570617     -1.376312      6.602062     10.138821   :       1.0000
shell       4 of total      13 pairs       1
                 4     7.989708     -1.376312      6.602062     10.455472   :       1.0000
shell       5 of total      13 pairs       1
                 5    -7.570617      7.607446      6.602062     12.600583   :       1.0000
shell       6 of total      13 pairs       1
                 6     7.989708      7.607446      6.602062     12.856745   :       1.0000
shell       7 of total      13 pairs       1
                 7     0.209546     12.099325      6.602062     13.784948   :       1.0000
shell       8 of total      13 pairs       1
                 8    -7.570617    -10.360070      6.602062     14.430263   :       1.0000
shell       9 of total      13 pairs       1
                 9     7.989708    -10.360070      6.602062     14.654477   :       1.0000
shell      10 of total      13 pairs       1
                10     0.209546    -14.851949      6.602062     16.254584   :       1.0000
shell      11 of total      13 pairs       1
                11   -15.350780      3.115567      6.602062     16.998247   :       1.0000
shell      12 of total      13 pairs       1
                12    15.769871      3.115567      6.602062     17.377653   :       1.0000
shell      13 of total      13 pairs       1
                13   -15.350780     -5.868191      6.602062     17.710712   :       1.0000
center             site_B            number of pairs
    6 [O_5_2py]  10 Al           15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     0.209546      3.115567    -10.693155     11.139759   :       1.0000
shell       2 of total      15 pairs       1
                 2     0.209546     -5.868191    -10.693155     12.199309   :       1.0000
shell       3 of total      15 pairs       1
                 3    -7.570617     -1.376312    -10.693155     13.173915   :       1.0000
shell       4 of total      15 pairs       1
                 4     7.989708     -1.376312    -10.693155     13.419137   :       1.0000
shell       5 of total      15 pairs       1
                 5     0.209546      3.115567     13.854387     14.201927   :       1.0000
shell       6 of total      15 pairs       1
                 6     0.209546     -5.868191     13.854387     15.047379   :       1.0000
shell       7 of total      15 pairs       1
                 7    -7.570617      7.607446    -10.693155     15.150282   :       1.0000
shell       8 of total      15 pairs       1
                 8     7.989708      7.607446    -10.693155     15.363992   :       1.0000
shell       9 of total      15 pairs       1
                 9    -7.570617     -1.376312     13.854387     15.847792   :       1.0000
shell      10 of total      15 pairs       1
                10     7.989708     -1.376312     13.854387     16.052219   :       1.0000
shell      11 of total      15 pairs       1
                11     0.209546     12.099325    -10.693155     16.148720   :       1.0000
shell      12 of total      15 pairs       1
                12    -7.570617    -10.360070    -10.693155     16.702959   :       1.0000
shell      13 of total      15 pairs       1
                13     7.989708    -10.360070    -10.693155     16.897043   :       1.0000
shell      14 of total      15 pairs       1
                14    -7.570617      7.607446     13.854387     17.525168   :       1.0000
shell      15 of total      15 pairs       1
                15     7.989708      7.607446     13.854387     17.710244   :       1.0000
center             site_B            number of pairs
    6 [O_5_2py]  11 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209546      3.115567      1.580616      3.499860   :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209546     -5.868191      1.580616      6.080947   :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570617     -1.376312      1.580616      7.855369   :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989708     -1.376312      1.580616      8.260026   :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570617      7.607446      1.580616     10.848310   :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989708      7.607446      1.580616     11.144821   :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209546     12.099325      1.580616     12.203931   :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.570617    -10.360070      1.580616     12.928404   :       1.0000
shell       9 of total      14 pairs       1
                 9     7.989708    -10.360070      1.580616     13.178195   :       1.0000
shell      10 of total      14 pairs       1
                10     0.209546    -14.851949      1.580616     14.937290   :       1.0000
shell      11 of total      14 pairs       1
                11   -15.350780      3.115567      1.580616     15.743301   :       1.0000
shell      12 of total      14 pairs       1
                12    15.769871      3.115567      1.580616     16.152212   :       1.0000
shell      13 of total      14 pairs       1
                13   -15.350780     -5.868191      1.580616     16.510010   :       1.0000
shell      14 of total      14 pairs       1
                14    15.769871     -5.868191      1.580616     16.900380   :       1.0000
center             site_B            number of pairs
    6 [O_5_2py]  12 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209546      3.115567     -5.671710      6.474485   :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209546     -5.868191     -5.671710      8.163814   :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570617     -1.376312     -5.671710      9.559119   :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989708     -1.376312     -5.671710      9.894340   :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570617      7.607446     -5.671710     12.139018   :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989708      7.607446     -5.671710     12.404716   :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209546     12.099325     -5.671710     13.364351   :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.570617    -10.360070     -5.671710     14.029026   :       1.0000
shell       9 of total      14 pairs       1
                 9     7.989708    -10.360070     -5.671710     14.259550   :       1.0000
shell      10 of total      14 pairs       1
                10     0.209546    -14.851949     -5.671710     15.899452   :       1.0000
shell      11 of total      14 pairs       1
                11   -15.350780      3.115567     -5.671710     16.658976   :       1.0000
shell      12 of total      14 pairs       1
                12    15.769871      3.115567     -5.671710     17.045934   :       1.0000
shell      13 of total      14 pairs       1
                13   -15.350780     -5.868191     -5.671710     17.385350   :       1.0000
shell      14 of total      14 pairs       1
                14    15.769871     -5.868191     -5.671710     17.756486   :       1.0000
center             site_B            number of pairs
    6 [O_5_2py]  13 O            14
               no        px            py            pz           |p|               weight
max shells:       5
shell       1 of total       5 pairs       2
                 1     0.000000     -2.752623    -12.273771     12.578648   :       1.0000
                 2     0.000000     -2.752623     12.273771     12.578648   :       1.0000
shell       2 of total       5 pairs       2
                 3     0.000000      6.231135    -12.273771     13.764901   :       1.0000
                 4     0.000000      6.231135     12.273771     13.764901   :       1.0000
shell       3 of total       5 pairs       4
                 5    -7.780163      1.739256    -12.273771     14.635621   :       1.0000
                 6    -7.780163      1.739256     12.273771     14.635621   :       1.0000
                 7     7.780163      1.739256    -12.273771     14.635621   :       1.0000
                 8     7.780163      1.739256     12.273771     14.635621   :       1.0000
shell       4 of total       5 pairs       4
                 9    -7.780163     -7.244502    -12.273771     16.237586   :       1.0000
                10    -7.780163     -7.244502     12.273771     16.237586   :       1.0000
                11     7.780163     -7.244502    -12.273771     16.237586   :       1.0000
                12     7.780163     -7.244502     12.273771     16.237586   :       1.0000
shell       5 of total       5 pairs       2
                13     0.000000    -11.736381    -12.273771     16.981994   :       1.0000
                14     0.000000    -11.736381     12.273771     16.981994   :       1.0000
center             site_B            number of pairs
    6 [O_5_2py]  14 O            18
               no        px            py            pz           |p|               weight
max shells:       6
shell       1 of total       6 pairs       2
                 1     3.012479      1.739256    -12.273771     12.757174   :       1.0000
                 2     3.012479      1.739256     12.273771     12.757174   :       1.0000
shell       2 of total       6 pairs       2
                 3    -4.767684     -2.752623    -12.273771     13.451885   :       1.0000
                 4    -4.767684     -2.752623     12.273771     13.451885   :       1.0000
shell       3 of total       6 pairs       4
                 5    -4.767684      6.231135    -12.273771     14.567200   :       1.0000
                 6    -4.767684      6.231135     12.273771     14.567200   :       1.0000
                 7     3.012479     -7.244502    -12.273771     14.567200   :       1.0000
                 8     3.012479     -7.244502     12.273771     14.567200   :       1.0000
shell       4 of total       6 pairs       4
                 9     3.012479     10.723014    -12.273771     16.574182   :       1.0000
                10     3.012479     10.723014     12.273771     16.574182   :       1.0000
                11    10.792642     -2.752623    -12.273771     16.574182   :       1.0000
                12    10.792642     -2.752623     12.273771     16.574182   :       1.0000
shell       5 of total       6 pairs       2
                13    10.792642      6.231135    -12.273771     17.491530   :       1.0000
                14    10.792642      6.231135     12.273771     17.491530   :       1.0000
shell       6 of total       6 pairs       4
                15   -12.547846      1.739256    -12.273771     17.638563   :       1.0000
                16   -12.547846      1.739256     12.273771     17.638563   :       1.0000
                17    -4.767684    -11.736381    -12.273771     17.638563   :       1.0000
                18    -4.767684    -11.736381     12.273771     17.638563   :       1.0000
center             site_B            number of pairs
    6 [O_5_2py]  15 O            14
               no        px            py            pz           |p|               weight
max shells:       5
shell       1 of total       5 pairs       2
                 1    -2.383842      1.376312    -12.273771     12.578648   :       1.0000
                 2    -2.383842      1.376312     12.273771     12.578648   :       1.0000
shell       2 of total       5 pairs       2
                 3     5.396321     -3.115567    -12.273771     13.764901   :       1.0000
                 4     5.396321     -3.115567     12.273771     13.764901   :       1.0000
shell       3 of total       5 pairs       4
                 5    -2.383842     -7.607446    -12.273771     14.635621   :       1.0000
                 6    -2.383842     -7.607446     12.273771     14.635621   :       1.0000
                 7     5.396321      5.868191    -12.273771     14.635621   :       1.0000
                 8     5.396321      5.868191     12.273771     14.635621   :       1.0000
shell       4 of total       5 pairs       4
                 9   -10.164004     -3.115567    -12.273771     16.237586   :       1.0000
                10   -10.164004     -3.115567     12.273771     16.237586   :       1.0000
                11    -2.383842     10.360070    -12.273771     16.237586   :       1.0000
                12    -2.383842     10.360070     12.273771     16.237586   :       1.0000
shell       5 of total       5 pairs       2
                13   -10.164004      5.868191    -12.273771     16.981994   :       1.0000
                14   -10.164004      5.868191     12.273771     16.981994   :       1.0000
center             site_B            number of pairs
    6 [O_5_2py]  16 O            12
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       1
                 1    -4.767684     -0.000000      0.000000      4.767684   :       1.0000
shell       2 of total       7 pairs       2
                 2     3.012479     -4.491879      0.000000      5.408512   :       1.0000
                 3     3.012479      4.491879      0.000000      5.408512   :       1.0000
shell       3 of total       7 pairs       2
                 4    -4.767684     -8.983758      0.000000     10.170483   :       1.0000
                 5    -4.767684      8.983758      0.000000     10.170483   :       1.0000
shell       4 of total       7 pairs       1
                 6    10.792642      0.000000      0.000000     10.792642   :       1.0000
shell       5 of total       7 pairs       2
                 7   -12.547846     -4.491879      0.000000     13.327619   :       1.0000
                 8   -12.547846      4.491879      0.000000     13.327619   :       1.0000
shell       6 of total       7 pairs       2
                 9     3.012479    -13.475637      0.000000     13.808252   :       1.0000
                10     3.012479     13.475637      0.000000     13.808252   :       1.0000
shell       7 of total       7 pairs       2
                11    10.792642     -8.983758      0.000000     14.042401   :       1.0000
                12    10.792642      8.983758      0.000000     14.042401   :       1.0000
center             site_B            number of pairs
    6 [O_5_2py]  17 O            19
               no        px            py            pz           |p|               weight
max shells:       4
shell       1 of total       4 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :       1.0000
shell       2 of total       4 pairs       6
                 2    -7.780163     -4.491879      0.000000      8.983758   :       1.0000
                 3    -7.780163      4.491879      0.000000      8.983758   :       1.0000
                 4     0.000000     -8.983758      0.000000      8.983758   :       1.0000
                 5     0.000000      8.983758      0.000000      8.983758   :       1.0000
                 6     7.780163     -4.491879      0.000000      8.983758   :       1.0000
                 7     7.780163      4.491879      0.000000      8.983758   :       1.0000
shell       3 of total       4 pairs       6
                 8   -15.560325     -0.000000      0.000000     15.560325   :       1.0000
                 9    -7.780163    -13.475637      0.000000     15.560325   :       1.0000
                10    -7.780163     13.475637      0.000000     15.560325   :       1.0000
                11     7.780163    -13.475637      0.000000     15.560325   :       1.0000
                12     7.780163     13.475637      0.000000     15.560325   :       1.0000
                13    15.560325      0.000000      0.000000     15.560325   :       1.0000
shell       4 of total       4 pairs       6
                14   -15.560325     -8.983758      0.000000     17.967516   :       1.0000
                15   -15.560325      8.983758      0.000000     17.967516   :       1.0000
                16     0.000000    -17.967516      0.000000     17.967516   :       1.0000
                17     0.000000     17.967516      0.000000     17.967516   :       1.0000
                18    15.560325     -8.983758      0.000000     17.967516   :       1.0000
                19    15.560325      8.983758      0.000000     17.967516   :       1.0000
center             site_B            number of pairs
    6 [O_5_2py]  18 O            12
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       1
                 1    -2.383842     -4.128935      0.000000      4.767684   :       1.0000
shell       2 of total       7 pairs       2
                 2    -2.383842      4.854823      0.000000      5.408512   :       1.0000
                 3     5.396321      0.362944      0.000000      5.408512   :       1.0000
shell       3 of total       7 pairs       2
                 4   -10.164004      0.362944      0.000000     10.170483   :       1.0000
                 5     5.396321     -8.620814      0.000000     10.170483   :       1.0000
shell       4 of total       7 pairs       1
                 6     5.396321      9.346702      0.000000     10.792642   :       1.0000
shell       5 of total       7 pairs       2
                 7   -10.164004     -8.620814      0.000000     13.327619   :       1.0000
                 8    -2.383842    -13.112693      0.000000     13.327619   :       1.0000
shell       6 of total       7 pairs       2
                 9   -10.164004      9.346702      0.000000     13.808252   :       1.0000
                10    13.176483     -4.128935      0.000000     13.808252   :       1.0000
shell       7 of total       7 pairs       2
                11    -2.383842     13.838581      0.000000     14.042401   :       1.0000
                12    13.176483      4.854823      0.000000     14.042401   :       1.0000
center             site_B            number of pairs
    6 [O_5_2py]  19 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593128      1.739106     -4.091257      5.146570   :       1.0000
shell       2 of total      14 pairs       1
                 2     5.187034     -2.752773     -4.091257      7.156918   :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.593128     -7.244652     -4.091257      8.714797   :       1.0000
shell       4 of total      14 pairs       1
                 4     5.187034      6.230985     -4.091257      9.081238   :       1.0000
shell       5 of total      14 pairs       1
                 5   -10.373291     -2.752773     -4.091257     11.485700   :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.593128     10.722864     -4.091257     11.766159   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373291      6.230985     -4.091257     12.773751   :       1.0000
shell       8 of total      14 pairs       1
                 8     5.187034    -11.736531     -4.091257     13.468106   :       1.0000
shell       9 of total      14 pairs       1
                 9    12.967197      1.739106     -4.091257     13.708066   :       1.0000
shell      10 of total      14 pairs       1
                10    12.967197     -7.244652     -4.091257     15.406868   :       1.0000
shell      11 of total      14 pairs       1
                11   -10.373291    -11.736531     -4.091257     16.189185   :       1.0000
shell      12 of total      14 pairs       1
                12     5.187034     15.214743     -4.091257     16.587107   :       1.0000
shell      13 of total      14 pairs       1
                13    -2.593128    -16.228410     -4.091257     16.935879   :       1.0000
shell      14 of total      14 pairs       1
                14    12.967197     10.722864     -4.091257     17.316651   :       1.0000
center             site_B            number of pairs
    6 [O_5_2py]  20 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.418832     -2.752773     -4.091257      4.948895   :       1.0000
shell       2 of total      14 pairs       1
                 2     0.418832      6.230985     -4.091257      7.465854   :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.361331      1.739106     -4.091257      8.599538   :       1.0000
shell       4 of total      14 pairs       1
                 4     8.198995      1.739106     -4.091257      9.326649   :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.361331     -7.244652     -4.091257     11.109120   :       1.0000
shell       6 of total      14 pairs       1
                 6     8.198995     -7.244652     -4.091257     11.681048   :       1.0000
shell       7 of total      14 pairs       1
                 7     0.418832    -11.736531     -4.091257     12.436236   :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.361331     10.722864     -4.091257     13.634786   :       1.0000
shell       9 of total      14 pairs       1
                 9     8.198995     10.722864     -4.091257     14.104670   :       1.0000
shell      10 of total      14 pairs       1
                10     0.418832     15.214743     -4.091257     15.760781   :       1.0000
shell      11 of total      14 pairs       1
                11   -15.141493     -2.752773     -4.091257     15.924226   :       1.0000
shell      12 of total      14 pairs       1
                12    15.979157     -2.752773     -4.091257     16.722728   :       1.0000
shell      13 of total      14 pairs       1
                13   -15.141493      6.230985     -4.091257     16.876859   :       1.0000
shell      14 of total      14 pairs       1
                14    15.979157      6.230985     -4.091257     17.632272   :       1.0000
center             site_B            number of pairs
    6 [O_5_2py]  21 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.802933      1.376611     -4.091257      5.146832   :       1.0000
shell       2 of total      14 pairs       1
                 2    -4.977229     -3.115268     -4.091257      7.156542   :       1.0000
shell       3 of total      14 pairs       1
                 3    -4.977229      5.868490     -4.091257      8.714951   :       1.0000
shell       4 of total      14 pairs       1
                 4     2.802933     -7.607147     -4.091257      9.080942   :       1.0000
shell       5 of total      14 pairs       1
                 5     2.802933     10.360369     -4.091257     11.486169   :       1.0000
shell       6 of total      14 pairs       1
                 6    10.583096     -3.115268     -4.091257     11.766274   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.583096      5.868490     -4.091257     12.774172   :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.757392      1.376611     -4.091257     13.467906   :       1.0000
shell       9 of total      14 pairs       1
                 9    -4.977229    -12.099026     -4.091257     13.707575   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.757392     -7.607147     -4.091257     15.406431   :       1.0000
shell      11 of total      14 pairs       1
                11    -4.977229     14.852248     -4.091257     16.189517   :       1.0000
shell      12 of total      14 pairs       1
                12    10.583096    -12.099026     -4.091257     16.586945   :       1.0000
shell      13 of total      14 pairs       1
                13   -12.757392     10.360369     -4.091257     16.935958   :       1.0000
shell      14 of total      14 pairs       1
                14     2.802933    -16.590905     -4.091257     17.316262   :       1.0000
center             site_B            number of pairs
    6 [O_5_2py]  22 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.419351     -0.000150      8.182514      8.193253   :       1.0000
shell       2 of total      14 pairs       1
                 2    -7.360812      4.491729      8.182514     11.887419   :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.360812     -4.492029      8.182514     11.887532   :       1.0000
shell       4 of total      14 pairs       1
                 4     0.419351      8.983608      8.182514     12.158726   :       1.0000
shell       5 of total      14 pairs       1
                 5     0.419351     -8.983908      8.182514     12.158947   :       1.0000
shell       6 of total      14 pairs       1
                 6     8.199513      4.491729      8.182514     12.424218   :       1.0000
shell       7 of total      14 pairs       1
                 7     8.199513     -4.492029      8.182514     12.424326   :       1.0000
shell       8 of total      14 pairs       1
                 8     0.419351     -0.000150    -16.365028     16.370400   :       1.0000
shell       9 of total      14 pairs       1
                 9   -15.140975     -0.000150      8.182514     17.210539   :       1.0000
shell      10 of total      14 pairs       1
                10    -7.360812     13.475487      8.182514     17.398961   :       1.0000
shell      11 of total      14 pairs       1
                11    -7.360812    -13.475787      8.182514     17.399193   :       1.0000
shell      12 of total      14 pairs       1
                12     8.199513     13.475487      8.182514     17.770040   :       1.0000
shell      13 of total      14 pairs       1
                13     8.199513    -13.475787      8.182514     17.770267   :       1.0000
shell      14 of total      14 pairs       1
                14    15.979676     -0.000150      8.182514     17.952816   :       1.0000
center             site_B            number of pairs
    6 [O_5_2py]  23 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     5.186516     -0.000150      8.182514      9.687801   :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.593647      4.491729      8.182514      9.687940   :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.593647     -4.492029      8.182514      9.688078   :       1.0000
shell       4 of total      15 pairs       1
                 4     5.186516      8.983608      8.182514     13.212066   :       1.0000
shell       5 of total      15 pairs       1
                 5     5.186516     -8.983908      8.182514     13.212270   :       1.0000
shell       6 of total      15 pairs       1
                 6   -10.373810     -0.000150      8.182514     13.212474   :       1.0000
shell       7 of total      15 pairs       1
                 7    12.966678      4.491729      8.182514     15.976981   :       1.0000
shell       8 of total      15 pairs       1
                 8    12.966678     -4.492029      8.182514     15.977065   :       1.0000
shell       9 of total      15 pairs       1
                 9    -2.593647     13.475487      8.182514     15.977149   :       1.0000
shell      10 of total      15 pairs       1
                10   -10.373810      8.983608      8.182514     15.977318   :       1.0000
shell      11 of total      15 pairs       1
                11    -2.593647    -13.475787      8.182514     15.977402   :       1.0000
shell      12 of total      15 pairs       1
                12   -10.373810     -8.983908      8.182514     15.977486   :       1.0000
shell      13 of total      15 pairs       1
                13     5.186516     -0.000150    -16.365028     17.167239   :       1.0000
shell      14 of total      15 pairs       1
                14    -2.593647      4.491729    -16.365028     17.167317   :       1.0000
shell      15 of total      15 pairs       1
                15    -2.593647     -4.492029    -16.365028     17.167396   :       1.0000
center             site_B            number of pairs
    6 [O_5_2py]  24 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.802933     -4.128636      8.182514      9.584133   :       1.0000
shell       2 of total      15 pairs       1
                 2    -4.977229      0.363243      8.182514      9.584273   :       1.0000
shell       3 of total      15 pairs       1
                 3     2.802933      4.855122      8.182514      9.918779   :       1.0000
shell       4 of total      15 pairs       1
                 4    -4.977229     -8.620515      8.182514     12.885636   :       1.0000
shell       5 of total      15 pairs       1
                 5    10.583096      0.363243      8.182514     13.382354   :       1.0000
shell       6 of total      15 pairs       1
                 6    -4.977229      9.347001      8.182514     13.382555   :       1.0000
shell       7 of total      15 pairs       1
                 7     2.802933    -13.112394      8.182514     15.708114   :       1.0000
shell       8 of total      15 pairs       1
                 8   -12.757392     -4.128636      8.182514     15.708285   :       1.0000
shell       9 of total      15 pairs       1
                 9    10.583096     -8.620515      8.182514     15.914419   :       1.0000
shell      10 of total      15 pairs       1
                10   -12.757392      4.855122      8.182514     15.914673   :       1.0000
shell      11 of total      15 pairs       1
                11    10.583096      9.347001      8.182514     16.319372   :       1.0000
shell      12 of total      15 pairs       1
                12     2.802933     13.838880      8.182514     16.319454   :       1.0000
shell      13 of total      15 pairs       1
                13     2.802933     -4.128636    -16.365028     17.108951   :       1.0000
shell      14 of total      15 pairs       1
                14    -4.977229      0.363243    -16.365028     17.109030   :       1.0000
shell      15 of total      15 pairs       1
                15     2.802933      4.855122    -16.365028     17.298636   :       1.0000
center             site_B            number of pairs
    6 [O_5_2py]  25 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593128      1.739405      4.091257      5.146672   :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.187034     -2.752474      4.091257      7.156803   :       1.0000
shell       3 of total      14 pairs       1
                 3     2.593128     -7.244353      4.091257      8.714548   :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.187034      6.231284      4.091257      9.081443   :       1.0000
shell       5 of total      14 pairs       1
                 5    10.373291     -2.752474      4.091257     11.485628   :       1.0000
shell       6 of total      14 pairs       1
                 6     2.593128     10.723163      4.091257     11.766432   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373291      6.231284      4.091257     12.773897   :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.187034    -11.736232      4.091257     13.467845   :       1.0000
shell       9 of total      14 pairs       1
                 9   -12.967197      1.739405      4.091257     13.708104   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.967197     -7.244353      4.091257     15.406727   :       1.0000
shell      11 of total      14 pairs       1
                11    10.373291    -11.736232      4.091257     16.188968   :       1.0000
shell      12 of total      14 pairs       1
                12    -5.187034     15.215042      4.091257     16.587381   :       1.0000
shell      13 of total      14 pairs       1
                13     2.593128    -16.228111      4.091257     16.935592   :       1.0000
shell      14 of total      14 pairs       1
                14   -12.967197     10.723163      4.091257     17.316836   :       1.0000
center             site_B            number of pairs
    6 [O_5_2py]  26 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.174037      1.739405      4.091257      4.948773   :       1.0000
shell       2 of total      14 pairs       1
                 2     5.606126     -2.752474      4.091257      7.466133   :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.174037     -7.244353      4.091257      8.599155   :       1.0000
shell       4 of total      14 pairs       1
                 4     5.606126      6.231284      4.091257      9.327161   :       1.0000
shell       5 of total      14 pairs       1
                 5    -9.954199     -2.752474      4.091257     11.108581   :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.174037     10.723163      4.091257     11.681226   :       1.0000
shell       7 of total      14 pairs       1
                 7    -9.954199      6.231284      4.091257     12.435971   :       1.0000
shell       8 of total      14 pairs       1
                 8     5.606126    -11.736232      4.091257     13.634741   :       1.0000
shell       9 of total      14 pairs       1
                 9    13.386289      1.739405      4.091257     14.105199   :       1.0000
shell      10 of total      14 pairs       1
                10    13.386289     -7.244353      4.091257     15.761083   :       1.0000
shell      11 of total      14 pairs       1
                11    -9.954199    -11.736232      4.091257     15.923681   :       1.0000
shell      12 of total      14 pairs       1
                12     5.606126     15.215042      4.091257     16.723174   :       1.0000
shell      13 of total      14 pairs       1
                13    -2.174037    -16.228111      4.091257     16.876504   :       1.0000
shell      14 of total      14 pairs       1
                14    13.386289     10.723163      4.091257     17.632848   :       1.0000
center             site_B            number of pairs
    6 [O_5_2py]  27 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209546     -3.115867      4.091257      5.146933   :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209546      5.867891      4.091257      7.156427   :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570617      1.376012      4.091257      8.714702   :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989708      1.376012      4.091257      9.081147   :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570617     -7.607746      4.091257     11.486097   :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989708     -7.607746      4.091257     11.766547   :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209546    -12.099625      4.091257     12.774318   :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.570617     10.359770      4.091257     13.467645   :       1.0000
shell       9 of total      14 pairs       1
                 9     7.989708     10.359770      4.091257     13.707613   :       1.0000
shell      10 of total      14 pairs       1
                10     0.209546     14.851649      4.091257     15.406290   :       1.0000
shell      11 of total      14 pairs       1
                11   -15.350780     -3.115867      4.091257     16.189300   :       1.0000
shell      12 of total      14 pairs       1
                12    15.769871     -3.115867      4.091257     16.587219   :       1.0000
shell      13 of total      14 pairs       1
                13   -15.350780      5.867891      4.091257     16.935671   :       1.0000
shell      14 of total      14 pairs       1
                14    15.769871      5.867891      4.091257     17.316448   :       1.0000
center             site_B            number of pairs
    6 [O_5_2py]  28 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.174555     -4.491729     -8.182514      9.584251   :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.174555      4.492029     -8.182514      9.584391   :       1.0000
shell       3 of total      15 pairs       1
                 3     5.605607      0.000150     -8.182514      9.918486   :       1.0000
shell       4 of total      15 pairs       1
                 4    -9.954718      0.000150     -8.182514     12.886037   :       1.0000
shell       5 of total      15 pairs       1
                 5     5.605607     -8.983608     -8.182514     13.382137   :       1.0000
shell       6 of total      15 pairs       1
                 6     5.605607      8.983908     -8.182514     13.382338   :       1.0000
shell       7 of total      15 pairs       1
                 7    -9.954718     -8.983608     -8.182514     15.708443   :       1.0000
shell       8 of total      15 pairs       1
                 8    -9.954718      8.983908     -8.182514     15.708614   :       1.0000
shell       9 of total      15 pairs       1
                 9    -2.174555    -13.475487     -8.182514     15.914490   :       1.0000
shell      10 of total      15 pairs       1
                10    -2.174555     13.475787     -8.182514     15.914743   :       1.0000
shell      11 of total      15 pairs       1
                11    13.385770     -4.491729     -8.182514     16.318946   :       1.0000
shell      12 of total      15 pairs       1
                12    13.385770      4.492029     -8.182514     16.319029   :       1.0000
shell      13 of total      15 pairs       1
                13    -2.174555     -4.491729     16.365028     17.109017   :       1.0000
shell      14 of total      15 pairs       1
                14    -2.174555      4.492029     16.365028     17.109096   :       1.0000
shell      15 of total      15 pairs       1
                15     5.605607      0.000150     16.365028     17.298468   :       1.0000
center             site_B            number of pairs
    6 [O_5_2py]  29 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -5.186516      0.000150     -8.182514      9.687801   :       1.0000
shell       2 of total      15 pairs       1
                 2     2.593647     -4.491729     -8.182514      9.687940   :       1.0000
shell       3 of total      15 pairs       1
                 3     2.593647      4.492029     -8.182514      9.688078   :       1.0000
shell       4 of total      15 pairs       1
                 4    -5.186516     -8.983608     -8.182514     13.212066   :       1.0000
shell       5 of total      15 pairs       1
                 5    -5.186516      8.983908     -8.182514     13.212270   :       1.0000
shell       6 of total      15 pairs       1
                 6    10.373810      0.000150     -8.182514     13.212474   :       1.0000
shell       7 of total      15 pairs       1
                 7   -12.966678     -4.491729     -8.182514     15.976981   :       1.0000
shell       8 of total      15 pairs       1
                 8   -12.966678      4.492029     -8.182514     15.977065   :       1.0000
shell       9 of total      15 pairs       1
                 9     2.593647    -13.475487     -8.182514     15.977149   :       1.0000
shell      10 of total      15 pairs       1
                10    10.373810     -8.983608     -8.182514     15.977318   :       1.0000
shell      11 of total      15 pairs       1
                11     2.593647     13.475787     -8.182514     15.977402   :       1.0000
shell      12 of total      15 pairs       1
                12    10.373810      8.983908     -8.182514     15.977486   :       1.0000
shell      13 of total      15 pairs       1
                13    -5.186516      0.000150     16.365028     17.167239   :       1.0000
shell      14 of total      15 pairs       1
                14     2.593647     -4.491729     16.365028     17.167317   :       1.0000
shell      15 of total      15 pairs       1
                15     2.593647      4.492029     16.365028     17.167396   :       1.0000
center             site_B            number of pairs
    6 [O_5_2py]  30 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209546      0.362644     -8.182514      8.193226   :       1.0000
shell       2 of total      14 pairs       1
                 2    -7.570617     -4.129235     -8.182514     11.887740   :       1.0000
shell       3 of total      14 pairs       1
                 3     0.209546     -8.621114     -8.182514     11.887853   :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.570617      4.854523     -8.182514     12.158708   :       1.0000
shell       5 of total      14 pairs       1
                 5     7.989708     -4.129235     -8.182514     12.158929   :       1.0000
shell       6 of total      14 pairs       1
                 6     0.209546      9.346402     -8.182514     12.423876   :       1.0000
shell       7 of total      14 pairs       1
                 7     7.989708      4.854523     -8.182514     12.423984   :       1.0000
shell       8 of total      14 pairs       1
                 8     0.209546      0.362644     16.365028     16.370387   :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.570617    -13.112993     -8.182514     17.210995   :       1.0000
shell      10 of total      14 pairs       1
                10   -15.350780      0.362644     -8.182514     17.399180   :       1.0000
shell      11 of total      14 pairs       1
                11     7.989708    -13.112993     -8.182514     17.399412   :       1.0000
shell      12 of total      14 pairs       1
                12    -7.570617     13.838281     -8.182514     17.769800   :       1.0000
shell      13 of total      14 pairs       1
                13    15.769871      0.362644     -8.182514     17.770028   :       1.0000
shell      14 of total      14 pairs       1
                14     7.989708     13.838281     -8.182514     17.952354   :       1.0000
center             site_B            number of pairs
    7 [O_6_2py]   1 Al           13
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     0.000000      2.752623     -9.763049     10.143671   :       1.0000
shell       2 of total       9 pairs       1
                 2     0.000000     -6.231135     -9.763049     11.582062   :       1.0000
shell       3 of total       9 pairs       2
                 3    -7.780163     -1.739256     -9.763049     12.604486   :       1.0000
                 4     7.780163     -1.739256     -9.763049     12.604486   :       1.0000
shell       4 of total       9 pairs       2
                 5    -7.780163      7.244502     -9.763049     14.433671   :       1.0000
                 6     7.780163      7.244502     -9.763049     14.433671   :       1.0000
shell       5 of total       9 pairs       1
                 7     0.000000      2.752623     14.784494     15.038557   :       1.0000
shell       6 of total       9 pairs       1
                 8     0.000000     11.736381     -9.763049     15.266295   :       1.0000
shell       7 of total       9 pairs       1
                 9     0.000000     -6.231135     14.784494     16.043949   :       1.0000
shell       8 of total       9 pairs       2
                10    -7.780163    -10.723014     -9.763049     16.456946   :       1.0000
                11     7.780163    -10.723014     -9.763049     16.456946   :       1.0000
shell       9 of total       9 pairs       2
                12    -7.780163     -1.739256     14.784494     16.796940   :       1.0000
                13     7.780163     -1.739256     14.784494     16.796940   :       1.0000
center             site_B            number of pairs
    7 [O_6_2py]   2 Al           14
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     0.000000      2.752623     -2.510723      3.725676   :       1.0000
shell       2 of total       9 pairs       1
                 2     0.000000     -6.231135     -2.510723      6.717944   :       1.0000
shell       3 of total       9 pairs       2
                 3    -7.780163     -1.739256     -2.510723      8.358210   :       1.0000
                 4     7.780163     -1.739256     -2.510723      8.358210   :       1.0000
shell       4 of total       9 pairs       2
                 5    -7.780163      7.244502     -2.510723     10.923254   :       1.0000
                 6     7.780163      7.244502     -2.510723     10.923254   :       1.0000
shell       5 of total       9 pairs       1
                 7     0.000000     11.736381     -2.510723     12.001932   :       1.0000
shell       6 of total       9 pairs       2
                 8    -7.780163    -10.723014     -2.510723     13.483979   :       1.0000
                 9     7.780163    -10.723014     -2.510723     13.483979   :       1.0000
shell       7 of total       9 pairs       1
                10     0.000000    -15.214893     -2.510723     15.420658   :       1.0000
shell       8 of total       9 pairs       2
                11   -15.560325      2.752623     -2.510723     16.000137   :       1.0000
                12    15.560325      2.752623     -2.510723     16.000137   :       1.0000
shell       9 of total       9 pairs       2
                13   -15.560325     -6.231135     -2.510723     16.948584   :       1.0000
                14    15.560325     -6.231135     -2.510723     16.948584   :       1.0000
center             site_B            number of pairs
    7 [O_6_2py]   3 Cr           13
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     0.000000      2.752623      9.763049     10.143671   :       1.0000
shell       2 of total       9 pairs       1
                 2     0.000000     -6.231135      9.763049     11.582062   :       1.0000
shell       3 of total       9 pairs       2
                 3    -7.780163     -1.739256      9.763049     12.604486   :       1.0000
                 4     7.780163     -1.739256      9.763049     12.604486   :       1.0000
shell       4 of total       9 pairs       2
                 5    -7.780163      7.244502      9.763049     14.433671   :       1.0000
                 6     7.780163      7.244502      9.763049     14.433671   :       1.0000
shell       5 of total       9 pairs       1
                 7     0.000000      2.752623    -14.784494     15.038557   :       1.0000
shell       6 of total       9 pairs       1
                 8     0.000000     11.736381      9.763049     15.266295   :       1.0000
shell       7 of total       9 pairs       1
                 9     0.000000     -6.231135    -14.784494     16.043949   :       1.0000
shell       8 of total       9 pairs       2
                10    -7.780163    -10.723014      9.763049     16.456946   :       1.0000
                11     7.780163    -10.723014      9.763049     16.456946   :       1.0000
shell       9 of total       9 pairs       2
                12    -7.780163     -1.739256    -14.784494     16.796940   :       1.0000
                13     7.780163     -1.739256    -14.784494     16.796940   :       1.0000
center             site_B            number of pairs
    7 [O_6_2py]   4 Al           14
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     0.000000      2.752623      2.510723      3.725676   :       1.0000
shell       2 of total       9 pairs       1
                 2     0.000000     -6.231135      2.510723      6.717944   :       1.0000
shell       3 of total       9 pairs       2
                 3    -7.780163     -1.739256      2.510723      8.358210   :       1.0000
                 4     7.780163     -1.739256      2.510723      8.358210   :       1.0000
shell       4 of total       9 pairs       2
                 5    -7.780163      7.244502      2.510723     10.923254   :       1.0000
                 6     7.780163      7.244502      2.510723     10.923254   :       1.0000
shell       5 of total       9 pairs       1
                 7     0.000000     11.736381      2.510723     12.001932   :       1.0000
shell       6 of total       9 pairs       2
                 8    -7.780163    -10.723014      2.510723     13.483979   :       1.0000
                 9     7.780163    -10.723014      2.510723     13.483979   :       1.0000
shell       7 of total       9 pairs       1
                10     0.000000    -15.214893      2.510723     15.420658   :       1.0000
shell       8 of total       9 pairs       2
                11   -15.560325      2.752623      2.510723     16.000137   :       1.0000
                12    15.560325      2.752623      2.510723     16.000137   :       1.0000
shell       9 of total       9 pairs       2
                13   -15.560325     -6.231135      2.510723     16.948584   :       1.0000
                14    15.560325     -6.231135      2.510723     16.948584   :       1.0000
center             site_B            number of pairs
    7 [O_6_2py]   5 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593388     -1.739256     -1.580616      3.499860   :       1.0000
shell       2 of total      14 pairs       1
                 2     5.186775      2.752623     -1.580616      6.080947   :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.593388      7.244502     -1.580616      7.855369   :       1.0000
shell       4 of total      14 pairs       1
                 4     5.186775     -6.231135     -1.580616      8.260026   :       1.0000
shell       5 of total      14 pairs       1
                 5   -10.373550      2.752623     -1.580616     10.848310   :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.593388    -10.723014     -1.580616     11.144821   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373550     -6.231135     -1.580616     12.203931   :       1.0000
shell       8 of total      14 pairs       1
                 8     5.186775     11.736381     -1.580616     12.928404   :       1.0000
shell       9 of total      14 pairs       1
                 9    12.966938     -1.739256     -1.580616     13.178195   :       1.0000
shell      10 of total      14 pairs       1
                10    12.966938      7.244502     -1.580616     14.937290   :       1.0000
shell      11 of total      14 pairs       1
                11   -10.373550     11.736381     -1.580616     15.743301   :       1.0000
shell      12 of total      14 pairs       1
                12     5.186775    -15.214893     -1.580616     16.152212   :       1.0000
shell      13 of total      14 pairs       1
                13    -2.593388     16.228260     -1.580616     16.510010   :       1.0000
shell      14 of total      14 pairs       1
                14    12.966938    -10.723014     -1.580616     16.900380   :       1.0000
center             site_B            number of pairs
    7 [O_6_2py]   6 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593388     -1.739256      5.671710      6.474485   :       1.0000
shell       2 of total      14 pairs       1
                 2     5.186775      2.752623      5.671710      8.163814   :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.593388      7.244502      5.671710      9.559119   :       1.0000
shell       4 of total      14 pairs       1
                 4     5.186775     -6.231135      5.671710      9.894340   :       1.0000
shell       5 of total      14 pairs       1
                 5   -10.373550      2.752623      5.671710     12.139018   :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.593388    -10.723014      5.671710     12.404716   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373550     -6.231135      5.671710     13.364351   :       1.0000
shell       8 of total      14 pairs       1
                 8     5.186775     11.736381      5.671710     14.029026   :       1.0000
shell       9 of total      14 pairs       1
                 9    12.966938     -1.739256      5.671710     14.259550   :       1.0000
shell      10 of total      14 pairs       1
                10    12.966938      7.244502      5.671710     15.899452   :       1.0000
shell      11 of total      14 pairs       1
                11   -10.373550     11.736381      5.671710     16.658976   :       1.0000
shell      12 of total      14 pairs       1
                12     5.186775    -15.214893      5.671710     17.045934   :       1.0000
shell      13 of total      14 pairs       1
                13    -2.593388     16.228260      5.671710     17.385350   :       1.0000
shell      14 of total      14 pairs       1
                14    12.966938    -10.723014      5.671710     17.756486   :       1.0000
center             site_B            number of pairs
    7 [O_6_2py]   7 Al           13
               no        px            py            pz           |p|               weight
max shells:      13
shell       1 of total      13 pairs       1
                 1    -2.593388     -1.739256     -6.602062      7.303279   :       1.0000
shell       2 of total      13 pairs       1
                 2     5.186775      2.752623     -6.602062      8.835541   :       1.0000
shell       3 of total      13 pairs       1
                 3    -2.593388      7.244502     -6.602062     10.138821   :       1.0000
shell       4 of total      13 pairs       1
                 4     5.186775     -6.231135     -6.602062     10.455472   :       1.0000
shell       5 of total      13 pairs       1
                 5   -10.373550      2.752623     -6.602062     12.600583   :       1.0000
shell       6 of total      13 pairs       1
                 6    -2.593388    -10.723014     -6.602062     12.856745   :       1.0000
shell       7 of total      13 pairs       1
                 7   -10.373550     -6.231135     -6.602062     13.784948   :       1.0000
shell       8 of total      13 pairs       1
                 8     5.186775     11.736381     -6.602062     14.430263   :       1.0000
shell       9 of total      13 pairs       1
                 9    12.966938     -1.739256     -6.602062     14.654477   :       1.0000
shell      10 of total      13 pairs       1
                10    12.966938      7.244502     -6.602062     16.254584   :       1.0000
shell      11 of total      13 pairs       1
                11   -10.373550     11.736381     -6.602062     16.998247   :       1.0000
shell      12 of total      13 pairs       1
                12     5.186775    -15.214893     -6.602062     17.377653   :       1.0000
shell      13 of total      13 pairs       1
                13    -2.593388     16.228260     -6.602062     17.710712   :       1.0000
center             site_B            number of pairs
    7 [O_6_2py]   8 Al           15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.593388     -1.739256     10.693155     11.139759   :       1.0000
shell       2 of total      15 pairs       1
                 2     5.186775      2.752623     10.693155     12.199309   :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.593388      7.244502     10.693155     13.173915   :       1.0000
shell       4 of total      15 pairs       1
                 4     5.186775     -6.231135     10.693155     13.419137   :       1.0000
shell       5 of total      15 pairs       1
                 5    -2.593388     -1.739256    -13.854387     14.201927   :       1.0000
shell       6 of total      15 pairs       1
                 6     5.186775      2.752623    -13.854387     15.047379   :       1.0000
shell       7 of total      15 pairs       1
                 7   -10.373550      2.752623     10.693155     15.150282   :       1.0000
shell       8 of total      15 pairs       1
                 8    -2.593388    -10.723014     10.693155     15.363992   :       1.0000
shell       9 of total      15 pairs       1
                 9    -2.593388      7.244502    -13.854387     15.847792   :       1.0000
shell      10 of total      15 pairs       1
                10     5.186775     -6.231135    -13.854387     16.052219   :       1.0000
shell      11 of total      15 pairs       1
                11   -10.373550     -6.231135     10.693155     16.148720   :       1.0000
shell      12 of total      15 pairs       1
                12     5.186775     11.736381     10.693155     16.702959   :       1.0000
shell      13 of total      15 pairs       1
                13    12.966938     -1.739256     10.693155     16.897043   :       1.0000
shell      14 of total      15 pairs       1
                14   -10.373550      2.752623    -13.854387     17.525168   :       1.0000
shell      15 of total      15 pairs       1
                15    -2.593388    -10.723014    -13.854387     17.710244   :       1.0000
center             site_B            number of pairs
    7 [O_6_2py]   9 Al           13
               no        px            py            pz           |p|               weight
max shells:      13
shell       1 of total      13 pairs       1
                 1     2.593388     -1.739256      6.602062      7.303279   :       1.0000
shell       2 of total      13 pairs       1
                 2    -5.186775      2.752623      6.602062      8.835541   :       1.0000
shell       3 of total      13 pairs       1
                 3     2.593388      7.244502      6.602062     10.138821   :       1.0000
shell       4 of total      13 pairs       1
                 4    -5.186775     -6.231135      6.602062     10.455472   :       1.0000
shell       5 of total      13 pairs       1
                 5    10.373550      2.752623      6.602062     12.600583   :       1.0000
shell       6 of total      13 pairs       1
                 6     2.593388    -10.723014      6.602062     12.856745   :       1.0000
shell       7 of total      13 pairs       1
                 7    10.373550     -6.231135      6.602062     13.784948   :       1.0000
shell       8 of total      13 pairs       1
                 8    -5.186775     11.736381      6.602062     14.430263   :       1.0000
shell       9 of total      13 pairs       1
                 9   -12.966938     -1.739256      6.602062     14.654477   :       1.0000
shell      10 of total      13 pairs       1
                10   -12.966938      7.244502      6.602062     16.254584   :       1.0000
shell      11 of total      13 pairs       1
                11    10.373550     11.736381      6.602062     16.998247   :       1.0000
shell      12 of total      13 pairs       1
                12    -5.186775    -15.214893      6.602062     17.377653   :       1.0000
shell      13 of total      13 pairs       1
                13     2.593388     16.228260      6.602062     17.710712   :       1.0000
center             site_B            number of pairs
    7 [O_6_2py]  10 Al           15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.593388     -1.739256    -10.693155     11.139759   :       1.0000
shell       2 of total      15 pairs       1
                 2    -5.186775      2.752623    -10.693155     12.199309   :       1.0000
shell       3 of total      15 pairs       1
                 3     2.593388      7.244502    -10.693155     13.173915   :       1.0000
shell       4 of total      15 pairs       1
                 4    -5.186775     -6.231135    -10.693155     13.419137   :       1.0000
shell       5 of total      15 pairs       1
                 5     2.593388     -1.739256     13.854387     14.201927   :       1.0000
shell       6 of total      15 pairs       1
                 6    -5.186775      2.752623     13.854387     15.047379   :       1.0000
shell       7 of total      15 pairs       1
                 7    10.373550      2.752623    -10.693155     15.150282   :       1.0000
shell       8 of total      15 pairs       1
                 8     2.593388    -10.723014    -10.693155     15.363992   :       1.0000
shell       9 of total      15 pairs       1
                 9     2.593388      7.244502     13.854387     15.847792   :       1.0000
shell      10 of total      15 pairs       1
                10    -5.186775     -6.231135     13.854387     16.052219   :       1.0000
shell      11 of total      15 pairs       1
                11    10.373550     -6.231135    -10.693155     16.148720   :       1.0000
shell      12 of total      15 pairs       1
                12    -5.186775     11.736381    -10.693155     16.702959   :       1.0000
shell      13 of total      15 pairs       1
                13   -12.966938     -1.739256    -10.693155     16.897043   :       1.0000
shell      14 of total      15 pairs       1
                14    10.373550      2.752623     13.854387     17.525168   :       1.0000
shell      15 of total      15 pairs       1
                15     2.593388    -10.723014     13.854387     17.710244   :       1.0000
center             site_B            number of pairs
    7 [O_6_2py]  11 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593388     -1.739256      1.580616      3.499860   :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.186775      2.752623      1.580616      6.080947   :       1.0000
shell       3 of total      14 pairs       1
                 3     2.593388      7.244502      1.580616      7.855369   :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.186775     -6.231135      1.580616      8.260026   :       1.0000
shell       5 of total      14 pairs       1
                 5    10.373550      2.752623      1.580616     10.848310   :       1.0000
shell       6 of total      14 pairs       1
                 6     2.593388    -10.723014      1.580616     11.144821   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373550     -6.231135      1.580616     12.203931   :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.186775     11.736381      1.580616     12.928404   :       1.0000
shell       9 of total      14 pairs       1
                 9   -12.966938     -1.739256      1.580616     13.178195   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.966938      7.244502      1.580616     14.937290   :       1.0000
shell      11 of total      14 pairs       1
                11    10.373550     11.736381      1.580616     15.743301   :       1.0000
shell      12 of total      14 pairs       1
                12    -5.186775    -15.214893      1.580616     16.152212   :       1.0000
shell      13 of total      14 pairs       1
                13     2.593388     16.228260      1.580616     16.510010   :       1.0000
shell      14 of total      14 pairs       1
                14   -12.966938    -10.723014      1.580616     16.900380   :       1.0000
center             site_B            number of pairs
    7 [O_6_2py]  12 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593388     -1.739256     -5.671710      6.474485   :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.186775      2.752623     -5.671710      8.163814   :       1.0000
shell       3 of total      14 pairs       1
                 3     2.593388      7.244502     -5.671710      9.559119   :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.186775     -6.231135     -5.671710      9.894340   :       1.0000
shell       5 of total      14 pairs       1
                 5    10.373550      2.752623     -5.671710     12.139018   :       1.0000
shell       6 of total      14 pairs       1
                 6     2.593388    -10.723014     -5.671710     12.404716   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373550     -6.231135     -5.671710     13.364351   :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.186775     11.736381     -5.671710     14.029026   :       1.0000
shell       9 of total      14 pairs       1
                 9   -12.966938     -1.739256     -5.671710     14.259550   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.966938      7.244502     -5.671710     15.899452   :       1.0000
shell      11 of total      14 pairs       1
                11    10.373550     11.736381     -5.671710     16.658976   :       1.0000
shell      12 of total      14 pairs       1
                12    -5.186775    -15.214893     -5.671710     17.045934   :       1.0000
shell      13 of total      14 pairs       1
                13     2.593388     16.228260     -5.671710     17.385350   :       1.0000
shell      14 of total      14 pairs       1
                14   -12.966938    -10.723014     -5.671710     17.756486   :       1.0000
center             site_B            number of pairs
    7 [O_6_2py]  13 O            14
               no        px            py            pz           |p|               weight
max shells:       5
shell       1 of total       5 pairs       2
                 1     2.383842      1.376312    -12.273771     12.578648   :       1.0000
                 2     2.383842      1.376312     12.273771     12.578648   :       1.0000
shell       2 of total       5 pairs       2
                 3    -5.396321     -3.115567    -12.273771     13.764901   :       1.0000
                 4    -5.396321     -3.115567     12.273771     13.764901   :       1.0000
shell       3 of total       5 pairs       4
                 5    -5.396321      5.868191    -12.273771     14.635621   :       1.0000
                 6    -5.396321      5.868191     12.273771     14.635621   :       1.0000
                 7     2.383842     -7.607446    -12.273771     14.635621   :       1.0000
                 8     2.383842     -7.607446     12.273771     14.635621   :       1.0000
shell       4 of total       5 pairs       4
                 9     2.383842     10.360070    -12.273771     16.237586   :       1.0000
                10     2.383842     10.360070     12.273771     16.237586   :       1.0000
                11    10.164004     -3.115567    -12.273771     16.237586   :       1.0000
                12    10.164004     -3.115567     12.273771     16.237586   :       1.0000
shell       5 of total       5 pairs       2
                13    10.164004      5.868191    -12.273771     16.981994   :       1.0000
                14    10.164004      5.868191     12.273771     16.981994   :       1.0000
center             site_B            number of pairs
    7 [O_6_2py]  14 O            14
               no        px            py            pz           |p|               weight
max shells:       5
shell       1 of total       5 pairs       2
                 1    -2.383842      1.376312    -12.273771     12.578648   :       1.0000
                 2    -2.383842      1.376312     12.273771     12.578648   :       1.0000
shell       2 of total       5 pairs       2
                 3     5.396321     -3.115567    -12.273771     13.764901   :       1.0000
                 4     5.396321     -3.115567     12.273771     13.764901   :       1.0000
shell       3 of total       5 pairs       4
                 5    -2.383842     -7.607446    -12.273771     14.635621   :       1.0000
                 6    -2.383842     -7.607446     12.273771     14.635621   :       1.0000
                 7     5.396321      5.868191    -12.273771     14.635621   :       1.0000
                 8     5.396321      5.868191     12.273771     14.635621   :       1.0000
shell       4 of total       5 pairs       4
                 9   -10.164004     -3.115567    -12.273771     16.237586   :       1.0000
                10   -10.164004     -3.115567     12.273771     16.237586   :       1.0000
                11    -2.383842     10.360070    -12.273771     16.237586   :       1.0000
                12    -2.383842     10.360070     12.273771     16.237586   :       1.0000
shell       5 of total       5 pairs       2
                13   -10.164004      5.868191    -12.273771     16.981994   :       1.0000
                14   -10.164004      5.868191     12.273771     16.981994   :       1.0000
center             site_B            number of pairs
    7 [O_6_2py]  15 O            18
               no        px            py            pz           |p|               weight
max shells:       6
shell       1 of total       6 pairs       2
                 1     0.000000     -3.478511    -12.273771     12.757174   :       1.0000
                 2     0.000000     -3.478511     12.273771     12.757174   :       1.0000
shell       2 of total       6 pairs       2
                 3     0.000000      5.505247    -12.273771     13.451885   :       1.0000
                 4     0.000000      5.505247     12.273771     13.451885   :       1.0000
shell       3 of total       6 pairs       4
                 5    -7.780163      1.013368    -12.273771     14.567200   :       1.0000
                 6    -7.780163      1.013368     12.273771     14.567200   :       1.0000
                 7     7.780163      1.013368    -12.273771     14.567200   :       1.0000
                 8     7.780163      1.013368     12.273771     14.567200   :       1.0000
shell       4 of total       6 pairs       4
                 9    -7.780163     -7.970390    -12.273771     16.574182   :       1.0000
                10    -7.780163     -7.970390     12.273771     16.574182   :       1.0000
                11     7.780163     -7.970390    -12.273771     16.574182   :       1.0000
                12     7.780163     -7.970390     12.273771     16.574182   :       1.0000
shell       5 of total       6 pairs       2
                13     0.000000    -12.462269    -12.273771     17.491530   :       1.0000
                14     0.000000    -12.462269     12.273771     17.491530   :       1.0000
shell       6 of total       6 pairs       4
                15    -7.780163      9.997126    -12.273771     17.638563   :       1.0000
                16    -7.780163      9.997126     12.273771     17.638563   :       1.0000
                17     7.780163      9.997126    -12.273771     17.638563   :       1.0000
                18     7.780163      9.997126     12.273771     17.638563   :       1.0000
center             site_B            number of pairs
    7 [O_6_2py]  16 O            12
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       1
                 1    -2.383842      4.128935      0.000000      4.767684   :       1.0000
shell       2 of total       7 pairs       2
                 2    -2.383842     -4.854823      0.000000      5.408512   :       1.0000
                 3     5.396321     -0.362944      0.000000      5.408512   :       1.0000
shell       3 of total       7 pairs       2
                 4   -10.164004     -0.362944      0.000000     10.170483   :       1.0000
                 5     5.396321      8.620814      0.000000     10.170483   :       1.0000
shell       4 of total       7 pairs       1
                 6     5.396321     -9.346702      0.000000     10.792642   :       1.0000
shell       5 of total       7 pairs       2
                 7   -10.164004      8.620814      0.000000     13.327619   :       1.0000
                 8    -2.383842     13.112693      0.000000     13.327619   :       1.0000
shell       6 of total       7 pairs       2
                 9   -10.164004     -9.346702      0.000000     13.808252   :       1.0000
                10    13.176483      4.128935      0.000000     13.808252   :       1.0000
shell       7 of total       7 pairs       2
                11    -2.383842    -13.838581      0.000000     14.042401   :       1.0000
                12    13.176483     -4.854823      0.000000     14.042401   :       1.0000
center             site_B            number of pairs
    7 [O_6_2py]  17 O            12
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     2.383842      4.128935      0.000000      4.767684   :       1.0000
shell       2 of total       7 pairs       2
                 2    -5.396321     -0.362944      0.000000      5.408512   :       1.0000
                 3     2.383842     -4.854823      0.000000      5.408512   :       1.0000
shell       3 of total       7 pairs       2
                 4    -5.396321      8.620814      0.000000     10.170483   :       1.0000
                 5    10.164004     -0.362944      0.000000     10.170483   :       1.0000
shell       4 of total       7 pairs       1
                 6    -5.396321     -9.346702      0.000000     10.792642   :       1.0000
shell       5 of total       7 pairs       2
                 7     2.383842     13.112693      0.000000     13.327619   :       1.0000
                 8    10.164004      8.620814      0.000000     13.327619   :       1.0000
shell       6 of total       7 pairs       2
                 9   -13.176483      4.128935      0.000000     13.808252   :       1.0000
                10    10.164004     -9.346702      0.000000     13.808252   :       1.0000
shell       7 of total       7 pairs       2
                11   -13.176483     -4.854823      0.000000     14.042401   :       1.0000
                12     2.383842    -13.838581      0.000000     14.042401   :       1.0000
center             site_B            number of pairs
    7 [O_6_2py]  18 O            19
               no        px            py            pz           |p|               weight
max shells:       4
shell       1 of total       4 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :       1.0000
shell       2 of total       4 pairs       6
                 2    -7.780163     -4.491879      0.000000      8.983758   :       1.0000
                 3    -7.780163      4.491879      0.000000      8.983758   :       1.0000
                 4     0.000000     -8.983758      0.000000      8.983758   :       1.0000
                 5     0.000000      8.983758      0.000000      8.983758   :       1.0000
                 6     7.780163     -4.491879      0.000000      8.983758   :       1.0000
                 7     7.780163      4.491879      0.000000      8.983758   :       1.0000
shell       3 of total       4 pairs       6
                 8   -15.560325     -0.000000      0.000000     15.560325   :       1.0000
                 9    -7.780163    -13.475637      0.000000     15.560325   :       1.0000
                10    -7.780163     13.475637      0.000000     15.560325   :       1.0000
                11     7.780163    -13.475637      0.000000     15.560325   :       1.0000
                12     7.780163     13.475637      0.000000     15.560325   :       1.0000
                13    15.560325      0.000000      0.000000     15.560325   :       1.0000
shell       4 of total       4 pairs       6
                14   -15.560325     -8.983758      0.000000     17.967516   :       1.0000
                15   -15.560325      8.983758      0.000000     17.967516   :       1.0000
                16     0.000000    -17.967516      0.000000     17.967516   :       1.0000
                17     0.000000     17.967516      0.000000     17.967516   :       1.0000
                18    15.560325     -8.983758      0.000000     17.967516   :       1.0000
                19    15.560325      8.983758      0.000000     17.967516   :       1.0000
center             site_B            number of pairs
    7 [O_6_2py]  19 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209286     -3.115717     -4.091257      5.146832   :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209286      5.868041     -4.091257      7.156542   :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570876      1.376162     -4.091257      8.714951   :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989449      1.376162     -4.091257      9.080942   :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570876     -7.607596     -4.091257     11.486169   :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989449     -7.607596     -4.091257     11.766274   :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209286    -12.099475     -4.091257     12.774172   :       1.0000
shell       8 of total      14 pairs       1
                 8     7.570876     10.359920     -4.091257     13.467906   :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.989449     10.359920     -4.091257     13.707575   :       1.0000
shell      10 of total      14 pairs       1
                10    -0.209286     14.851799     -4.091257     15.406431   :       1.0000
shell      11 of total      14 pairs       1
                11    15.351039     -3.115717     -4.091257     16.189517   :       1.0000
shell      12 of total      14 pairs       1
                12   -15.769612     -3.115717     -4.091257     16.586945   :       1.0000
shell      13 of total      14 pairs       1
                13    15.351039      5.868041     -4.091257     16.935958   :       1.0000
shell      14 of total      14 pairs       1
                14   -15.769612      5.868041     -4.091257     17.316262   :       1.0000
center             site_B            number of pairs
    7 [O_6_2py]  20 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.802674      1.376162     -4.091257      5.146570   :       1.0000
shell       2 of total      14 pairs       1
                 2    -4.977489     -3.115717     -4.091257      7.156918   :       1.0000
shell       3 of total      14 pairs       1
                 3    -4.977489      5.868041     -4.091257      8.714797   :       1.0000
shell       4 of total      14 pairs       1
                 4     2.802674     -7.607596     -4.091257      9.081238   :       1.0000
shell       5 of total      14 pairs       1
                 5     2.802674     10.359920     -4.091257     11.485700   :       1.0000
shell       6 of total      14 pairs       1
                 6    10.582837     -3.115717     -4.091257     11.766159   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.582837      5.868041     -4.091257     12.773751   :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.757651      1.376162     -4.091257     13.468106   :       1.0000
shell       9 of total      14 pairs       1
                 9    -4.977489    -12.099475     -4.091257     13.708066   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.757651     -7.607596     -4.091257     15.406868   :       1.0000
shell      11 of total      14 pairs       1
                11    -4.977489     14.851799     -4.091257     16.189185   :       1.0000
shell      12 of total      14 pairs       1
                12    10.582837    -12.099475     -4.091257     16.587107   :       1.0000
shell      13 of total      14 pairs       1
                13   -12.757651     10.359920     -4.091257     16.935879   :       1.0000
shell      14 of total      14 pairs       1
                14     2.802674    -16.591354     -4.091257     17.316651   :       1.0000
center             site_B            number of pairs
    7 [O_6_2py]  21 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593388      1.013667     -4.091257      4.948895   :       1.0000
shell       2 of total      14 pairs       1
                 2     5.186775     -3.478212     -4.091257      7.465854   :       1.0000
shell       3 of total      14 pairs       1
                 3     5.186775      5.505546     -4.091257      8.599538   :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.593388     -7.970091     -4.091257      9.326649   :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.593388      9.997425     -4.091257     11.109120   :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.373550     -3.478212     -4.091257     11.681048   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373550      5.505546     -4.091257     12.436236   :       1.0000
shell       8 of total      14 pairs       1
                 8    12.966938      1.013667     -4.091257     13.634786   :       1.0000
shell       9 of total      14 pairs       1
                 9     5.186775    -12.461970     -4.091257     14.104670   :       1.0000
shell      10 of total      14 pairs       1
                10    12.966938     -7.970091     -4.091257     15.760781   :       1.0000
shell      11 of total      14 pairs       1
                11     5.186775     14.489304     -4.091257     15.924226   :       1.0000
shell      12 of total      14 pairs       1
                12   -10.373550    -12.461970     -4.091257     16.722728   :       1.0000
shell      13 of total      14 pairs       1
                13    12.966938      9.997425     -4.091257     16.876859   :       1.0000
shell      14 of total      14 pairs       1
                14    -2.593388    -16.953849     -4.091257     17.632272   :       1.0000
center             site_B            number of pairs
    7 [O_6_2py]  22 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -4.976970     -0.363094      8.182514      9.584133   :       1.0000
shell       2 of total      15 pairs       1
                 2     2.803193      4.128785      8.182514      9.584273   :       1.0000
shell       3 of total      15 pairs       1
                 3     2.803193     -4.854973      8.182514      9.918779   :       1.0000
shell       4 of total      15 pairs       1
                 4    -4.976970      8.620664      8.182514     12.885636   :       1.0000
shell       5 of total      15 pairs       1
                 5    -4.976970     -9.346852      8.182514     13.382354   :       1.0000
shell       6 of total      15 pairs       1
                 6    10.583355     -0.363094      8.182514     13.382555   :       1.0000
shell       7 of total      15 pairs       1
                 7   -12.757133      4.128785      8.182514     15.708114   :       1.0000
shell       8 of total      15 pairs       1
                 8     2.803193     13.112543      8.182514     15.708285   :       1.0000
shell       9 of total      15 pairs       1
                 9   -12.757133     -4.854973      8.182514     15.914419   :       1.0000
shell      10 of total      15 pairs       1
                10    10.583355      8.620664      8.182514     15.914673   :       1.0000
shell      11 of total      15 pairs       1
                11     2.803193    -13.838731      8.182514     16.319372   :       1.0000
shell      12 of total      15 pairs       1
                12    10.583355     -9.346852      8.182514     16.319454   :       1.0000
shell      13 of total      15 pairs       1
                13    -4.976970     -0.363094    -16.365028     17.108951   :       1.0000
shell      14 of total      15 pairs       1
                14     2.803193      4.128785    -16.365028     17.109030   :       1.0000
shell      15 of total      15 pairs       1
                15     2.803193     -4.854973    -16.365028     17.298636   :       1.0000
center             site_B            number of pairs
    7 [O_6_2py]  23 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209805     -0.363094      8.182514      8.193253   :       1.0000
shell       2 of total      14 pairs       1
                 2     7.570358      4.128785      8.182514     11.887419   :       1.0000
shell       3 of total      14 pairs       1
                 3    -0.209805      8.620664      8.182514     11.887532   :       1.0000
shell       4 of total      14 pairs       1
                 4     7.570358     -4.854973      8.182514     12.158726   :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.989968      4.128785      8.182514     12.158947   :       1.0000
shell       6 of total      14 pairs       1
                 6    -0.209805     -9.346852      8.182514     12.424218   :       1.0000
shell       7 of total      14 pairs       1
                 7    -7.989968     -4.854973      8.182514     12.424326   :       1.0000
shell       8 of total      14 pairs       1
                 8    -0.209805     -0.363094    -16.365028     16.370400   :       1.0000
shell       9 of total      14 pairs       1
                 9     7.570358     13.112543      8.182514     17.210539   :       1.0000
shell      10 of total      14 pairs       1
                10    15.350520     -0.363094      8.182514     17.398961   :       1.0000
shell      11 of total      14 pairs       1
                11    -7.989968     13.112543      8.182514     17.399193   :       1.0000
shell      12 of total      14 pairs       1
                12     7.570358    -13.838731      8.182514     17.770040   :       1.0000
shell      13 of total      14 pairs       1
                13   -15.770130     -0.363094      8.182514     17.770267   :       1.0000
shell      14 of total      14 pairs       1
                14    -7.989968    -13.838731      8.182514     17.952816   :       1.0000
center             site_B            number of pairs
    7 [O_6_2py]  24 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.593388     -4.491580      8.182514      9.687801   :       1.0000
shell       2 of total      15 pairs       1
                 2     5.186775      0.000299      8.182514      9.687940   :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.593388      4.492178      8.182514      9.688078   :       1.0000
shell       4 of total      15 pairs       1
                 4     5.186775     -8.983459      8.182514     13.212066   :       1.0000
shell       5 of total      15 pairs       1
                 5   -10.373550      0.000299      8.182514     13.212270   :       1.0000
shell       6 of total      15 pairs       1
                 6     5.186775      8.984057      8.182514     13.212474   :       1.0000
shell       7 of total      15 pairs       1
                 7    -2.593388    -13.475338      8.182514     15.976981   :       1.0000
shell       8 of total      15 pairs       1
                 8   -10.373550     -8.983459      8.182514     15.977065   :       1.0000
shell       9 of total      15 pairs       1
                 9    12.966938     -4.491580      8.182514     15.977149   :       1.0000
shell      10 of total      15 pairs       1
                10    12.966938      4.492178      8.182514     15.977318   :       1.0000
shell      11 of total      15 pairs       1
                11   -10.373550      8.984057      8.182514     15.977402   :       1.0000
shell      12 of total      15 pairs       1
                12    -2.593388     13.475936      8.182514     15.977486   :       1.0000
shell      13 of total      15 pairs       1
                13    -2.593388     -4.491580    -16.365028     17.167239   :       1.0000
shell      14 of total      15 pairs       1
                14     5.186775      0.000299    -16.365028     17.167317   :       1.0000
shell      15 of total      15 pairs       1
                15    -2.593388      4.492178    -16.365028     17.167396   :       1.0000
center             site_B            number of pairs
    7 [O_6_2py]  25 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.803193      1.376461      4.091257      5.146933   :       1.0000
shell       2 of total      14 pairs       1
                 2     4.976970     -3.115418      4.091257      7.156427   :       1.0000
shell       3 of total      14 pairs       1
                 3     4.976970      5.868340      4.091257      8.714702   :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.803193     -7.607297      4.091257      9.081147   :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.803193     10.360219      4.091257     11.486097   :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.583355     -3.115418      4.091257     11.766547   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.583355      5.868340      4.091257     12.774318   :       1.0000
shell       8 of total      14 pairs       1
                 8    12.757133      1.376461      4.091257     13.467645   :       1.0000
shell       9 of total      14 pairs       1
                 9     4.976970    -12.099176      4.091257     13.707613   :       1.0000
shell      10 of total      14 pairs       1
                10    12.757133     -7.607297      4.091257     15.406290   :       1.0000
shell      11 of total      14 pairs       1
                11     4.976970     14.852098      4.091257     16.189300   :       1.0000
shell      12 of total      14 pairs       1
                12   -10.583355    -12.099176      4.091257     16.587219   :       1.0000
shell      13 of total      14 pairs       1
                13    12.757133     10.360219      4.091257     16.935671   :       1.0000
shell      14 of total      14 pairs       1
                14    -2.803193    -16.591055      4.091257     17.316448   :       1.0000
center             site_B            number of pairs
    7 [O_6_2py]  26 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209805     -3.115418      4.091257      5.146672   :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209805      5.868340      4.091257      7.156803   :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570358      1.376461      4.091257      8.714548   :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989968      1.376461      4.091257      9.081443   :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570358     -7.607297      4.091257     11.485628   :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989968     -7.607297      4.091257     11.766432   :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209805    -12.099176      4.091257     12.773897   :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.570358     10.360219      4.091257     13.467845   :       1.0000
shell       9 of total      14 pairs       1
                 9     7.989968     10.360219      4.091257     13.708104   :       1.0000
shell      10 of total      14 pairs       1
                10     0.209805     14.852098      4.091257     15.406727   :       1.0000
shell      11 of total      14 pairs       1
                11   -15.350520     -3.115418      4.091257     16.188968   :       1.0000
shell      12 of total      14 pairs       1
                12    15.770130     -3.115418      4.091257     16.587381   :       1.0000
shell      13 of total      14 pairs       1
                13   -15.350520      5.868340      4.091257     16.935592   :       1.0000
shell      14 of total      14 pairs       1
                14    15.770130      5.868340      4.091257     17.316836   :       1.0000
center             site_B            number of pairs
    7 [O_6_2py]  27 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593388      1.013068      4.091257      4.948773   :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.186775     -3.478811      4.091257      7.466133   :       1.0000
shell       3 of total      14 pairs       1
                 3    -5.186775      5.504947      4.091257      8.599155   :       1.0000
shell       4 of total      14 pairs       1
                 4     2.593388     -7.970690      4.091257      9.327161   :       1.0000
shell       5 of total      14 pairs       1
                 5     2.593388      9.996826      4.091257     11.108581   :       1.0000
shell       6 of total      14 pairs       1
                 6    10.373550     -3.478811      4.091257     11.681226   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373550      5.504947      4.091257     12.435971   :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.966938      1.013068      4.091257     13.634741   :       1.0000
shell       9 of total      14 pairs       1
                 9    -5.186775    -12.462569      4.091257     14.105199   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.966938     -7.970690      4.091257     15.761083   :       1.0000
shell      11 of total      14 pairs       1
                11    -5.186775     14.488705      4.091257     15.923681   :       1.0000
shell      12 of total      14 pairs       1
                12    10.373550    -12.462569      4.091257     16.723174   :       1.0000
shell      13 of total      14 pairs       1
                13   -12.966938      9.996826      4.091257     16.876504   :       1.0000
shell      14 of total      14 pairs       1
                14     2.593388    -16.954448      4.091257     17.632848   :       1.0000
center             site_B            number of pairs
    7 [O_6_2py]  28 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209286     -0.362794     -8.182514      8.193226   :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209286      8.620964     -8.182514     11.887740   :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570876      4.129085     -8.182514     11.887853   :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989449      4.129085     -8.182514     12.158708   :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570876     -4.854673     -8.182514     12.158929   :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989449     -4.854673     -8.182514     12.423876   :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209286     -9.346552     -8.182514     12.423984   :       1.0000
shell       8 of total      14 pairs       1
                 8     0.209286     -0.362794     16.365028     16.370387   :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.570876     13.112843     -8.182514     17.210995   :       1.0000
shell      10 of total      14 pairs       1
                10     7.989449     13.112843     -8.182514     17.399180   :       1.0000
shell      11 of total      14 pairs       1
                11   -15.351039     -0.362794     -8.182514     17.399412   :       1.0000
shell      12 of total      14 pairs       1
                12    15.769612     -0.362794     -8.182514     17.769800   :       1.0000
shell      13 of total      14 pairs       1
                13    -7.570876    -13.838431     -8.182514     17.770028   :       1.0000
shell      14 of total      14 pairs       1
                14     7.989449    -13.838431     -8.182514     17.952354   :       1.0000
center             site_B            number of pairs
    7 [O_6_2py]  29 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.802674      4.129085     -8.182514      9.584251   :       1.0000
shell       2 of total      15 pairs       1
                 2     4.977489     -0.362794     -8.182514      9.584391   :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.802674     -4.854673     -8.182514      9.918486   :       1.0000
shell       4 of total      15 pairs       1
                 4     4.977489      8.620964     -8.182514     12.886037   :       1.0000
shell       5 of total      15 pairs       1
                 5   -10.582837     -0.362794     -8.182514     13.382137   :       1.0000
shell       6 of total      15 pairs       1
                 6     4.977489     -9.346552     -8.182514     13.382338   :       1.0000
shell       7 of total      15 pairs       1
                 7    -2.802674     13.112843     -8.182514     15.708443   :       1.0000
shell       8 of total      15 pairs       1
                 8    12.757651      4.129085     -8.182514     15.708614   :       1.0000
shell       9 of total      15 pairs       1
                 9   -10.582837      8.620964     -8.182514     15.914490   :       1.0000
shell      10 of total      15 pairs       1
                10    12.757651     -4.854673     -8.182514     15.914743   :       1.0000
shell      11 of total      15 pairs       1
                11   -10.582837     -9.346552     -8.182514     16.318946   :       1.0000
shell      12 of total      15 pairs       1
                12    -2.802674    -13.838431     -8.182514     16.319029   :       1.0000
shell      13 of total      15 pairs       1
                13    -2.802674      4.129085     16.365028     17.109017   :       1.0000
shell      14 of total      15 pairs       1
                14     4.977489     -0.362794     16.365028     17.109096   :       1.0000
shell      15 of total      15 pairs       1
                15    -2.802674     -4.854673     16.365028     17.298468   :       1.0000
center             site_B            number of pairs
    7 [O_6_2py]  30 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.593388      4.491580     -8.182514      9.687801   :       1.0000
shell       2 of total      15 pairs       1
                 2    -5.186775     -0.000299     -8.182514      9.687940   :       1.0000
shell       3 of total      15 pairs       1
                 3     2.593388     -4.492178     -8.182514      9.688078   :       1.0000
shell       4 of total      15 pairs       1
                 4    -5.186775      8.983459     -8.182514     13.212066   :       1.0000
shell       5 of total      15 pairs       1
                 5    10.373550     -0.000299     -8.182514     13.212270   :       1.0000
shell       6 of total      15 pairs       1
                 6    -5.186775     -8.984057     -8.182514     13.212474   :       1.0000
shell       7 of total      15 pairs       1
                 7     2.593388     13.475338     -8.182514     15.976981   :       1.0000
shell       8 of total      15 pairs       1
                 8    10.373550      8.983459     -8.182514     15.977065   :       1.0000
shell       9 of total      15 pairs       1
                 9   -12.966938      4.491580     -8.182514     15.977149   :       1.0000
shell      10 of total      15 pairs       1
                10   -12.966938     -4.492178     -8.182514     15.977318   :       1.0000
shell      11 of total      15 pairs       1
                11    10.373550     -8.984057     -8.182514     15.977402   :       1.0000
shell      12 of total      15 pairs       1
                12     2.593388    -13.475936     -8.182514     15.977486   :       1.0000
shell      13 of total      15 pairs       1
                13     2.593388      4.491580     16.365028     17.167239   :       1.0000
shell      14 of total      15 pairs       1
                14    -5.186775     -0.000299     16.365028     17.167317   :       1.0000
shell      15 of total      15 pairs       1
                15     2.593388     -4.492178     16.365028     17.167396   :       1.0000
center             site_B            number of pairs
    8 [O_7_2py]   1 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209286     -3.115418     -5.671791      6.474477   :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209286      5.868340     -5.671791      8.163972   :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570876      1.376461     -5.671791      9.559395   :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989449      1.376461     -5.671791      9.894198   :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570876     -7.607297     -5.671791     12.139125   :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989449     -7.607297     -5.671791     12.404494   :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209286    -12.099176     -5.671791     13.364246   :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.570876     10.360219     -5.671791     14.029310   :       1.0000
shell       9 of total      14 pairs       1
                 9     7.989449     10.360219     -5.671791     14.259546   :       1.0000
shell      10 of total      14 pairs       1
                10     0.209286     14.852098     -5.671791     15.899618   :       1.0000
shell      11 of total      14 pairs       1
                11   -15.351039     -3.115418     -5.671791     16.659215   :       1.0000
shell      12 of total      14 pairs       1
                12    15.769612     -3.115418     -5.671791     17.045694   :       1.0000
shell      13 of total      14 pairs       1
                13   -15.351039      5.868340     -5.671791     17.385656   :       1.0000
shell      14 of total      14 pairs       1
                14    15.769612      5.868340     -5.671791     17.756331   :       1.0000
center             site_B            number of pairs
    8 [O_7_2py]   2 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209286     -3.115418      1.580534      3.499674   :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209286      5.868340      1.580534      6.081062   :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570876      1.376461      1.580534      7.855629   :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989449      1.376461      1.580534      8.259784   :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570876     -7.607297      1.580534     10.848374   :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989449     -7.607297      1.580534     11.144521   :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209286    -12.099176      1.580534     12.203767   :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.570876     10.360219      1.580534     12.928666   :       1.0000
shell       9 of total      14 pairs       1
                 9     7.989449     10.360219      1.580534     13.178146   :       1.0000
shell      10 of total      14 pairs       1
                10     0.209286     14.852098      1.580534     14.937427   :       1.0000
shell      11 of total      14 pairs       1
                11   -15.351039     -3.115418      1.580534     15.743516   :       1.0000
shell      12 of total      14 pairs       1
                12    15.769612     -3.115418      1.580534     16.151921   :       1.0000
shell      13 of total      14 pairs       1
                13   -15.351039      5.868340      1.580534     16.510297   :       1.0000
shell      14 of total      14 pairs       1
                14    15.769612      5.868340      1.580534     16.900182   :       1.0000
center             site_B            number of pairs
    8 [O_7_2py]   3 Cr           15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     0.209286     -3.115418    -10.693237     11.139791   :       1.0000
shell       2 of total      15 pairs       1
                 2     0.209286      5.868340    -10.693237     12.199448   :       1.0000
shell       3 of total      15 pairs       1
                 3    -7.570876      1.376461    -10.693237     13.174146   :       1.0000
shell       4 of total      15 pairs       1
                 4     7.989449      1.376461    -10.693237     13.419063   :       1.0000
shell       5 of total      15 pairs       1
                 5     0.209286     -3.115418     13.854306     14.201810   :       1.0000
shell       6 of total      15 pairs       1
                 6     0.209286      5.868340     13.854306     15.047359   :       1.0000
shell       7 of total      15 pairs       1
                 7    -7.570876     -7.607297    -10.693237     15.150394   :       1.0000
shell       8 of total      15 pairs       1
                 8     7.989449     -7.607297    -10.693237     15.363840   :       1.0000
shell       9 of total      15 pairs       1
                 9    -7.570876      1.376461     13.854306     15.847858   :       1.0000
shell      10 of total      15 pairs       1
                10     7.989449      1.376461     13.854306     16.052032   :       1.0000
shell      11 of total      15 pairs       1
                11     0.209286    -12.099176    -10.693237     16.148658   :       1.0000
shell      12 of total      15 pairs       1
                12    -7.570876     10.360219    -10.693237     16.703222   :       1.0000
shell      13 of total      15 pairs       1
                13     7.989449     10.360219    -10.693237     16.897064   :       1.0000
shell      14 of total      15 pairs       1
                14    -7.570876     -7.607297     13.854306     17.525151   :       1.0000
shell      15 of total      15 pairs       1
                15     7.989449     -7.607297     13.854306     17.709998   :       1.0000
center             site_B            number of pairs
    8 [O_7_2py]   4 Al           13
               no        px            py            pz           |p|               weight
max shells:      13
shell       1 of total      13 pairs       1
                 1     0.209286     -3.115418      6.601980      7.303134   :       1.0000
shell       2 of total      13 pairs       1
                 2     0.209286      5.868340      6.601980      8.835573   :       1.0000
shell       3 of total      13 pairs       1
                 3    -7.570876      1.376461      6.601980     10.138982   :       1.0000
shell       4 of total      13 pairs       1
                 4     7.989449      1.376461      6.601980     10.455242   :       1.0000
shell       5 of total      13 pairs       1
                 5    -7.570876     -7.607297      6.601980     12.600606   :       1.0000
shell       6 of total      13 pairs       1
                 6     7.989449     -7.607297      6.601980     12.856453   :       1.0000
shell       7 of total      13 pairs       1
                 7     0.209286    -12.099176      6.601980     13.784774   :       1.0000
shell       8 of total      13 pairs       1
                 8    -7.570876     10.360219      6.601980     14.430470   :       1.0000
shell       9 of total      13 pairs       1
                 9     7.989449     10.360219      6.601980     14.654405   :       1.0000
shell      10 of total      13 pairs       1
                10     0.209286     14.852098      6.601980     16.254684   :       1.0000
shell      11 of total      13 pairs       1
                11   -15.351039     -3.115418      6.601980     16.998422   :       1.0000
shell      12 of total      13 pairs       1
                12    15.769612     -3.115418      6.601980     17.377359   :       1.0000
shell      13 of total      13 pairs       1
                13   -15.351039      5.868340      6.601980     17.710956   :       1.0000
center             site_B            number of pairs
    8 [O_7_2py]   5 Al           14
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1    -2.384101      1.376461      2.510641      3.725842   :       1.0000
shell       2 of total       9 pairs       1
                 2     5.396061     -3.115418      2.510641      6.717635   :       1.0000
shell       3 of total       9 pairs       2
                 3    -2.384101     -7.607297      2.510641      8.358123   :       1.0000
                 4     5.396061      5.868340      2.510641      8.358123   :       1.0000
shell       4 of total       9 pairs       2
                 5   -10.164264     -3.115418      2.510641     10.923434   :       1.0000
                 6    -2.384101     10.360219      2.510641     10.923434   :       1.0000
shell       5 of total       9 pairs       1
                 7   -10.164264      5.868340      2.510641     12.002208   :       1.0000
shell       6 of total       9 pairs       2
                 8     5.396061    -12.099176      2.510641     13.483725   :       1.0000
                 9    13.176224      1.376461      2.510641     13.483725   :       1.0000
shell       7 of total       9 pairs       1
                10    13.176224     -7.607297      2.510641     15.420349   :       1.0000
shell       8 of total       9 pairs       2
                11   -10.164264    -12.099176      2.510641     16.000176   :       1.0000
                12     5.396061     14.852098      2.510641     16.000176   :       1.0000
shell       9 of total       9 pairs       2
                13    -2.384101    -16.591055      2.510641     16.948461   :       1.0000
                14    13.176224     10.360219      2.510641     16.948461   :       1.0000
center             site_B            number of pairs
    8 [O_7_2py]   6 Al           13
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1    -2.384101      1.376461      9.762967     10.143673   :       1.0000
shell       2 of total       9 pairs       1
                 2     5.396061     -3.115418      9.762967     11.581832   :       1.0000
shell       3 of total       9 pairs       2
                 3    -2.384101     -7.607297      9.762967     12.604381   :       1.0000
                 4     5.396061      5.868340      9.762967     12.604381   :       1.0000
shell       4 of total       9 pairs       2
                 5   -10.164264     -3.115418      9.762967     14.433766   :       1.0000
                 6    -2.384101     10.360219      9.762967     14.433766   :       1.0000
shell       5 of total       9 pairs       1
                 7    -2.384101      1.376461    -14.784576     15.038692   :       1.0000
shell       6 of total       9 pairs       1
                 8   -10.164264      5.868340      9.762967     15.266473   :       1.0000
shell       7 of total       9 pairs       1
                 9     5.396061     -3.115418    -14.784576     16.043908   :       1.0000
shell       8 of total       9 pairs       2
                10     5.396061    -12.099176      9.762967     16.456702   :       1.0000
                11    13.176224      1.376461      9.762967     16.456702   :       1.0000
shell       9 of total       9 pairs       2
                12    -2.384101     -7.607297    -14.784576     16.796981   :       1.0000
                13     5.396061      5.868340    -14.784576     16.796981   :       1.0000
center             site_B            number of pairs
    8 [O_7_2py]   7 Al           14
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1    -2.384101      1.376461     -2.510804      3.725953   :       1.0000
shell       2 of total       9 pairs       1
                 2     5.396061     -3.115418     -2.510804      6.717696   :       1.0000
shell       3 of total       9 pairs       2
                 3    -2.384101     -7.607297     -2.510804      8.358172   :       1.0000
                 4     5.396061      5.868340     -2.510804      8.358172   :       1.0000
shell       4 of total       9 pairs       2
                 5   -10.164264     -3.115418     -2.510804     10.923471   :       1.0000
                 6    -2.384101     10.360219     -2.510804     10.923471   :       1.0000
shell       5 of total       9 pairs       1
                 7   -10.164264      5.868340     -2.510804     12.002242   :       1.0000
shell       6 of total       9 pairs       2
                 8     5.396061    -12.099176     -2.510804     13.483756   :       1.0000
                 9    13.176224      1.376461     -2.510804     13.483756   :       1.0000
shell       7 of total       9 pairs       1
                10    13.176224     -7.607297     -2.510804     15.420376   :       1.0000
shell       8 of total       9 pairs       2
                11   -10.164264    -12.099176     -2.510804     16.000201   :       1.0000
                12     5.396061     14.852098     -2.510804     16.000201   :       1.0000
shell       9 of total       9 pairs       2
                13    -2.384101    -16.591055     -2.510804     16.948486   :       1.0000
                14    13.176224     10.360219     -2.510804     16.948486   :       1.0000
center             site_B            number of pairs
    8 [O_7_2py]   8 Al           13
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1    -2.384101      1.376461     -9.763130     10.143831   :       1.0000
shell       2 of total       9 pairs       1
                 2     5.396061     -3.115418     -9.763130     11.581970   :       1.0000
shell       3 of total       9 pairs       2
                 3    -2.384101     -7.607297     -9.763130     12.604508   :       1.0000
                 4     5.396061      5.868340     -9.763130     12.604508   :       1.0000
shell       4 of total       9 pairs       2
                 5   -10.164264     -3.115418     -9.763130     14.433877   :       1.0000
                 6    -2.384101     10.360219     -9.763130     14.433877   :       1.0000
shell       5 of total       9 pairs       1
                 7    -2.384101      1.376461     14.784412     15.038531   :       1.0000
shell       6 of total       9 pairs       1
                 8   -10.164264      5.868340     -9.763130     15.266578   :       1.0000
shell       7 of total       9 pairs       1
                 9     5.396061     -3.115418     14.784412     16.043757   :       1.0000
shell       8 of total       9 pairs       2
                10     5.396061    -12.099176     -9.763130     16.456799   :       1.0000
                11    13.176224      1.376461     -9.763130     16.456799   :       1.0000
shell       9 of total       9 pairs       2
                12    -2.384101     -7.607297     14.784412     16.796837   :       1.0000
                13     5.396061      5.868340     14.784412     16.796837   :       1.0000
center             site_B            number of pairs
    8 [O_7_2py]   9 Al           15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.802674      1.376461     10.693319     11.139869   :       1.0000
shell       2 of total      15 pairs       1
                 2    -4.977489     -3.115418     10.693319     12.199520   :       1.0000
shell       3 of total      15 pairs       1
                 3    -4.977489      5.868340     10.693319     13.174213   :       1.0000
shell       4 of total      15 pairs       1
                 4     2.802674     -7.607297     10.693319     13.419128   :       1.0000
shell       5 of total      15 pairs       1
                 5     2.802674      1.376461    -13.854224     14.201730   :       1.0000
shell       6 of total      15 pairs       1
                 6    -4.977489     -3.115418    -13.854224     15.047283   :       1.0000
shell       7 of total      15 pairs       1
                 7     2.802674     10.360219     10.693319     15.150452   :       1.0000
shell       8 of total      15 pairs       1
                 8    10.582837     -3.115418     10.693319     15.363897   :       1.0000
shell       9 of total      15 pairs       1
                 9    -4.977489      5.868340    -13.854224     15.847786   :       1.0000
shell      10 of total      15 pairs       1
                10     2.802674     -7.607297    -13.854224     16.051961   :       1.0000
shell      11 of total      15 pairs       1
                11    10.582837      5.868340     10.693319     16.148712   :       1.0000
shell      12 of total      15 pairs       1
                12   -12.757651      1.376461     10.693319     16.703274   :       1.0000
shell      13 of total      15 pairs       1
                13    -4.977489    -12.099176     10.693319     16.897115   :       1.0000
shell      14 of total      15 pairs       1
                14     2.802674     10.360219    -13.854224     17.525086   :       1.0000
shell      15 of total      15 pairs       1
                15    10.582837     -3.115418    -13.854224     17.709934   :       1.0000
center             site_B            number of pairs
    8 [O_7_2py]  10 Al           13
               no        px            py            pz           |p|               weight
max shells:      13
shell       1 of total      13 pairs       1
                 1     2.802674      1.376461     -6.601898      7.303060   :       1.0000
shell       2 of total      13 pairs       1
                 2    -4.977489     -3.115418     -6.601898      8.835512   :       1.0000
shell       3 of total      13 pairs       1
                 3    -4.977489      5.868340     -6.601898     10.138928   :       1.0000
shell       4 of total      13 pairs       1
                 4     2.802674     -7.607297     -6.601898     10.455190   :       1.0000
shell       5 of total      13 pairs       1
                 5     2.802674     10.360219     -6.601898     12.600563   :       1.0000
shell       6 of total      13 pairs       1
                 6    10.582837     -3.115418     -6.601898     12.856411   :       1.0000
shell       7 of total      13 pairs       1
                 7    10.582837      5.868340     -6.601898     13.784734   :       1.0000
shell       8 of total      13 pairs       1
                 8   -12.757651      1.376461     -6.601898     14.430432   :       1.0000
shell       9 of total      13 pairs       1
                 9    -4.977489    -12.099176     -6.601898     14.654368   :       1.0000
shell      10 of total      13 pairs       1
                10   -12.757651     -7.607297     -6.601898     16.254651   :       1.0000
shell      11 of total      13 pairs       1
                11    -4.977489     14.852098     -6.601898     16.998390   :       1.0000
shell      12 of total      13 pairs       1
                12    10.582837    -12.099176     -6.601898     17.377328   :       1.0000
shell      13 of total      13 pairs       1
                13   -12.757651     10.360219     -6.601898     17.710925   :       1.0000
center             site_B            number of pairs
    8 [O_7_2py]  11 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.802674      1.376461      5.671873      6.474548   :       1.0000
shell       2 of total      14 pairs       1
                 2    -4.977489     -3.115418      5.671873      8.164029   :       1.0000
shell       3 of total      14 pairs       1
                 3    -4.977489      5.868340      5.671873      9.559444   :       1.0000
shell       4 of total      14 pairs       1
                 4     2.802674     -7.607297      5.671873      9.894245   :       1.0000
shell       5 of total      14 pairs       1
                 5     2.802674     10.360219      5.671873     12.139163   :       1.0000
shell       6 of total      14 pairs       1
                 6    10.582837     -3.115418      5.671873     12.404532   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.582837      5.868340      5.671873     13.364281   :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.757651      1.376461      5.671873     14.029343   :       1.0000
shell       9 of total      14 pairs       1
                 9    -4.977489    -12.099176      5.671873     14.259579   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.757651     -7.607297      5.671873     15.899647   :       1.0000
shell      11 of total      14 pairs       1
                11    -4.977489     14.852098      5.671873     16.659243   :       1.0000
shell      12 of total      14 pairs       1
                12    10.582837    -12.099176      5.671873     17.045722   :       1.0000
shell      13 of total      14 pairs       1
                13   -12.757651     10.360219      5.671873     17.385683   :       1.0000
shell      14 of total      14 pairs       1
                14     2.802674    -16.591055      5.671873     17.756357   :       1.0000
center             site_B            number of pairs
    8 [O_7_2py]  12 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.802674      1.376461     -1.580453      3.499637   :       1.0000
shell       2 of total      14 pairs       1
                 2    -4.977489     -3.115418     -1.580453      6.081040   :       1.0000
shell       3 of total      14 pairs       1
                 3    -4.977489      5.868340     -1.580453      7.855612   :       1.0000
shell       4 of total      14 pairs       1
                 4     2.802674     -7.607297     -1.580453      8.259768   :       1.0000
shell       5 of total      14 pairs       1
                 5     2.802674     10.360219     -1.580453     10.848362   :       1.0000
shell       6 of total      14 pairs       1
                 6    10.582837     -3.115418     -1.580453     11.144509   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.582837      5.868340     -1.580453     12.203757   :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.757651      1.376461     -1.580453     12.928656   :       1.0000
shell       9 of total      14 pairs       1
                 9    -4.977489    -12.099176     -1.580453     13.178136   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.757651     -7.607297     -1.580453     14.937418   :       1.0000
shell      11 of total      14 pairs       1
                11    -4.977489     14.852098     -1.580453     15.743508   :       1.0000
shell      12 of total      14 pairs       1
                12    10.582837    -12.099176     -1.580453     16.151913   :       1.0000
shell      13 of total      14 pairs       1
                13   -12.757651     10.360219     -1.580453     16.510289   :       1.0000
shell      14 of total      14 pairs       1
                14     2.802674    -16.591055     -1.580453     16.900175   :       1.0000
center             site_B            number of pairs
    8 [O_7_2py]  13 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.593128     -4.491729     -8.182514      9.687801   :       1.0000
shell       2 of total      15 pairs       1
                 2     2.593128      4.492029     -8.182514      9.687940   :       1.0000
shell       3 of total      15 pairs       1
                 3    -5.187034      0.000150     -8.182514      9.688078   :       1.0000
shell       4 of total      15 pairs       1
                 4    10.373291      0.000150     -8.182514     13.212066   :       1.0000
shell       5 of total      15 pairs       1
                 5    -5.187034     -8.983608     -8.182514     13.212270   :       1.0000
shell       6 of total      15 pairs       1
                 6    -5.187034      8.983908     -8.182514     13.212474   :       1.0000
shell       7 of total      15 pairs       1
                 7    10.373291     -8.983608     -8.182514     15.976981   :       1.0000
shell       8 of total      15 pairs       1
                 8     2.593128    -13.475487     -8.182514     15.977065   :       1.0000
shell       9 of total      15 pairs       1
                 9    10.373291      8.983908     -8.182514     15.977149   :       1.0000
shell      10 of total      15 pairs       1
                10     2.593128     13.475787     -8.182514     15.977318   :       1.0000
shell      11 of total      15 pairs       1
                11   -12.967197     -4.491729     -8.182514     15.977402   :       1.0000
shell      12 of total      15 pairs       1
                12   -12.967197      4.492029     -8.182514     15.977486   :       1.0000
shell      13 of total      15 pairs       1
                13     2.593128     -4.491729     16.365028     17.167239   :       1.0000
shell      14 of total      15 pairs       1
                14     2.593128      4.492029     16.365028     17.167317   :       1.0000
shell      15 of total      15 pairs       1
                15    -5.187034      0.000150     16.365028     17.167396   :       1.0000
center             site_B            number of pairs
    8 [O_7_2py]  14 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.174555     -4.491729     -8.182514      9.584251   :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.174555      4.492029     -8.182514      9.584391   :       1.0000
shell       3 of total      15 pairs       1
                 3     5.605607      0.000150     -8.182514      9.918486   :       1.0000
shell       4 of total      15 pairs       1
                 4    -9.954718      0.000150     -8.182514     12.886037   :       1.0000
shell       5 of total      15 pairs       1
                 5     5.605607     -8.983608     -8.182514     13.382137   :       1.0000
shell       6 of total      15 pairs       1
                 6     5.605607      8.983908     -8.182514     13.382338   :       1.0000
shell       7 of total      15 pairs       1
                 7    -9.954718     -8.983608     -8.182514     15.708443   :       1.0000
shell       8 of total      15 pairs       1
                 8    -9.954718      8.983908     -8.182514     15.708614   :       1.0000
shell       9 of total      15 pairs       1
                 9    -2.174555    -13.475487     -8.182514     15.914490   :       1.0000
shell      10 of total      15 pairs       1
                10    -2.174555     13.475787     -8.182514     15.914743   :       1.0000
shell      11 of total      15 pairs       1
                11    13.385770     -4.491729     -8.182514     16.318946   :       1.0000
shell      12 of total      15 pairs       1
                12    13.385770      4.492029     -8.182514     16.319029   :       1.0000
shell      13 of total      15 pairs       1
                13    -2.174555     -4.491729     16.365028     17.109017   :       1.0000
shell      14 of total      15 pairs       1
                14    -2.174555      4.492029     16.365028     17.109096   :       1.0000
shell      15 of total      15 pairs       1
                15     5.605607      0.000150     16.365028     17.298468   :       1.0000
center             site_B            number of pairs
    8 [O_7_2py]  15 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209286     -0.362794     -8.182514      8.193226   :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209286      8.620964     -8.182514     11.887740   :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570876      4.129085     -8.182514     11.887853   :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989449      4.129085     -8.182514     12.158708   :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570876     -4.854673     -8.182514     12.158929   :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989449     -4.854673     -8.182514     12.423876   :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209286     -9.346552     -8.182514     12.423984   :       1.0000
shell       8 of total      14 pairs       1
                 8     0.209286     -0.362794     16.365028     16.370387   :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.570876     13.112843     -8.182514     17.210995   :       1.0000
shell      10 of total      14 pairs       1
                10     7.989449     13.112843     -8.182514     17.399180   :       1.0000
shell      11 of total      14 pairs       1
                11   -15.351039     -0.362794     -8.182514     17.399412   :       1.0000
shell      12 of total      14 pairs       1
                12    15.769612     -0.362794     -8.182514     17.769800   :       1.0000
shell      13 of total      14 pairs       1
                13    -7.570876    -13.838431     -8.182514     17.770028   :       1.0000
shell      14 of total      14 pairs       1
                14     7.989449    -13.838431     -8.182514     17.952354   :       1.0000
center             site_B            number of pairs
    8 [O_7_2py]  16 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.174555     -1.739106      4.091257      4.948895   :       1.0000
shell       2 of total      14 pairs       1
                 2     5.605607      2.752773      4.091257      7.465854   :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.174555      7.244652      4.091257      8.599538   :       1.0000
shell       4 of total      14 pairs       1
                 4     5.605607     -6.230985      4.091257      9.326649   :       1.0000
shell       5 of total      14 pairs       1
                 5    -9.954718      2.752773      4.091257     11.109120   :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.174555    -10.722864      4.091257     11.681048   :       1.0000
shell       7 of total      14 pairs       1
                 7    -9.954718     -6.230985      4.091257     12.436236   :       1.0000
shell       8 of total      14 pairs       1
                 8     5.605607     11.736531      4.091257     13.634786   :       1.0000
shell       9 of total      14 pairs       1
                 9    13.385770     -1.739106      4.091257     14.104670   :       1.0000
shell      10 of total      14 pairs       1
                10    13.385770      7.244652      4.091257     15.760781   :       1.0000
shell      11 of total      14 pairs       1
                11    -9.954718     11.736531      4.091257     15.924226   :       1.0000
shell      12 of total      14 pairs       1
                12     5.605607    -15.214743      4.091257     16.722728   :       1.0000
shell      13 of total      14 pairs       1
                13    -2.174555     16.228410      4.091257     16.876859   :       1.0000
shell      14 of total      14 pairs       1
                14    13.385770    -10.722864      4.091257     17.632272   :       1.0000
center             site_B            number of pairs
    8 [O_7_2py]  17 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593128     -1.739106      4.091257      5.146570   :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.187034      2.752773      4.091257      7.156918   :       1.0000
shell       3 of total      14 pairs       1
                 3     2.593128      7.244652      4.091257      8.714797   :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.187034     -6.230985      4.091257      9.081238   :       1.0000
shell       5 of total      14 pairs       1
                 5    10.373291      2.752773      4.091257     11.485700   :       1.0000
shell       6 of total      14 pairs       1
                 6     2.593128    -10.722864      4.091257     11.766159   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373291     -6.230985      4.091257     12.773751   :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.187034     11.736531      4.091257     13.468106   :       1.0000
shell       9 of total      14 pairs       1
                 9   -12.967197     -1.739106      4.091257     13.708066   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.967197      7.244652      4.091257     15.406868   :       1.0000
shell      11 of total      14 pairs       1
                11    10.373291     11.736531      4.091257     16.189185   :       1.0000
shell      12 of total      14 pairs       1
                12    -5.187034    -15.214743      4.091257     16.587107   :       1.0000
shell      13 of total      14 pairs       1
                13     2.593128     16.228410      4.091257     16.935879   :       1.0000
shell      14 of total      14 pairs       1
                14   -12.967197    -10.722864      4.091257     17.316651   :       1.0000
center             site_B            number of pairs
    8 [O_7_2py]  18 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209286      3.115717      4.091257      5.146832   :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209286     -5.868041      4.091257      7.156542   :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570876     -1.376162      4.091257      8.714951   :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989449     -1.376162      4.091257      9.080942   :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570876      7.607596      4.091257     11.486169   :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989449      7.607596      4.091257     11.766274   :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209286     12.099475      4.091257     12.774172   :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.570876    -10.359920      4.091257     13.467906   :       1.0000
shell       9 of total      14 pairs       1
                 9     7.989449    -10.359920      4.091257     13.707575   :       1.0000
shell      10 of total      14 pairs       1
                10     0.209286    -14.851799      4.091257     15.406431   :       1.0000
shell      11 of total      14 pairs       1
                11   -15.351039      3.115717      4.091257     16.189517   :       1.0000
shell      12 of total      14 pairs       1
                12    15.769612      3.115717      4.091257     16.586945   :       1.0000
shell      13 of total      14 pairs       1
                13   -15.351039     -5.868041      4.091257     16.935958   :       1.0000
shell      14 of total      14 pairs       1
                14    15.769612     -5.868041      4.091257     17.316262   :       1.0000
center             site_B            number of pairs
    8 [O_7_2py]  19 O            19
               no        px            py            pz           |p|               weight
max shells:       4
shell       1 of total       4 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :       1.0000
shell       2 of total       4 pairs       6
                 2    -7.780163     -4.491879      0.000000      8.983758   :       1.0000
                 3    -7.780163      4.491879      0.000000      8.983758   :       1.0000
                 4     0.000000     -8.983758      0.000000      8.983758   :       1.0000
                 5     0.000000      8.983758      0.000000      8.983758   :       1.0000
                 6     7.780163     -4.491879      0.000000      8.983758   :       1.0000
                 7     7.780163      4.491879      0.000000      8.983758   :       1.0000
shell       3 of total       4 pairs       6
                 8   -15.560325     -0.000000      0.000000     15.560325   :       1.0000
                 9    -7.780163    -13.475637      0.000000     15.560325   :       1.0000
                10    -7.780163     13.475637      0.000000     15.560325   :       1.0000
                11     7.780163    -13.475637      0.000000     15.560325   :       1.0000
                12     7.780163     13.475637      0.000000     15.560325   :       1.0000
                13    15.560325      0.000000      0.000000     15.560325   :       1.0000
shell       4 of total       4 pairs       6
                14   -15.560325     -8.983758      0.000000     17.967516   :       1.0000
                15   -15.560325      8.983758      0.000000     17.967516   :       1.0000
                16     0.000000    -17.967516      0.000000     17.967516   :       1.0000
                17     0.000000     17.967516      0.000000     17.967516   :       1.0000
                18    15.560325     -8.983758      0.000000     17.967516   :       1.0000
                19    15.560325      8.983758      0.000000     17.967516   :       1.0000
center             site_B            number of pairs
    8 [O_7_2py]  20 O            12
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       1
                 1    -4.768202     -0.000000      0.000000      4.768202   :       1.0000
shell       2 of total       7 pairs       2
                 2     3.011960     -4.491879      0.000000      5.408224   :       1.0000
                 3     3.011960      4.491879      0.000000      5.408224   :       1.0000
shell       3 of total       7 pairs       2
                 4    -4.768202     -8.983758      0.000000     10.170726   :       1.0000
                 5    -4.768202      8.983758      0.000000     10.170726   :       1.0000
shell       4 of total       7 pairs       1
                 6    10.792123      0.000000      0.000000     10.792123   :       1.0000
shell       5 of total       7 pairs       2
                 7   -12.548365     -4.491879      0.000000     13.328107   :       1.0000
                 8   -12.548365      4.491879      0.000000     13.328107   :       1.0000
shell       6 of total       7 pairs       2
                 9     3.011960    -13.475637      0.000000     13.808139   :       1.0000
                10     3.011960     13.475637      0.000000     13.808139   :       1.0000
shell       7 of total       7 pairs       2
                11    10.792123     -8.983758      0.000000     14.042002   :       1.0000
                12    10.792123      8.983758      0.000000     14.042002   :       1.0000
center             site_B            number of pairs
    8 [O_7_2py]  21 O            12
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       1
                 1    -2.384101      4.129384      0.000000      4.768202   :       1.0000
shell       2 of total       7 pairs       2
                 2    -2.384101     -4.854374      0.000000      5.408224   :       1.0000
                 3     5.396061     -0.362495      0.000000      5.408224   :       1.0000
shell       3 of total       7 pairs       2
                 4   -10.164264     -0.362495      0.000000     10.170726   :       1.0000
                 5     5.396061      8.621263      0.000000     10.170726   :       1.0000
shell       4 of total       7 pairs       1
                 6     5.396061     -9.346253      0.000000     10.792123   :       1.0000
shell       5 of total       7 pairs       2
                 7   -10.164264      8.621263      0.000000     13.328107   :       1.0000
                 8    -2.384101     13.113142      0.000000     13.328107   :       1.0000
shell       6 of total       7 pairs       2
                 9   -10.164264     -9.346253      0.000000     13.808139   :       1.0000
                10    13.176224      4.129384      0.000000     13.808139   :       1.0000
shell       7 of total       7 pairs       2
                11    -2.384101    -13.838132      0.000000     14.042002   :       1.0000
                12    13.176224     -4.854374      0.000000     14.042002   :       1.0000
center             site_B            number of pairs
    8 [O_7_2py]  22 O            18
               no        px            py            pz           |p|               weight
max shells:       6
shell       1 of total       6 pairs       2
                 1     3.012479     -1.739256    -12.273771     12.757174   :       1.0000
                 2     3.012479     -1.739256     12.273771     12.757174   :       1.0000
shell       2 of total       6 pairs       2
                 3    -4.767684      2.752623    -12.273771     13.451885   :       1.0000
                 4    -4.767684      2.752623     12.273771     13.451885   :       1.0000
shell       3 of total       6 pairs       4
                 5    -4.767684     -6.231135    -12.273771     14.567200   :       1.0000
                 6    -4.767684     -6.231135     12.273771     14.567200   :       1.0000
                 7     3.012479      7.244502    -12.273771     14.567200   :       1.0000
                 8     3.012479      7.244502     12.273771     14.567200   :       1.0000
shell       4 of total       6 pairs       4
                 9     3.012479    -10.723014    -12.273771     16.574182   :       1.0000
                10     3.012479    -10.723014     12.273771     16.574182   :       1.0000
                11    10.792642      2.752623    -12.273771     16.574182   :       1.0000
                12    10.792642      2.752623     12.273771     16.574182   :       1.0000
shell       5 of total       6 pairs       2
                13    10.792642     -6.231135    -12.273771     17.491530   :       1.0000
                14    10.792642     -6.231135     12.273771     17.491530   :       1.0000
shell       6 of total       6 pairs       4
                15   -12.547846     -1.739256    -12.273771     17.638563   :       1.0000
                16   -12.547846     -1.739256     12.273771     17.638563   :       1.0000
                17    -4.767684     11.736381    -12.273771     17.638563   :       1.0000
                18    -4.767684     11.736381     12.273771     17.638563   :       1.0000
center             site_B            number of pairs
    8 [O_7_2py]  23 O            14
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       2
                 1    -0.000519      2.752623    -12.273771     12.578648   :       1.0000
                 2    -0.000519      2.752623     12.273771     12.578648   :       1.0000
shell       2 of total       7 pairs       2
                 3    -0.000519     -6.231135    -12.273771     13.764901   :       1.0000
                 4    -0.000519     -6.231135     12.273771     13.764901   :       1.0000
shell       3 of total       7 pairs       2
                 5     7.779644     -1.739256    -12.273771     14.635345   :       1.0000
                 6     7.779644     -1.739256     12.273771     14.635345   :       1.0000
shell       4 of total       7 pairs       2
                 7    -7.780681     -1.739256    -12.273771     14.635897   :       1.0000
                 8    -7.780681     -1.739256     12.273771     14.635897   :       1.0000
shell       5 of total       7 pairs       2
                 9     7.779644      7.244502    -12.273771     16.237338   :       1.0000
                10     7.779644      7.244502     12.273771     16.237338   :       1.0000
shell       6 of total       7 pairs       2
                11    -7.780681      7.244502    -12.273771     16.237835   :       1.0000
                12    -7.780681      7.244502     12.273771     16.237835   :       1.0000
shell       7 of total       7 pairs       2
                13    -0.000519     11.736381    -12.273771     16.981994   :       1.0000
                14    -0.000519     11.736381     12.273771     16.981994   :       1.0000
center             site_B            number of pairs
    8 [O_7_2py]  24 O            14
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       2
                 1    -2.384101     -1.375863    -12.273771     12.578648   :       1.0000
                 2    -2.384101     -1.375863     12.273771     12.578648   :       1.0000
shell       2 of total       7 pairs       2
                 3     5.396061      3.116016    -12.273771     13.764901   :       1.0000
                 4     5.396061      3.116016     12.273771     13.764901   :       1.0000
shell       3 of total       7 pairs       2
                 5     5.396061     -5.867742    -12.273771     14.635345   :       1.0000
                 6     5.396061     -5.867742     12.273771     14.635345   :       1.0000
shell       4 of total       7 pairs       2
                 7    -2.384101      7.607895    -12.273771     14.635897   :       1.0000
                 8    -2.384101      7.607895     12.273771     14.635897   :       1.0000
shell       5 of total       7 pairs       2
                 9    -2.384101    -10.359621    -12.273771     16.237338   :       1.0000
                10    -2.384101    -10.359621     12.273771     16.237338   :       1.0000
shell       6 of total       7 pairs       2
                11   -10.164264      3.116016    -12.273771     16.237835   :       1.0000
                12   -10.164264      3.116016     12.273771     16.237835   :       1.0000
shell       7 of total       7 pairs       2
                13   -10.164264     -5.867742    -12.273771     16.981994   :       1.0000
                14   -10.164264     -5.867742     12.273771     16.981994   :       1.0000
center             site_B            number of pairs
    8 [O_7_2py]  25 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     5.186256      0.000299      8.182514      9.687662   :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.593906     -4.491580      8.182514      9.687940   :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.593906      4.492178      8.182514      9.688217   :       1.0000
shell       4 of total      15 pairs       1
                 4     5.186256     -8.983459      8.182514     13.211863   :       1.0000
shell       5 of total      15 pairs       1
                 5     5.186256      8.984057      8.182514     13.212270   :       1.0000
shell       6 of total      15 pairs       1
                 6   -10.374069      0.000299      8.182514     13.212677   :       1.0000
shell       7 of total      15 pairs       1
                 7    12.966419     -4.491580      8.182514     15.976728   :       1.0000
shell       8 of total      15 pairs       1
                 8    12.966419      4.492178      8.182514     15.976897   :       1.0000
shell       9 of total      15 pairs       1
                 9    -2.593906    -13.475338      8.182514     15.977065   :       1.0000
shell      10 of total      15 pairs       1
                10   -10.374069     -8.983459      8.182514     15.977402   :       1.0000
shell      11 of total      15 pairs       1
                11    -2.593906     13.475936      8.182514     15.977570   :       1.0000
shell      12 of total      15 pairs       1
                12   -10.374069      8.984057      8.182514     15.977739   :       1.0000
shell      13 of total      15 pairs       1
                13     5.186256      0.000299    -16.365028     17.167161   :       1.0000
shell      14 of total      15 pairs       1
                14    -2.593906     -4.491580    -16.365028     17.167317   :       1.0000
shell      15 of total      15 pairs       1
                15    -2.593906      4.492178    -16.365028     17.167474   :       1.0000
center             site_B            number of pairs
    8 [O_7_2py]  26 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.419091      0.000299      8.182514      8.193240   :       1.0000
shell       2 of total      14 pairs       1
                 2    -7.361071     -4.491580      8.182514     11.887523   :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.361071      4.492178      8.182514     11.887749   :       1.0000
shell       4 of total      14 pairs       1
                 4     0.419091     -8.983459      8.182514     12.158606   :       1.0000
shell       5 of total      14 pairs       1
                 5     0.419091      8.984057      8.182514     12.159049   :       1.0000
shell       6 of total      14 pairs       1
                 6     8.199254     -4.491580      8.182514     12.423993   :       1.0000
shell       7 of total      14 pairs       1
                 7     8.199254      4.492178      8.182514     12.424209   :       1.0000
shell       8 of total      14 pairs       1
                 8     0.419091      0.000299    -16.365028     16.370394   :       1.0000
shell       9 of total      14 pairs       1
                 9   -15.141234      0.000299      8.182514     17.210767   :       1.0000
shell      10 of total      14 pairs       1
                10    -7.361071    -13.475338      8.182514     17.398955   :       1.0000
shell      11 of total      14 pairs       1
                11    -7.361071     13.475936      8.182514     17.399419   :       1.0000
shell      12 of total      14 pairs       1
                12     8.199254    -13.475338      8.182514     17.769807   :       1.0000
shell      13 of total      14 pairs       1
                13     8.199254     13.475936      8.182514     17.770261   :       1.0000
shell      14 of total      14 pairs       1
                14    15.979417      0.000299      8.182514     17.952585   :       1.0000
center             site_B            number of pairs
    8 [O_7_2py]  27 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.802674      4.128785      8.182514      9.584122   :       1.0000
shell       2 of total      15 pairs       1
                 2    -4.977489     -0.363094      8.182514      9.584402   :       1.0000
shell       3 of total      15 pairs       1
                 3     2.802674     -4.854973      8.182514      9.918633   :       1.0000
shell       4 of total      15 pairs       1
                 4    -4.977489      8.620664      8.182514     12.885837   :       1.0000
shell       5 of total      15 pairs       1
                 5    10.582837     -0.363094      8.182514     13.382145   :       1.0000
shell       6 of total      15 pairs       1
                 6    -4.977489     -9.346852      8.182514     13.382547   :       1.0000
shell       7 of total      15 pairs       1
                 7     2.802674     13.112543      8.182514     15.708193   :       1.0000
shell       8 of total      15 pairs       1
                 8   -12.757651      4.128785      8.182514     15.708535   :       1.0000
shell       9 of total      15 pairs       1
                 9    10.582837      8.620664      8.182514     15.914328   :       1.0000
shell      10 of total      15 pairs       1
                10   -12.757651     -4.854973      8.182514     15.914835   :       1.0000
shell      11 of total      15 pairs       1
                11    10.582837     -9.346852      8.182514     16.319118   :       1.0000
shell      12 of total      15 pairs       1
                12     2.802674    -13.838731      8.182514     16.319283   :       1.0000
shell      13 of total      15 pairs       1
                13     2.802674      4.128785    -16.365028     17.108945   :       1.0000
shell      14 of total      15 pairs       1
                14    -4.977489     -0.363094    -16.365028     17.109102   :       1.0000
shell      15 of total      15 pairs       1
                15     2.802674     -4.854973    -16.365028     17.298552   :       1.0000
center             site_B            number of pairs
    8 [O_7_2py]  28 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.418573      2.752923     -4.091257      4.948957   :       1.0000
shell       2 of total      14 pairs       1
                 2     0.418573     -6.230835     -4.091257      7.465715   :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.361590     -1.738956     -4.091257      8.599730   :       1.0000
shell       4 of total      14 pairs       1
                 4     8.198735     -1.738956     -4.091257      9.326393   :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.361590      7.244802     -4.091257     11.109390   :       1.0000
shell       6 of total      14 pairs       1
                 6     8.198735      7.244802     -4.091257     11.680959   :       1.0000
shell       7 of total      14 pairs       1
                 7     0.418573     11.736681     -4.091257     12.436369   :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.361590    -10.722714     -4.091257     13.634808   :       1.0000
shell       9 of total      14 pairs       1
                 9     8.198735    -10.722714     -4.091257     14.104405   :       1.0000
shell      10 of total      14 pairs       1
                10     0.418573    -15.214593     -4.091257     15.760629   :       1.0000
shell      11 of total      14 pairs       1
                11   -15.141753      2.752923     -4.091257     15.924498   :       1.0000
shell      12 of total      14 pairs       1
                12    15.978898      2.752923     -4.091257     16.722504   :       1.0000
shell      13 of total      14 pairs       1
                13   -15.141753     -6.230835     -4.091257     16.877036   :       1.0000
shell      14 of total      14 pairs       1
                14    15.978898     -6.230835     -4.091257     17.631984   :       1.0000
center             site_B            number of pairs
    8 [O_7_2py]  29 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593388     -1.738956     -4.091257      5.146651   :       1.0000
shell       2 of total      14 pairs       1
                 2     5.186775      2.752923     -4.091257      7.156787   :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.593388      7.244802     -4.091257      8.714998   :       1.0000
shell       4 of total      14 pairs       1
                 4     5.186775     -6.230835     -4.091257      9.080987   :       1.0000
shell       5 of total      14 pairs       1
                 5   -10.373550      2.752923     -4.091257     11.485970   :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.593388    -10.722714     -4.091257     11.766080   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373550     -6.230835     -4.091257     12.773889   :       1.0000
shell       8 of total      14 pairs       1
                 8     5.186775     11.736681     -4.091257     13.468136   :       1.0000
shell       9 of total      14 pairs       1
                 9    12.966938     -1.738956     -4.091257     13.707802   :       1.0000
shell      10 of total      14 pairs       1
                10    12.966938      7.244802     -4.091257     15.406720   :       1.0000
shell      11 of total      14 pairs       1
                11   -10.373550     11.736681     -4.091257     16.189460   :       1.0000
shell      12 of total      14 pairs       1
                12     5.186775    -15.214593     -4.091257     16.586888   :       1.0000
shell      13 of total      14 pairs       1
                13    -2.593388     16.228560     -4.091257     16.936062   :       1.0000
shell      14 of total      14 pairs       1
                14    12.966938    -10.722714     -4.091257     17.316364   :       1.0000
center             site_B            number of pairs
    8 [O_7_2py]  30 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.802674     -1.376461     -4.091257      5.146651   :       1.0000
shell       2 of total      14 pairs       1
                 2    -4.977489      3.115418     -4.091257      7.156787   :       1.0000
shell       3 of total      14 pairs       1
                 3    -4.977489     -5.868340     -4.091257      8.714998   :       1.0000
shell       4 of total      14 pairs       1
                 4     2.802674      7.607297     -4.091257      9.080987   :       1.0000
shell       5 of total      14 pairs       1
                 5     2.802674    -10.360219     -4.091257     11.485970   :       1.0000
shell       6 of total      14 pairs       1
                 6    10.582837      3.115418     -4.091257     11.766080   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.582837     -5.868340     -4.091257     12.773889   :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.757651     -1.376461     -4.091257     13.468136   :       1.0000
shell       9 of total      14 pairs       1
                 9    -4.977489     12.099176     -4.091257     13.707802   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.757651      7.607297     -4.091257     15.406720   :       1.0000
shell      11 of total      14 pairs       1
                11    -4.977489    -14.852098     -4.091257     16.189460   :       1.0000
shell      12 of total      14 pairs       1
                12    10.582837     12.099176     -4.091257     16.586888   :       1.0000
shell      13 of total      14 pairs       1
                13   -12.757651    -10.360219     -4.091257     16.936062   :       1.0000
shell      14 of total      14 pairs       1
                14     2.802674     16.591055     -4.091257     17.316364   :       1.0000
center             site_B            number of pairs
    9 [O_8_2py]   1 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.802674      1.376461     -5.671791      6.474477   :       1.0000
shell       2 of total      14 pairs       1
                 2     4.977489     -3.115418     -5.671791      8.163972   :       1.0000
shell       3 of total      14 pairs       1
                 3     4.977489      5.868340     -5.671791      9.559395   :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.802674     -7.607297     -5.671791      9.894198   :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.802674     10.360219     -5.671791     12.139125   :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.582837     -3.115418     -5.671791     12.404494   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.582837      5.868340     -5.671791     13.364246   :       1.0000
shell       8 of total      14 pairs       1
                 8    12.757651      1.376461     -5.671791     14.029310   :       1.0000
shell       9 of total      14 pairs       1
                 9     4.977489    -12.099176     -5.671791     14.259546   :       1.0000
shell      10 of total      14 pairs       1
                10    12.757651     -7.607297     -5.671791     15.899618   :       1.0000
shell      11 of total      14 pairs       1
                11     4.977489     14.852098     -5.671791     16.659215   :       1.0000
shell      12 of total      14 pairs       1
                12   -10.582837    -12.099176     -5.671791     17.045694   :       1.0000
shell      13 of total      14 pairs       1
                13    12.757651     10.360219     -5.671791     17.385656   :       1.0000
shell      14 of total      14 pairs       1
                14    -2.802674    -16.591055     -5.671791     17.756331   :       1.0000
center             site_B            number of pairs
    9 [O_8_2py]   2 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.802674      1.376461      1.580534      3.499674   :       1.0000
shell       2 of total      14 pairs       1
                 2     4.977489     -3.115418      1.580534      6.081062   :       1.0000
shell       3 of total      14 pairs       1
                 3     4.977489      5.868340      1.580534      7.855629   :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.802674     -7.607297      1.580534      8.259784   :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.802674     10.360219      1.580534     10.848374   :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.582837     -3.115418      1.580534     11.144521   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.582837      5.868340      1.580534     12.203767   :       1.0000
shell       8 of total      14 pairs       1
                 8    12.757651      1.376461      1.580534     12.928666   :       1.0000
shell       9 of total      14 pairs       1
                 9     4.977489    -12.099176      1.580534     13.178146   :       1.0000
shell      10 of total      14 pairs       1
                10    12.757651     -7.607297      1.580534     14.937427   :       1.0000
shell      11 of total      14 pairs       1
                11     4.977489     14.852098      1.580534     15.743516   :       1.0000
shell      12 of total      14 pairs       1
                12   -10.582837    -12.099176      1.580534     16.151921   :       1.0000
shell      13 of total      14 pairs       1
                13    12.757651     10.360219      1.580534     16.510297   :       1.0000
shell      14 of total      14 pairs       1
                14    -2.802674    -16.591055      1.580534     16.900182   :       1.0000
center             site_B            number of pairs
    9 [O_8_2py]   3 Cr           15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.802674      1.376461    -10.693237     11.139791   :       1.0000
shell       2 of total      15 pairs       1
                 2     4.977489     -3.115418    -10.693237     12.199448   :       1.0000
shell       3 of total      15 pairs       1
                 3     4.977489      5.868340    -10.693237     13.174146   :       1.0000
shell       4 of total      15 pairs       1
                 4    -2.802674     -7.607297    -10.693237     13.419063   :       1.0000
shell       5 of total      15 pairs       1
                 5    -2.802674      1.376461     13.854306     14.201810   :       1.0000
shell       6 of total      15 pairs       1
                 6     4.977489     -3.115418     13.854306     15.047359   :       1.0000
shell       7 of total      15 pairs       1
                 7    -2.802674     10.360219    -10.693237     15.150394   :       1.0000
shell       8 of total      15 pairs       1
                 8   -10.582837     -3.115418    -10.693237     15.363840   :       1.0000
shell       9 of total      15 pairs       1
                 9     4.977489      5.868340     13.854306     15.847858   :       1.0000
shell      10 of total      15 pairs       1
                10    -2.802674     -7.607297     13.854306     16.052032   :       1.0000
shell      11 of total      15 pairs       1
                11   -10.582837      5.868340    -10.693237     16.148658   :       1.0000
shell      12 of total      15 pairs       1
                12    12.757651      1.376461    -10.693237     16.703222   :       1.0000
shell      13 of total      15 pairs       1
                13     4.977489    -12.099176    -10.693237     16.897064   :       1.0000
shell      14 of total      15 pairs       1
                14    -2.802674     10.360219     13.854306     17.525151   :       1.0000
shell      15 of total      15 pairs       1
                15   -10.582837     -3.115418     13.854306     17.709998   :       1.0000
center             site_B            number of pairs
    9 [O_8_2py]   4 Al           13
               no        px            py            pz           |p|               weight
max shells:      13
shell       1 of total      13 pairs       1
                 1    -2.802674      1.376461      6.601980      7.303134   :       1.0000
shell       2 of total      13 pairs       1
                 2     4.977489     -3.115418      6.601980      8.835573   :       1.0000
shell       3 of total      13 pairs       1
                 3     4.977489      5.868340      6.601980     10.138982   :       1.0000
shell       4 of total      13 pairs       1
                 4    -2.802674     -7.607297      6.601980     10.455242   :       1.0000
shell       5 of total      13 pairs       1
                 5    -2.802674     10.360219      6.601980     12.600606   :       1.0000
shell       6 of total      13 pairs       1
                 6   -10.582837     -3.115418      6.601980     12.856453   :       1.0000
shell       7 of total      13 pairs       1
                 7   -10.582837      5.868340      6.601980     13.784774   :       1.0000
shell       8 of total      13 pairs       1
                 8    12.757651      1.376461      6.601980     14.430470   :       1.0000
shell       9 of total      13 pairs       1
                 9     4.977489    -12.099176      6.601980     14.654405   :       1.0000
shell      10 of total      13 pairs       1
                10    12.757651     -7.607297      6.601980     16.254684   :       1.0000
shell      11 of total      13 pairs       1
                11     4.977489     14.852098      6.601980     16.998422   :       1.0000
shell      12 of total      13 pairs       1
                12   -10.582837    -12.099176      6.601980     17.377359   :       1.0000
shell      13 of total      13 pairs       1
                13    12.757651     10.360219      6.601980     17.710956   :       1.0000
center             site_B            number of pairs
    9 [O_8_2py]   5 Al           14
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     2.384101      1.376461      2.510641      3.725842   :       1.0000
shell       2 of total       9 pairs       1
                 2    -5.396061     -3.115418      2.510641      6.717635   :       1.0000
shell       3 of total       9 pairs       2
                 3    -5.396061      5.868340      2.510641      8.358123   :       1.0000
                 4     2.384101     -7.607297      2.510641      8.358123   :       1.0000
shell       4 of total       9 pairs       2
                 5     2.384101     10.360219      2.510641     10.923434   :       1.0000
                 6    10.164264     -3.115418      2.510641     10.923434   :       1.0000
shell       5 of total       9 pairs       1
                 7    10.164264      5.868340      2.510641     12.002208   :       1.0000
shell       6 of total       9 pairs       2
                 8   -13.176224      1.376461      2.510641     13.483725   :       1.0000
                 9    -5.396061    -12.099176      2.510641     13.483725   :       1.0000
shell       7 of total       9 pairs       1
                10   -13.176224     -7.607297      2.510641     15.420349   :       1.0000
shell       8 of total       9 pairs       2
                11    -5.396061     14.852098      2.510641     16.000176   :       1.0000
                12    10.164264    -12.099176      2.510641     16.000176   :       1.0000
shell       9 of total       9 pairs       2
                13   -13.176224     10.360219      2.510641     16.948461   :       1.0000
                14     2.384101    -16.591055      2.510641     16.948461   :       1.0000
center             site_B            number of pairs
    9 [O_8_2py]   6 Al           13
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     2.384101      1.376461      9.762967     10.143673   :       1.0000
shell       2 of total       9 pairs       1
                 2    -5.396061     -3.115418      9.762967     11.581832   :       1.0000
shell       3 of total       9 pairs       2
                 3    -5.396061      5.868340      9.762967     12.604381   :       1.0000
                 4     2.384101     -7.607297      9.762967     12.604381   :       1.0000
shell       4 of total       9 pairs       2
                 5     2.384101     10.360219      9.762967     14.433766   :       1.0000
                 6    10.164264     -3.115418      9.762967     14.433766   :       1.0000
shell       5 of total       9 pairs       1
                 7     2.384101      1.376461    -14.784576     15.038692   :       1.0000
shell       6 of total       9 pairs       1
                 8    10.164264      5.868340      9.762967     15.266473   :       1.0000
shell       7 of total       9 pairs       1
                 9    -5.396061     -3.115418    -14.784576     16.043908   :       1.0000
shell       8 of total       9 pairs       2
                10   -13.176224      1.376461      9.762967     16.456702   :       1.0000
                11    -5.396061    -12.099176      9.762967     16.456702   :       1.0000
shell       9 of total       9 pairs       2
                12    -5.396061      5.868340    -14.784576     16.796981   :       1.0000
                13     2.384101     -7.607297    -14.784576     16.796981   :       1.0000
center             site_B            number of pairs
    9 [O_8_2py]   7 Al           14
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     2.384101      1.376461     -2.510804      3.725953   :       1.0000
shell       2 of total       9 pairs       1
                 2    -5.396061     -3.115418     -2.510804      6.717696   :       1.0000
shell       3 of total       9 pairs       2
                 3    -5.396061      5.868340     -2.510804      8.358172   :       1.0000
                 4     2.384101     -7.607297     -2.510804      8.358172   :       1.0000
shell       4 of total       9 pairs       2
                 5     2.384101     10.360219     -2.510804     10.923471   :       1.0000
                 6    10.164264     -3.115418     -2.510804     10.923471   :       1.0000
shell       5 of total       9 pairs       1
                 7    10.164264      5.868340     -2.510804     12.002242   :       1.0000
shell       6 of total       9 pairs       2
                 8   -13.176224      1.376461     -2.510804     13.483756   :       1.0000
                 9    -5.396061    -12.099176     -2.510804     13.483756   :       1.0000
shell       7 of total       9 pairs       1
                10   -13.176224     -7.607297     -2.510804     15.420376   :       1.0000
shell       8 of total       9 pairs       2
                11    -5.396061     14.852098     -2.510804     16.000201   :       1.0000
                12    10.164264    -12.099176     -2.510804     16.000201   :       1.0000
shell       9 of total       9 pairs       2
                13   -13.176224     10.360219     -2.510804     16.948486   :       1.0000
                14     2.384101    -16.591055     -2.510804     16.948486   :       1.0000
center             site_B            number of pairs
    9 [O_8_2py]   8 Al           13
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     2.384101      1.376461     -9.763130     10.143831   :       1.0000
shell       2 of total       9 pairs       1
                 2    -5.396061     -3.115418     -9.763130     11.581970   :       1.0000
shell       3 of total       9 pairs       2
                 3    -5.396061      5.868340     -9.763130     12.604508   :       1.0000
                 4     2.384101     -7.607297     -9.763130     12.604508   :       1.0000
shell       4 of total       9 pairs       2
                 5     2.384101     10.360219     -9.763130     14.433877   :       1.0000
                 6    10.164264     -3.115418     -9.763130     14.433877   :       1.0000
shell       5 of total       9 pairs       1
                 7     2.384101      1.376461     14.784412     15.038531   :       1.0000
shell       6 of total       9 pairs       1
                 8    10.164264      5.868340     -9.763130     15.266578   :       1.0000
shell       7 of total       9 pairs       1
                 9    -5.396061     -3.115418     14.784412     16.043757   :       1.0000
shell       8 of total       9 pairs       2
                10   -13.176224      1.376461     -9.763130     16.456799   :       1.0000
                11    -5.396061    -12.099176     -9.763130     16.456799   :       1.0000
shell       9 of total       9 pairs       2
                12    -5.396061      5.868340     14.784412     16.796837   :       1.0000
                13     2.384101     -7.607297     14.784412     16.796837   :       1.0000
center             site_B            number of pairs
    9 [O_8_2py]   9 Al           15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -0.209286     -3.115418     10.693319     11.139869   :       1.0000
shell       2 of total      15 pairs       1
                 2    -0.209286      5.868340     10.693319     12.199520   :       1.0000
shell       3 of total      15 pairs       1
                 3     7.570876      1.376461     10.693319     13.174213   :       1.0000
shell       4 of total      15 pairs       1
                 4    -7.989449      1.376461     10.693319     13.419128   :       1.0000
shell       5 of total      15 pairs       1
                 5    -0.209286     -3.115418    -13.854224     14.201730   :       1.0000
shell       6 of total      15 pairs       1
                 6    -0.209286      5.868340    -13.854224     15.047283   :       1.0000
shell       7 of total      15 pairs       1
                 7     7.570876     -7.607297     10.693319     15.150452   :       1.0000
shell       8 of total      15 pairs       1
                 8    -7.989449     -7.607297     10.693319     15.363897   :       1.0000
shell       9 of total      15 pairs       1
                 9     7.570876      1.376461    -13.854224     15.847786   :       1.0000
shell      10 of total      15 pairs       1
                10    -7.989449      1.376461    -13.854224     16.051961   :       1.0000
shell      11 of total      15 pairs       1
                11    -0.209286    -12.099176     10.693319     16.148712   :       1.0000
shell      12 of total      15 pairs       1
                12     7.570876     10.360219     10.693319     16.703274   :       1.0000
shell      13 of total      15 pairs       1
                13    -7.989449     10.360219     10.693319     16.897115   :       1.0000
shell      14 of total      15 pairs       1
                14     7.570876     -7.607297    -13.854224     17.525086   :       1.0000
shell      15 of total      15 pairs       1
                15    -7.989449     -7.607297    -13.854224     17.709934   :       1.0000
center             site_B            number of pairs
    9 [O_8_2py]  10 Al           13
               no        px            py            pz           |p|               weight
max shells:      13
shell       1 of total      13 pairs       1
                 1    -0.209286     -3.115418     -6.601898      7.303060   :       1.0000
shell       2 of total      13 pairs       1
                 2    -0.209286      5.868340     -6.601898      8.835512   :       1.0000
shell       3 of total      13 pairs       1
                 3     7.570876      1.376461     -6.601898     10.138928   :       1.0000
shell       4 of total      13 pairs       1
                 4    -7.989449      1.376461     -6.601898     10.455190   :       1.0000
shell       5 of total      13 pairs       1
                 5     7.570876     -7.607297     -6.601898     12.600563   :       1.0000
shell       6 of total      13 pairs       1
                 6    -7.989449     -7.607297     -6.601898     12.856411   :       1.0000
shell       7 of total      13 pairs       1
                 7    -0.209286    -12.099176     -6.601898     13.784734   :       1.0000
shell       8 of total      13 pairs       1
                 8     7.570876     10.360219     -6.601898     14.430432   :       1.0000
shell       9 of total      13 pairs       1
                 9    -7.989449     10.360219     -6.601898     14.654368   :       1.0000
shell      10 of total      13 pairs       1
                10    -0.209286     14.852098     -6.601898     16.254651   :       1.0000
shell      11 of total      13 pairs       1
                11    15.351039     -3.115418     -6.601898     16.998390   :       1.0000
shell      12 of total      13 pairs       1
                12   -15.769612     -3.115418     -6.601898     17.377328   :       1.0000
shell      13 of total      13 pairs       1
                13    15.351039      5.868340     -6.601898     17.710925   :       1.0000
center             site_B            number of pairs
    9 [O_8_2py]  11 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209286     -3.115418      5.671873      6.474548   :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209286      5.868340      5.671873      8.164029   :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570876      1.376461      5.671873      9.559444   :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989449      1.376461      5.671873      9.894245   :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570876     -7.607297      5.671873     12.139163   :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989449     -7.607297      5.671873     12.404532   :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209286    -12.099176      5.671873     13.364281   :       1.0000
shell       8 of total      14 pairs       1
                 8     7.570876     10.360219      5.671873     14.029343   :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.989449     10.360219      5.671873     14.259579   :       1.0000
shell      10 of total      14 pairs       1
                10    -0.209286     14.852098      5.671873     15.899647   :       1.0000
shell      11 of total      14 pairs       1
                11    15.351039     -3.115418      5.671873     16.659243   :       1.0000
shell      12 of total      14 pairs       1
                12   -15.769612     -3.115418      5.671873     17.045722   :       1.0000
shell      13 of total      14 pairs       1
                13    15.351039      5.868340      5.671873     17.385683   :       1.0000
shell      14 of total      14 pairs       1
                14   -15.769612      5.868340      5.671873     17.756357   :       1.0000
center             site_B            number of pairs
    9 [O_8_2py]  12 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209286     -3.115418     -1.580453      3.499637   :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209286      5.868340     -1.580453      6.081040   :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570876      1.376461     -1.580453      7.855612   :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989449      1.376461     -1.580453      8.259768   :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570876     -7.607297     -1.580453     10.848362   :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989449     -7.607297     -1.580453     11.144509   :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209286    -12.099176     -1.580453     12.203757   :       1.0000
shell       8 of total      14 pairs       1
                 8     7.570876     10.360219     -1.580453     12.928656   :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.989449     10.360219     -1.580453     13.178136   :       1.0000
shell      10 of total      14 pairs       1
                10    -0.209286     14.852098     -1.580453     14.937418   :       1.0000
shell      11 of total      14 pairs       1
                11    15.351039     -3.115418     -1.580453     15.743508   :       1.0000
shell      12 of total      14 pairs       1
                12   -15.769612     -3.115418     -1.580453     16.151913   :       1.0000
shell      13 of total      14 pairs       1
                13    15.351039      5.868340     -1.580453     16.510289   :       1.0000
shell      14 of total      14 pairs       1
                14   -15.769612      5.868340     -1.580453     16.900175   :       1.0000
center             site_B            number of pairs
    9 [O_8_2py]  13 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.418832      0.000150     -8.182514      8.193226   :       1.0000
shell       2 of total      14 pairs       1
                 2     7.361331     -4.491729     -8.182514     11.887740   :       1.0000
shell       3 of total      14 pairs       1
                 3     7.361331      4.492029     -8.182514     11.887853   :       1.0000
shell       4 of total      14 pairs       1
                 4    -0.418832     -8.983608     -8.182514     12.158708   :       1.0000
shell       5 of total      14 pairs       1
                 5    -0.418832      8.983908     -8.182514     12.158929   :       1.0000
shell       6 of total      14 pairs       1
                 6    -8.198995     -4.491729     -8.182514     12.423876   :       1.0000
shell       7 of total      14 pairs       1
                 7    -8.198995      4.492029     -8.182514     12.423984   :       1.0000
shell       8 of total      14 pairs       1
                 8    -0.418832      0.000150     16.365028     16.370387   :       1.0000
shell       9 of total      14 pairs       1
                 9    15.141493      0.000150     -8.182514     17.210995   :       1.0000
shell      10 of total      14 pairs       1
                10     7.361331    -13.475487     -8.182514     17.399180   :       1.0000
shell      11 of total      14 pairs       1
                11     7.361331     13.475787     -8.182514     17.399412   :       1.0000
shell      12 of total      14 pairs       1
                12    -8.198995    -13.475487     -8.182514     17.769800   :       1.0000
shell      13 of total      14 pairs       1
                13    -8.198995     13.475787     -8.182514     17.770028   :       1.0000
shell      14 of total      14 pairs       1
                14   -15.979157      0.000150     -8.182514     17.952354   :       1.0000
center             site_B            number of pairs
    9 [O_8_2py]  14 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -5.186516      0.000150     -8.182514      9.687801   :       1.0000
shell       2 of total      15 pairs       1
                 2     2.593647     -4.491729     -8.182514      9.687940   :       1.0000
shell       3 of total      15 pairs       1
                 3     2.593647      4.492029     -8.182514      9.688078   :       1.0000
shell       4 of total      15 pairs       1
                 4    -5.186516     -8.983608     -8.182514     13.212066   :       1.0000
shell       5 of total      15 pairs       1
                 5    -5.186516      8.983908     -8.182514     13.212270   :       1.0000
shell       6 of total      15 pairs       1
                 6    10.373810      0.000150     -8.182514     13.212474   :       1.0000
shell       7 of total      15 pairs       1
                 7   -12.966678     -4.491729     -8.182514     15.976981   :       1.0000
shell       8 of total      15 pairs       1
                 8   -12.966678      4.492029     -8.182514     15.977065   :       1.0000
shell       9 of total      15 pairs       1
                 9     2.593647    -13.475487     -8.182514     15.977149   :       1.0000
shell      10 of total      15 pairs       1
                10    10.373810     -8.983608     -8.182514     15.977318   :       1.0000
shell      11 of total      15 pairs       1
                11     2.593647     13.475787     -8.182514     15.977402   :       1.0000
shell      12 of total      15 pairs       1
                12    10.373810      8.983908     -8.182514     15.977486   :       1.0000
shell      13 of total      15 pairs       1
                13    -5.186516      0.000150     16.365028     17.167239   :       1.0000
shell      14 of total      15 pairs       1
                14     2.593647     -4.491729     16.365028     17.167317   :       1.0000
shell      15 of total      15 pairs       1
                15     2.593647      4.492029     16.365028     17.167396   :       1.0000
center             site_B            number of pairs
    9 [O_8_2py]  15 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.802674      4.129085     -8.182514      9.584251   :       1.0000
shell       2 of total      15 pairs       1
                 2     4.977489     -0.362794     -8.182514      9.584391   :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.802674     -4.854673     -8.182514      9.918486   :       1.0000
shell       4 of total      15 pairs       1
                 4     4.977489      8.620964     -8.182514     12.886037   :       1.0000
shell       5 of total      15 pairs       1
                 5   -10.582837     -0.362794     -8.182514     13.382137   :       1.0000
shell       6 of total      15 pairs       1
                 6     4.977489     -9.346552     -8.182514     13.382338   :       1.0000
shell       7 of total      15 pairs       1
                 7    -2.802674     13.112843     -8.182514     15.708443   :       1.0000
shell       8 of total      15 pairs       1
                 8    12.757651      4.129085     -8.182514     15.708614   :       1.0000
shell       9 of total      15 pairs       1
                 9   -10.582837      8.620964     -8.182514     15.914490   :       1.0000
shell      10 of total      15 pairs       1
                10    12.757651     -4.854673     -8.182514     15.914743   :       1.0000
shell      11 of total      15 pairs       1
                11   -10.582837     -9.346552     -8.182514     16.318946   :       1.0000
shell      12 of total      15 pairs       1
                12    -2.802674    -13.838431     -8.182514     16.319029   :       1.0000
shell      13 of total      15 pairs       1
                13    -2.802674      4.129085     16.365028     17.109017   :       1.0000
shell      14 of total      15 pairs       1
                14     4.977489     -0.362794     16.365028     17.109096   :       1.0000
shell      15 of total      15 pairs       1
                15    -2.802674     -4.854673     16.365028     17.298468   :       1.0000
center             site_B            number of pairs
    9 [O_8_2py]  16 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593647     -1.739106      4.091257      5.146832   :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.186516      2.752773      4.091257      7.156542   :       1.0000
shell       3 of total      14 pairs       1
                 3     2.593647      7.244652      4.091257      8.714951   :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.186516     -6.230985      4.091257      9.080942   :       1.0000
shell       5 of total      14 pairs       1
                 5    10.373810      2.752773      4.091257     11.486169   :       1.0000
shell       6 of total      14 pairs       1
                 6     2.593647    -10.722864      4.091257     11.766274   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373810     -6.230985      4.091257     12.774172   :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.186516     11.736531      4.091257     13.467906   :       1.0000
shell       9 of total      14 pairs       1
                 9   -12.966678     -1.739106      4.091257     13.707575   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.966678      7.244652      4.091257     15.406431   :       1.0000
shell      11 of total      14 pairs       1
                11    10.373810     11.736531      4.091257     16.189517   :       1.0000
shell      12 of total      14 pairs       1
                12    -5.186516    -15.214743      4.091257     16.586945   :       1.0000
shell      13 of total      14 pairs       1
                13     2.593647     16.228410      4.091257     16.935958   :       1.0000
shell      14 of total      14 pairs       1
                14   -12.966678    -10.722864      4.091257     17.316262   :       1.0000
center             site_B            number of pairs
    9 [O_8_2py]  17 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.418832      2.752773      4.091257      4.948895   :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.418832     -6.230985      4.091257      7.465854   :       1.0000
shell       3 of total      14 pairs       1
                 3     7.361331     -1.739106      4.091257      8.599538   :       1.0000
shell       4 of total      14 pairs       1
                 4    -8.198995     -1.739106      4.091257      9.326649   :       1.0000
shell       5 of total      14 pairs       1
                 5     7.361331      7.244652      4.091257     11.109120   :       1.0000
shell       6 of total      14 pairs       1
                 6    -8.198995      7.244652      4.091257     11.681048   :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.418832     11.736531      4.091257     12.436236   :       1.0000
shell       8 of total      14 pairs       1
                 8     7.361331    -10.722864      4.091257     13.634786   :       1.0000
shell       9 of total      14 pairs       1
                 9    -8.198995    -10.722864      4.091257     14.104670   :       1.0000
shell      10 of total      14 pairs       1
                10    -0.418832    -15.214743      4.091257     15.760781   :       1.0000
shell      11 of total      14 pairs       1
                11    15.141493      2.752773      4.091257     15.924226   :       1.0000
shell      12 of total      14 pairs       1
                12   -15.979157      2.752773      4.091257     16.722728   :       1.0000
shell      13 of total      14 pairs       1
                13    15.141493     -6.230985      4.091257     16.876859   :       1.0000
shell      14 of total      14 pairs       1
                14   -15.979157     -6.230985      4.091257     17.632272   :       1.0000
center             site_B            number of pairs
    9 [O_8_2py]  18 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.802674     -1.376162      4.091257      5.146570   :       1.0000
shell       2 of total      14 pairs       1
                 2     4.977489      3.115717      4.091257      7.156918   :       1.0000
shell       3 of total      14 pairs       1
                 3     4.977489     -5.868041      4.091257      8.714797   :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.802674      7.607596      4.091257      9.081238   :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.802674    -10.359920      4.091257     11.485700   :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.582837      3.115717      4.091257     11.766159   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.582837     -5.868041      4.091257     12.773751   :       1.0000
shell       8 of total      14 pairs       1
                 8    12.757651     -1.376162      4.091257     13.468106   :       1.0000
shell       9 of total      14 pairs       1
                 9     4.977489     12.099475      4.091257     13.708066   :       1.0000
shell      10 of total      14 pairs       1
                10    12.757651      7.607596      4.091257     15.406868   :       1.0000
shell      11 of total      14 pairs       1
                11     4.977489    -14.851799      4.091257     16.189185   :       1.0000
shell      12 of total      14 pairs       1
                12   -10.582837     12.099475      4.091257     16.587107   :       1.0000
shell      13 of total      14 pairs       1
                13    12.757651    -10.359920      4.091257     16.935879   :       1.0000
shell      14 of total      14 pairs       1
                14    -2.802674     16.591354      4.091257     17.316651   :       1.0000
center             site_B            number of pairs
    9 [O_8_2py]  19 O            12
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     4.768202      0.000000      0.000000      4.768202   :       1.0000
shell       2 of total       7 pairs       2
                 2    -3.011960     -4.491879      0.000000      5.408224   :       1.0000
                 3    -3.011960      4.491879      0.000000      5.408224   :       1.0000
shell       3 of total       7 pairs       2
                 4     4.768202     -8.983758      0.000000     10.170726   :       1.0000
                 5     4.768202      8.983758      0.000000     10.170726   :       1.0000
shell       4 of total       7 pairs       1
                 6   -10.792123     -0.000000      0.000000     10.792123   :       1.0000
shell       5 of total       7 pairs       2
                 7    12.548365     -4.491879      0.000000     13.328107   :       1.0000
                 8    12.548365      4.491879      0.000000     13.328107   :       1.0000
shell       6 of total       7 pairs       2
                 9    -3.011960    -13.475637      0.000000     13.808139   :       1.0000
                10    -3.011960     13.475637      0.000000     13.808139   :       1.0000
shell       7 of total       7 pairs       2
                11   -10.792123     -8.983758      0.000000     14.042002   :       1.0000
                12   -10.792123      8.983758      0.000000     14.042002   :       1.0000
center             site_B            number of pairs
    9 [O_8_2py]  20 O            19
               no        px            py            pz           |p|               weight
max shells:       4
shell       1 of total       4 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :       1.0000
shell       2 of total       4 pairs       6
                 2    -7.780163     -4.491879      0.000000      8.983758   :       1.0000
                 3    -7.780163      4.491879      0.000000      8.983758   :       1.0000
                 4     0.000000     -8.983758      0.000000      8.983758   :       1.0000
                 5     0.000000      8.983758      0.000000      8.983758   :       1.0000
                 6     7.780163     -4.491879      0.000000      8.983758   :       1.0000
                 7     7.780163      4.491879      0.000000      8.983758   :       1.0000
shell       3 of total       4 pairs       6
                 8   -15.560325     -0.000000      0.000000     15.560325   :       1.0000
                 9    -7.780163    -13.475637      0.000000     15.560325   :       1.0000
                10    -7.780163     13.475637      0.000000     15.560325   :       1.0000
                11     7.780163    -13.475637      0.000000     15.560325   :       1.0000
                12     7.780163     13.475637      0.000000     15.560325   :       1.0000
                13    15.560325      0.000000      0.000000     15.560325   :       1.0000
shell       4 of total       4 pairs       6
                14   -15.560325     -8.983758      0.000000     17.967516   :       1.0000
                15   -15.560325      8.983758      0.000000     17.967516   :       1.0000
                16     0.000000    -17.967516      0.000000     17.967516   :       1.0000
                17     0.000000     17.967516      0.000000     17.967516   :       1.0000
                18    15.560325     -8.983758      0.000000     17.967516   :       1.0000
                19    15.560325      8.983758      0.000000     17.967516   :       1.0000
center             site_B            number of pairs
    9 [O_8_2py]  21 O            12
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     2.384101      4.129384      0.000000      4.768202   :       1.0000
shell       2 of total       7 pairs       2
                 2    -5.396061     -0.362495      0.000000      5.408224   :       1.0000
                 3     2.384101     -4.854374      0.000000      5.408224   :       1.0000
shell       3 of total       7 pairs       2
                 4    -5.396061      8.621263      0.000000     10.170726   :       1.0000
                 5    10.164264     -0.362495      0.000000     10.170726   :       1.0000
shell       4 of total       7 pairs       1
                 6    -5.396061     -9.346253      0.000000     10.792123   :       1.0000
shell       5 of total       7 pairs       2
                 7     2.384101     13.113142      0.000000     13.328107   :       1.0000
                 8    10.164264      8.621263      0.000000     13.328107   :       1.0000
shell       6 of total       7 pairs       2
                 9   -13.176224      4.129384      0.000000     13.808139   :       1.0000
                10    10.164264     -9.346253      0.000000     13.808139   :       1.0000
shell       7 of total       7 pairs       2
                11   -13.176224     -4.854374      0.000000     14.042002   :       1.0000
                12     2.384101    -13.838132      0.000000     14.042002   :       1.0000
center             site_B            number of pairs
    9 [O_8_2py]  22 O            14
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       2
                 1     0.000519      2.752623    -12.273771     12.578648   :       1.0000
                 2     0.000519      2.752623     12.273771     12.578648   :       1.0000
shell       2 of total       7 pairs       2
                 3     0.000519     -6.231135    -12.273771     13.764901   :       1.0000
                 4     0.000519     -6.231135     12.273771     13.764901   :       1.0000
shell       3 of total       7 pairs       2
                 5    -7.779644     -1.739256    -12.273771     14.635345   :       1.0000
                 6    -7.779644     -1.739256     12.273771     14.635345   :       1.0000
shell       4 of total       7 pairs       2
                 7     7.780681     -1.739256    -12.273771     14.635897   :       1.0000
                 8     7.780681     -1.739256     12.273771     14.635897   :       1.0000
shell       5 of total       7 pairs       2
                 9    -7.779644      7.244502    -12.273771     16.237338   :       1.0000
                10    -7.779644      7.244502     12.273771     16.237338   :       1.0000
shell       6 of total       7 pairs       2
                11     7.780681      7.244502    -12.273771     16.237835   :       1.0000
                12     7.780681      7.244502     12.273771     16.237835   :       1.0000
shell       7 of total       7 pairs       2
                13     0.000519     11.736381    -12.273771     16.981994   :       1.0000
                14     0.000519     11.736381     12.273771     16.981994   :       1.0000
center             site_B            number of pairs
    9 [O_8_2py]  23 O            18
               no        px            py            pz           |p|               weight
max shells:       6
shell       1 of total       6 pairs       2
                 1    -3.012479     -1.739256    -12.273771     12.757174   :       1.0000
                 2    -3.012479     -1.739256     12.273771     12.757174   :       1.0000
shell       2 of total       6 pairs       2
                 3     4.767684      2.752623    -12.273771     13.451885   :       1.0000
                 4     4.767684      2.752623     12.273771     13.451885   :       1.0000
shell       3 of total       6 pairs       4
                 5    -3.012479      7.244502    -12.273771     14.567200   :       1.0000
                 6    -3.012479      7.244502     12.273771     14.567200   :       1.0000
                 7     4.767684     -6.231135    -12.273771     14.567200   :       1.0000
                 8     4.767684     -6.231135     12.273771     14.567200   :       1.0000
shell       4 of total       6 pairs       4
                 9   -10.792642      2.752623    -12.273771     16.574182   :       1.0000
                10   -10.792642      2.752623     12.273771     16.574182   :       1.0000
                11    -3.012479    -10.723014    -12.273771     16.574182   :       1.0000
                12    -3.012479    -10.723014     12.273771     16.574182   :       1.0000
shell       5 of total       6 pairs       2
                13   -10.792642     -6.231135    -12.273771     17.491530   :       1.0000
                14   -10.792642     -6.231135     12.273771     17.491530   :       1.0000
shell       6 of total       6 pairs       4
                15     4.767684     11.736381    -12.273771     17.638563   :       1.0000
                16     4.767684     11.736381     12.273771     17.638563   :       1.0000
                17    12.547846     -1.739256    -12.273771     17.638563   :       1.0000
                18    12.547846     -1.739256     12.273771     17.638563   :       1.0000
center             site_B            number of pairs
    9 [O_8_2py]  24 O            14
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       2
                 1     2.384101     -1.375863    -12.273771     12.578648   :       1.0000
                 2     2.384101     -1.375863     12.273771     12.578648   :       1.0000
shell       2 of total       7 pairs       2
                 3    -5.396061      3.116016    -12.273771     13.764901   :       1.0000
                 4    -5.396061      3.116016     12.273771     13.764901   :       1.0000
shell       3 of total       7 pairs       2
                 5    -5.396061     -5.867742    -12.273771     14.635345   :       1.0000
                 6    -5.396061     -5.867742     12.273771     14.635345   :       1.0000
shell       4 of total       7 pairs       2
                 7     2.384101      7.607895    -12.273771     14.635897   :       1.0000
                 8     2.384101      7.607895     12.273771     14.635897   :       1.0000
shell       5 of total       7 pairs       2
                 9     2.384101    -10.359621    -12.273771     16.237338   :       1.0000
                10     2.384101    -10.359621     12.273771     16.237338   :       1.0000
shell       6 of total       7 pairs       2
                11    10.164264      3.116016    -12.273771     16.237835   :       1.0000
                12    10.164264      3.116016     12.273771     16.237835   :       1.0000
shell       7 of total       7 pairs       2
                13    10.164264     -5.867742    -12.273771     16.981994   :       1.0000
                14    10.164264     -5.867742     12.273771     16.981994   :       1.0000
center             site_B            number of pairs
    9 [O_8_2py]  25 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.174296     -4.491580      8.182514      9.584122   :       1.0000
shell       2 of total      15 pairs       1
                 2     2.174296      4.492178      8.182514      9.584402   :       1.0000
shell       3 of total      15 pairs       1
                 3    -5.605867      0.000299      8.182514      9.918633   :       1.0000
shell       4 of total      15 pairs       1
                 4     9.954459      0.000299      8.182514     12.885837   :       1.0000
shell       5 of total      15 pairs       1
                 5    -5.605867     -8.983459      8.182514     13.382145   :       1.0000
shell       6 of total      15 pairs       1
                 6    -5.605867      8.984057      8.182514     13.382547   :       1.0000
shell       7 of total      15 pairs       1
                 7     9.954459     -8.983459      8.182514     15.708193   :       1.0000
shell       8 of total      15 pairs       1
                 8     9.954459      8.984057      8.182514     15.708535   :       1.0000
shell       9 of total      15 pairs       1
                 9     2.174296    -13.475338      8.182514     15.914328   :       1.0000
shell      10 of total      15 pairs       1
                10     2.174296     13.475936      8.182514     15.914835   :       1.0000
shell      11 of total      15 pairs       1
                11   -13.386029     -4.491580      8.182514     16.319118   :       1.0000
shell      12 of total      15 pairs       1
                12   -13.386029      4.492178      8.182514     16.319283   :       1.0000
shell      13 of total      15 pairs       1
                13     2.174296     -4.491580    -16.365028     17.108945   :       1.0000
shell      14 of total      15 pairs       1
                14     2.174296      4.492178    -16.365028     17.109102   :       1.0000
shell      15 of total      15 pairs       1
                15    -5.605867      0.000299    -16.365028     17.298552   :       1.0000
center             site_B            number of pairs
    9 [O_8_2py]  26 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.592869     -4.491580      8.182514      9.687662   :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.592869      4.492178      8.182514      9.687940   :       1.0000
shell       3 of total      15 pairs       1
                 3     5.187294      0.000299      8.182514      9.688217   :       1.0000
shell       4 of total      15 pairs       1
                 4   -10.373032      0.000299      8.182514     13.211863   :       1.0000
shell       5 of total      15 pairs       1
                 5     5.187294     -8.983459      8.182514     13.212270   :       1.0000
shell       6 of total      15 pairs       1
                 6     5.187294      8.984057      8.182514     13.212677   :       1.0000
shell       7 of total      15 pairs       1
                 7   -10.373032     -8.983459      8.182514     15.976728   :       1.0000
shell       8 of total      15 pairs       1
                 8    -2.592869    -13.475338      8.182514     15.976897   :       1.0000
shell       9 of total      15 pairs       1
                 9   -10.373032      8.984057      8.182514     15.977065   :       1.0000
shell      10 of total      15 pairs       1
                10    -2.592869     13.475936      8.182514     15.977402   :       1.0000
shell      11 of total      15 pairs       1
                11    12.967456     -4.491580      8.182514     15.977570   :       1.0000
shell      12 of total      15 pairs       1
                12    12.967456      4.492178      8.182514     15.977739   :       1.0000
shell      13 of total      15 pairs       1
                13    -2.592869     -4.491580    -16.365028     17.167161   :       1.0000
shell      14 of total      15 pairs       1
                14    -2.592869      4.492178    -16.365028     17.167317   :       1.0000
shell      15 of total      15 pairs       1
                15     5.187294      0.000299    -16.365028     17.167474   :       1.0000
center             site_B            number of pairs
    9 [O_8_2py]  27 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209286     -0.363094      8.182514      8.193240   :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209286      8.620664      8.182514     11.887523   :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570876      4.128785      8.182514     11.887749   :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989449      4.128785      8.182514     12.158606   :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570876     -4.854973      8.182514     12.159049   :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989449     -4.854973      8.182514     12.423993   :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209286     -9.346852      8.182514     12.424209   :       1.0000
shell       8 of total      14 pairs       1
                 8    -0.209286     -0.363094    -16.365028     16.370394   :       1.0000
shell       9 of total      14 pairs       1
                 9     7.570876     13.112543      8.182514     17.210767   :       1.0000
shell      10 of total      14 pairs       1
                10    -7.989449     13.112543      8.182514     17.398955   :       1.0000
shell      11 of total      14 pairs       1
                11    15.351039     -0.363094      8.182514     17.399419   :       1.0000
shell      12 of total      14 pairs       1
                12   -15.769612     -0.363094      8.182514     17.769807   :       1.0000
shell      13 of total      14 pairs       1
                13     7.570876    -13.838731      8.182514     17.770261   :       1.0000
shell      14 of total      14 pairs       1
                14    -7.989449    -13.838731      8.182514     17.952585   :       1.0000
center             site_B            number of pairs
    9 [O_8_2py]  28 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593388     -1.738956     -4.091257      5.146651   :       1.0000
shell       2 of total      14 pairs       1
                 2     5.186775      2.752923     -4.091257      7.156787   :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.593388      7.244802     -4.091257      8.714998   :       1.0000
shell       4 of total      14 pairs       1
                 4     5.186775     -6.230835     -4.091257      9.080987   :       1.0000
shell       5 of total      14 pairs       1
                 5   -10.373550      2.752923     -4.091257     11.485970   :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.593388    -10.722714     -4.091257     11.766080   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373550     -6.230835     -4.091257     12.773889   :       1.0000
shell       8 of total      14 pairs       1
                 8     5.186775     11.736681     -4.091257     13.468136   :       1.0000
shell       9 of total      14 pairs       1
                 9    12.966938     -1.738956     -4.091257     13.707802   :       1.0000
shell      10 of total      14 pairs       1
                10    12.966938      7.244802     -4.091257     15.406720   :       1.0000
shell      11 of total      14 pairs       1
                11   -10.373550     11.736681     -4.091257     16.189460   :       1.0000
shell      12 of total      14 pairs       1
                12     5.186775    -15.214593     -4.091257     16.586888   :       1.0000
shell      13 of total      14 pairs       1
                13    -2.593388     16.228560     -4.091257     16.936062   :       1.0000
shell      14 of total      14 pairs       1
                14    12.966938    -10.722714     -4.091257     17.316364   :       1.0000
center             site_B            number of pairs
    9 [O_8_2py]  29 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.174815     -1.738956     -4.091257      4.948957   :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.605348      2.752923     -4.091257      7.465715   :       1.0000
shell       3 of total      14 pairs       1
                 3     2.174815      7.244802     -4.091257      8.599730   :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.605348     -6.230835     -4.091257      9.326393   :       1.0000
shell       5 of total      14 pairs       1
                 5     9.954977      2.752923     -4.091257     11.109390   :       1.0000
shell       6 of total      14 pairs       1
                 6     2.174815    -10.722714     -4.091257     11.680959   :       1.0000
shell       7 of total      14 pairs       1
                 7     9.954977     -6.230835     -4.091257     12.436369   :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.605348     11.736681     -4.091257     13.634808   :       1.0000
shell       9 of total      14 pairs       1
                 9   -13.385510     -1.738956     -4.091257     14.104405   :       1.0000
shell      10 of total      14 pairs       1
                10   -13.385510      7.244802     -4.091257     15.760629   :       1.0000
shell      11 of total      14 pairs       1
                11     9.954977     11.736681     -4.091257     15.924498   :       1.0000
shell      12 of total      14 pairs       1
                12    -5.605348    -15.214593     -4.091257     16.722504   :       1.0000
shell      13 of total      14 pairs       1
                13     2.174815     16.228560     -4.091257     16.877036   :       1.0000
shell      14 of total      14 pairs       1
                14   -13.385510    -10.722714     -4.091257     17.631984   :       1.0000
center             site_B            number of pairs
    9 [O_8_2py]  30 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209286      3.115418     -4.091257      5.146651   :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209286     -5.868340     -4.091257      7.156787   :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570876     -1.376461     -4.091257      8.714998   :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989449     -1.376461     -4.091257      9.080987   :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570876      7.607297     -4.091257     11.485970   :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989449      7.607297     -4.091257     11.766080   :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209286     12.099176     -4.091257     12.773889   :       1.0000
shell       8 of total      14 pairs       1
                 8     7.570876    -10.360219     -4.091257     13.468136   :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.989449    -10.360219     -4.091257     13.707802   :       1.0000
shell      10 of total      14 pairs       1
                10    -0.209286    -14.852098     -4.091257     15.406720   :       1.0000
shell      11 of total      14 pairs       1
                11    15.351039      3.115418     -4.091257     16.189460   :       1.0000
shell      12 of total      14 pairs       1
                12   -15.769612      3.115418     -4.091257     16.586888   :       1.0000
shell      13 of total      14 pairs       1
                13    15.351039     -5.868340     -4.091257     16.936062   :       1.0000
shell      14 of total      14 pairs       1
                14   -15.769612     -5.868340     -4.091257     17.316364   :       1.0000
center             site_B            number of pairs
   10 [O_9_2py]   1 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593388      1.738956     -5.671791      6.474477   :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.186775     -2.752923     -5.671791      8.163972   :       1.0000
shell       3 of total      14 pairs       1
                 3     2.593388     -7.244802     -5.671791      9.559395   :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.186775      6.230835     -5.671791      9.894198   :       1.0000
shell       5 of total      14 pairs       1
                 5    10.373550     -2.752923     -5.671791     12.139125   :       1.0000
shell       6 of total      14 pairs       1
                 6     2.593388     10.722714     -5.671791     12.404494   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373550      6.230835     -5.671791     13.364246   :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.186775    -11.736681     -5.671791     14.029310   :       1.0000
shell       9 of total      14 pairs       1
                 9   -12.966938      1.738956     -5.671791     14.259546   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.966938     -7.244802     -5.671791     15.899618   :       1.0000
shell      11 of total      14 pairs       1
                11    10.373550    -11.736681     -5.671791     16.659215   :       1.0000
shell      12 of total      14 pairs       1
                12    -5.186775     15.214593     -5.671791     17.045694   :       1.0000
shell      13 of total      14 pairs       1
                13     2.593388    -16.228560     -5.671791     17.385656   :       1.0000
shell      14 of total      14 pairs       1
                14   -12.966938     10.722714     -5.671791     17.756331   :       1.0000
center             site_B            number of pairs
   10 [O_9_2py]   2 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593388      1.738956      1.580534      3.499674   :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.186775     -2.752923      1.580534      6.081062   :       1.0000
shell       3 of total      14 pairs       1
                 3     2.593388     -7.244802      1.580534      7.855629   :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.186775      6.230835      1.580534      8.259784   :       1.0000
shell       5 of total      14 pairs       1
                 5    10.373550     -2.752923      1.580534     10.848374   :       1.0000
shell       6 of total      14 pairs       1
                 6     2.593388     10.722714      1.580534     11.144521   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373550      6.230835      1.580534     12.203767   :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.186775    -11.736681      1.580534     12.928666   :       1.0000
shell       9 of total      14 pairs       1
                 9   -12.966938      1.738956      1.580534     13.178146   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.966938     -7.244802      1.580534     14.937427   :       1.0000
shell      11 of total      14 pairs       1
                11    10.373550    -11.736681      1.580534     15.743516   :       1.0000
shell      12 of total      14 pairs       1
                12    -5.186775     15.214593      1.580534     16.151921   :       1.0000
shell      13 of total      14 pairs       1
                13     2.593388    -16.228560      1.580534     16.510297   :       1.0000
shell      14 of total      14 pairs       1
                14   -12.966938     10.722714      1.580534     16.900182   :       1.0000
center             site_B            number of pairs
   10 [O_9_2py]   3 Cr           15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.593388      1.738956    -10.693237     11.139791   :       1.0000
shell       2 of total      15 pairs       1
                 2    -5.186775     -2.752923    -10.693237     12.199448   :       1.0000
shell       3 of total      15 pairs       1
                 3     2.593388     -7.244802    -10.693237     13.174146   :       1.0000
shell       4 of total      15 pairs       1
                 4    -5.186775      6.230835    -10.693237     13.419063   :       1.0000
shell       5 of total      15 pairs       1
                 5     2.593388      1.738956     13.854306     14.201810   :       1.0000
shell       6 of total      15 pairs       1
                 6    -5.186775     -2.752923     13.854306     15.047359   :       1.0000
shell       7 of total      15 pairs       1
                 7    10.373550     -2.752923    -10.693237     15.150394   :       1.0000
shell       8 of total      15 pairs       1
                 8     2.593388     10.722714    -10.693237     15.363840   :       1.0000
shell       9 of total      15 pairs       1
                 9     2.593388     -7.244802     13.854306     15.847858   :       1.0000
shell      10 of total      15 pairs       1
                10    -5.186775      6.230835     13.854306     16.052032   :       1.0000
shell      11 of total      15 pairs       1
                11    10.373550      6.230835    -10.693237     16.148658   :       1.0000
shell      12 of total      15 pairs       1
                12    -5.186775    -11.736681    -10.693237     16.703222   :       1.0000
shell      13 of total      15 pairs       1
                13   -12.966938      1.738956    -10.693237     16.897064   :       1.0000
shell      14 of total      15 pairs       1
                14    10.373550     -2.752923     13.854306     17.525151   :       1.0000
shell      15 of total      15 pairs       1
                15     2.593388     10.722714     13.854306     17.709998   :       1.0000
center             site_B            number of pairs
   10 [O_9_2py]   4 Al           13
               no        px            py            pz           |p|               weight
max shells:      13
shell       1 of total      13 pairs       1
                 1     2.593388      1.738956      6.601980      7.303134   :       1.0000
shell       2 of total      13 pairs       1
                 2    -5.186775     -2.752923      6.601980      8.835573   :       1.0000
shell       3 of total      13 pairs       1
                 3     2.593388     -7.244802      6.601980     10.138982   :       1.0000
shell       4 of total      13 pairs       1
                 4    -5.186775      6.230835      6.601980     10.455242   :       1.0000
shell       5 of total      13 pairs       1
                 5    10.373550     -2.752923      6.601980     12.600606   :       1.0000
shell       6 of total      13 pairs       1
                 6     2.593388     10.722714      6.601980     12.856453   :       1.0000
shell       7 of total      13 pairs       1
                 7    10.373550      6.230835      6.601980     13.784774   :       1.0000
shell       8 of total      13 pairs       1
                 8    -5.186775    -11.736681      6.601980     14.430470   :       1.0000
shell       9 of total      13 pairs       1
                 9   -12.966938      1.738956      6.601980     14.654405   :       1.0000
shell      10 of total      13 pairs       1
                10   -12.966938     -7.244802      6.601980     16.254684   :       1.0000
shell      11 of total      13 pairs       1
                11    10.373550    -11.736681      6.601980     16.998422   :       1.0000
shell      12 of total      13 pairs       1
                12    -5.186775     15.214593      6.601980     17.377359   :       1.0000
shell      13 of total      13 pairs       1
                13     2.593388    -16.228560      6.601980     17.710956   :       1.0000
center             site_B            number of pairs
   10 [O_9_2py]   5 Al           14
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     0.000000     -2.752923      2.510641      3.725842   :       1.0000
shell       2 of total       9 pairs       1
                 2     0.000000      6.230835      2.510641      6.717635   :       1.0000
shell       3 of total       9 pairs       2
                 3    -7.780163      1.738956      2.510641      8.358123   :       1.0000
                 4     7.780163      1.738956      2.510641      8.358123   :       1.0000
shell       4 of total       9 pairs       2
                 5    -7.780163     -7.244802      2.510641     10.923434   :       1.0000
                 6     7.780163     -7.244802      2.510641     10.923434   :       1.0000
shell       5 of total       9 pairs       1
                 7     0.000000    -11.736681      2.510641     12.002208   :       1.0000
shell       6 of total       9 pairs       2
                 8    -7.780163     10.722714      2.510641     13.483725   :       1.0000
                 9     7.780163     10.722714      2.510641     13.483725   :       1.0000
shell       7 of total       9 pairs       1
                10     0.000000     15.214593      2.510641     15.420349   :       1.0000
shell       8 of total       9 pairs       2
                11   -15.560325     -2.752923      2.510641     16.000176   :       1.0000
                12    15.560325     -2.752923      2.510641     16.000176   :       1.0000
shell       9 of total       9 pairs       2
                13   -15.560325      6.230835      2.510641     16.948461   :       1.0000
                14    15.560325      6.230835      2.510641     16.948461   :       1.0000
center             site_B            number of pairs
   10 [O_9_2py]   6 Al           13
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     0.000000     -2.752923      9.762967     10.143673   :       1.0000
shell       2 of total       9 pairs       1
                 2     0.000000      6.230835      9.762967     11.581832   :       1.0000
shell       3 of total       9 pairs       2
                 3    -7.780163      1.738956      9.762967     12.604381   :       1.0000
                 4     7.780163      1.738956      9.762967     12.604381   :       1.0000
shell       4 of total       9 pairs       2
                 5    -7.780163     -7.244802      9.762967     14.433766   :       1.0000
                 6     7.780163     -7.244802      9.762967     14.433766   :       1.0000
shell       5 of total       9 pairs       1
                 7     0.000000     -2.752923    -14.784576     15.038692   :       1.0000
shell       6 of total       9 pairs       1
                 8     0.000000    -11.736681      9.762967     15.266473   :       1.0000
shell       7 of total       9 pairs       1
                 9     0.000000      6.230835    -14.784576     16.043908   :       1.0000
shell       8 of total       9 pairs       2
                10    -7.780163     10.722714      9.762967     16.456702   :       1.0000
                11     7.780163     10.722714      9.762967     16.456702   :       1.0000
shell       9 of total       9 pairs       2
                12    -7.780163      1.738956    -14.784576     16.796981   :       1.0000
                13     7.780163      1.738956    -14.784576     16.796981   :       1.0000
center             site_B            number of pairs
   10 [O_9_2py]   7 Al           14
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     0.000000     -2.752923     -2.510804      3.725953   :       1.0000
shell       2 of total       9 pairs       1
                 2     0.000000      6.230835     -2.510804      6.717696   :       1.0000
shell       3 of total       9 pairs       2
                 3    -7.780163      1.738956     -2.510804      8.358172   :       1.0000
                 4     7.780163      1.738956     -2.510804      8.358172   :       1.0000
shell       4 of total       9 pairs       2
                 5    -7.780163     -7.244802     -2.510804     10.923471   :       1.0000
                 6     7.780163     -7.244802     -2.510804     10.923471   :       1.0000
shell       5 of total       9 pairs       1
                 7     0.000000    -11.736681     -2.510804     12.002242   :       1.0000
shell       6 of total       9 pairs       2
                 8    -7.780163     10.722714     -2.510804     13.483756   :       1.0000
                 9     7.780163     10.722714     -2.510804     13.483756   :       1.0000
shell       7 of total       9 pairs       1
                10     0.000000     15.214593     -2.510804     15.420376   :       1.0000
shell       8 of total       9 pairs       2
                11   -15.560325     -2.752923     -2.510804     16.000201   :       1.0000
                12    15.560325     -2.752923     -2.510804     16.000201   :       1.0000
shell       9 of total       9 pairs       2
                13   -15.560325      6.230835     -2.510804     16.948486   :       1.0000
                14    15.560325      6.230835     -2.510804     16.948486   :       1.0000
center             site_B            number of pairs
   10 [O_9_2py]   8 Al           13
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     0.000000     -2.752923     -9.763130     10.143831   :       1.0000
shell       2 of total       9 pairs       1
                 2     0.000000      6.230835     -9.763130     11.581970   :       1.0000
shell       3 of total       9 pairs       2
                 3    -7.780163      1.738956     -9.763130     12.604508   :       1.0000
                 4     7.780163      1.738956     -9.763130     12.604508   :       1.0000
shell       4 of total       9 pairs       2
                 5    -7.780163     -7.244802     -9.763130     14.433877   :       1.0000
                 6     7.780163     -7.244802     -9.763130     14.433877   :       1.0000
shell       5 of total       9 pairs       1
                 7     0.000000     -2.752923     14.784412     15.038531   :       1.0000
shell       6 of total       9 pairs       1
                 8     0.000000    -11.736681     -9.763130     15.266578   :       1.0000
shell       7 of total       9 pairs       1
                 9     0.000000      6.230835     14.784412     16.043757   :       1.0000
shell       8 of total       9 pairs       2
                10    -7.780163     10.722714     -9.763130     16.456799   :       1.0000
                11     7.780163     10.722714     -9.763130     16.456799   :       1.0000
shell       9 of total       9 pairs       2
                12    -7.780163      1.738956     14.784412     16.796837   :       1.0000
                13     7.780163      1.738956     14.784412     16.796837   :       1.0000
center             site_B            number of pairs
   10 [O_9_2py]   9 Al           15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.593388      1.738956     10.693319     11.139869   :       1.0000
shell       2 of total      15 pairs       1
                 2     5.186775     -2.752923     10.693319     12.199520   :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.593388     -7.244802     10.693319     13.174213   :       1.0000
shell       4 of total      15 pairs       1
                 4     5.186775      6.230835     10.693319     13.419128   :       1.0000
shell       5 of total      15 pairs       1
                 5    -2.593388      1.738956    -13.854224     14.201730   :       1.0000
shell       6 of total      15 pairs       1
                 6     5.186775     -2.752923    -13.854224     15.047283   :       1.0000
shell       7 of total      15 pairs       1
                 7   -10.373550     -2.752923     10.693319     15.150452   :       1.0000
shell       8 of total      15 pairs       1
                 8    -2.593388     10.722714     10.693319     15.363897   :       1.0000
shell       9 of total      15 pairs       1
                 9    -2.593388     -7.244802    -13.854224     15.847786   :       1.0000
shell      10 of total      15 pairs       1
                10     5.186775      6.230835    -13.854224     16.051961   :       1.0000
shell      11 of total      15 pairs       1
                11   -10.373550      6.230835     10.693319     16.148712   :       1.0000
shell      12 of total      15 pairs       1
                12     5.186775    -11.736681     10.693319     16.703274   :       1.0000
shell      13 of total      15 pairs       1
                13    12.966938      1.738956     10.693319     16.897115   :       1.0000
shell      14 of total      15 pairs       1
                14   -10.373550     -2.752923    -13.854224     17.525086   :       1.0000
shell      15 of total      15 pairs       1
                15    -2.593388     10.722714    -13.854224     17.709934   :       1.0000
center             site_B            number of pairs
   10 [O_9_2py]  10 Al           13
               no        px            py            pz           |p|               weight
max shells:      13
shell       1 of total      13 pairs       1
                 1    -2.593388      1.738956     -6.601898      7.303060   :       1.0000
shell       2 of total      13 pairs       1
                 2     5.186775     -2.752923     -6.601898      8.835512   :       1.0000
shell       3 of total      13 pairs       1
                 3    -2.593388     -7.244802     -6.601898     10.138928   :       1.0000
shell       4 of total      13 pairs       1
                 4     5.186775      6.230835     -6.601898     10.455190   :       1.0000
shell       5 of total      13 pairs       1
                 5   -10.373550     -2.752923     -6.601898     12.600563   :       1.0000
shell       6 of total      13 pairs       1
                 6    -2.593388     10.722714     -6.601898     12.856411   :       1.0000
shell       7 of total      13 pairs       1
                 7   -10.373550      6.230835     -6.601898     13.784734   :       1.0000
shell       8 of total      13 pairs       1
                 8     5.186775    -11.736681     -6.601898     14.430432   :       1.0000
shell       9 of total      13 pairs       1
                 9    12.966938      1.738956     -6.601898     14.654368   :       1.0000
shell      10 of total      13 pairs       1
                10    12.966938     -7.244802     -6.601898     16.254651   :       1.0000
shell      11 of total      13 pairs       1
                11   -10.373550    -11.736681     -6.601898     16.998390   :       1.0000
shell      12 of total      13 pairs       1
                12     5.186775     15.214593     -6.601898     17.377328   :       1.0000
shell      13 of total      13 pairs       1
                13    -2.593388    -16.228560     -6.601898     17.710925   :       1.0000
center             site_B            number of pairs
   10 [O_9_2py]  11 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593388      1.738956      5.671873      6.474548   :       1.0000
shell       2 of total      14 pairs       1
                 2     5.186775     -2.752923      5.671873      8.164029   :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.593388     -7.244802      5.671873      9.559444   :       1.0000
shell       4 of total      14 pairs       1
                 4     5.186775      6.230835      5.671873      9.894245   :       1.0000
shell       5 of total      14 pairs       1
                 5   -10.373550     -2.752923      5.671873     12.139163   :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.593388     10.722714      5.671873     12.404532   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373550      6.230835      5.671873     13.364281   :       1.0000
shell       8 of total      14 pairs       1
                 8     5.186775    -11.736681      5.671873     14.029343   :       1.0000
shell       9 of total      14 pairs       1
                 9    12.966938      1.738956      5.671873     14.259579   :       1.0000
shell      10 of total      14 pairs       1
                10    12.966938     -7.244802      5.671873     15.899647   :       1.0000
shell      11 of total      14 pairs       1
                11   -10.373550    -11.736681      5.671873     16.659243   :       1.0000
shell      12 of total      14 pairs       1
                12     5.186775     15.214593      5.671873     17.045722   :       1.0000
shell      13 of total      14 pairs       1
                13    -2.593388    -16.228560      5.671873     17.385683   :       1.0000
shell      14 of total      14 pairs       1
                14    12.966938     10.722714      5.671873     17.756357   :       1.0000
center             site_B            number of pairs
   10 [O_9_2py]  12 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593388      1.738956     -1.580453      3.499637   :       1.0000
shell       2 of total      14 pairs       1
                 2     5.186775     -2.752923     -1.580453      6.081040   :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.593388     -7.244802     -1.580453      7.855612   :       1.0000
shell       4 of total      14 pairs       1
                 4     5.186775      6.230835     -1.580453      8.259768   :       1.0000
shell       5 of total      14 pairs       1
                 5   -10.373550     -2.752923     -1.580453     10.848362   :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.593388     10.722714     -1.580453     11.144509   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373550      6.230835     -1.580453     12.203757   :       1.0000
shell       8 of total      14 pairs       1
                 8     5.186775    -11.736681     -1.580453     12.928656   :       1.0000
shell       9 of total      14 pairs       1
                 9    12.966938      1.738956     -1.580453     13.178136   :       1.0000
shell      10 of total      14 pairs       1
                10    12.966938     -7.244802     -1.580453     14.937418   :       1.0000
shell      11 of total      14 pairs       1
                11   -10.373550    -11.736681     -1.580453     15.743508   :       1.0000
shell      12 of total      14 pairs       1
                12     5.186775     15.214593     -1.580453     16.151913   :       1.0000
shell      13 of total      14 pairs       1
                13    -2.593388    -16.228560     -1.580453     16.510289   :       1.0000
shell      14 of total      14 pairs       1
                14    12.966938     10.722714     -1.580453     16.900175   :       1.0000
center             site_B            number of pairs
   10 [O_9_2py]  13 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     4.977229      0.362644     -8.182514      9.584251   :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.802933     -4.129235     -8.182514      9.584391   :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.802933      4.854523     -8.182514      9.918486   :       1.0000
shell       4 of total      15 pairs       1
                 4     4.977229     -8.621114     -8.182514     12.886037   :       1.0000
shell       5 of total      15 pairs       1
                 5     4.977229      9.346402     -8.182514     13.382137   :       1.0000
shell       6 of total      15 pairs       1
                 6   -10.583096      0.362644     -8.182514     13.382338   :       1.0000
shell       7 of total      15 pairs       1
                 7    12.757392     -4.129235     -8.182514     15.708443   :       1.0000
shell       8 of total      15 pairs       1
                 8    -2.802933    -13.112993     -8.182514     15.708614   :       1.0000
shell       9 of total      15 pairs       1
                 9    12.757392      4.854523     -8.182514     15.914490   :       1.0000
shell      10 of total      15 pairs       1
                10   -10.583096     -8.621114     -8.182514     15.914743   :       1.0000
shell      11 of total      15 pairs       1
                11    -2.802933     13.838281     -8.182514     16.318946   :       1.0000
shell      12 of total      15 pairs       1
                12   -10.583096      9.346402     -8.182514     16.319029   :       1.0000
shell      13 of total      15 pairs       1
                13     4.977229      0.362644     16.365028     17.109017   :       1.0000
shell      14 of total      15 pairs       1
                14    -2.802933     -4.129235     16.365028     17.109096   :       1.0000
shell      15 of total      15 pairs       1
                15    -2.802933      4.854523     16.365028     17.298468   :       1.0000
center             site_B            number of pairs
   10 [O_9_2py]  14 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209546      0.362644     -8.182514      8.193226   :       1.0000
shell       2 of total      14 pairs       1
                 2    -7.570617     -4.129235     -8.182514     11.887740   :       1.0000
shell       3 of total      14 pairs       1
                 3     0.209546     -8.621114     -8.182514     11.887853   :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.570617      4.854523     -8.182514     12.158708   :       1.0000
shell       5 of total      14 pairs       1
                 5     7.989708     -4.129235     -8.182514     12.158929   :       1.0000
shell       6 of total      14 pairs       1
                 6     0.209546      9.346402     -8.182514     12.423876   :       1.0000
shell       7 of total      14 pairs       1
                 7     7.989708      4.854523     -8.182514     12.423984   :       1.0000
shell       8 of total      14 pairs       1
                 8     0.209546      0.362644     16.365028     16.370387   :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.570617    -13.112993     -8.182514     17.210995   :       1.0000
shell      10 of total      14 pairs       1
                10   -15.350780      0.362644     -8.182514     17.399180   :       1.0000
shell      11 of total      14 pairs       1
                11     7.989708    -13.112993     -8.182514     17.399412   :       1.0000
shell      12 of total      14 pairs       1
                12    -7.570617     13.838281     -8.182514     17.769800   :       1.0000
shell      13 of total      14 pairs       1
                13    15.769871      0.362644     -8.182514     17.770028   :       1.0000
shell      14 of total      14 pairs       1
                14     7.989708     13.838281     -8.182514     17.952354   :       1.0000
center             site_B            number of pairs
   10 [O_9_2py]  15 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.593388      4.491580     -8.182514      9.687801   :       1.0000
shell       2 of total      15 pairs       1
                 2    -5.186775     -0.000299     -8.182514      9.687940   :       1.0000
shell       3 of total      15 pairs       1
                 3     2.593388     -4.492178     -8.182514      9.688078   :       1.0000
shell       4 of total      15 pairs       1
                 4    -5.186775      8.983459     -8.182514     13.212066   :       1.0000
shell       5 of total      15 pairs       1
                 5    10.373550     -0.000299     -8.182514     13.212270   :       1.0000
shell       6 of total      15 pairs       1
                 6    -5.186775     -8.984057     -8.182514     13.212474   :       1.0000
shell       7 of total      15 pairs       1
                 7     2.593388     13.475338     -8.182514     15.976981   :       1.0000
shell       8 of total      15 pairs       1
                 8    10.373550      8.983459     -8.182514     15.977065   :       1.0000
shell       9 of total      15 pairs       1
                 9   -12.966938      4.491580     -8.182514     15.977149   :       1.0000
shell      10 of total      15 pairs       1
                10   -12.966938     -4.492178     -8.182514     15.977318   :       1.0000
shell      11 of total      15 pairs       1
                11    10.373550     -8.984057     -8.182514     15.977402   :       1.0000
shell      12 of total      15 pairs       1
                12     2.593388    -13.475936     -8.182514     15.977486   :       1.0000
shell      13 of total      15 pairs       1
                13     2.593388      4.491580     16.365028     17.167239   :       1.0000
shell      14 of total      15 pairs       1
                14    -5.186775     -0.000299     16.365028     17.167317   :       1.0000
shell      15 of total      15 pairs       1
                15     2.593388     -4.492178     16.365028     17.167396   :       1.0000
center             site_B            number of pairs
   10 [O_9_2py]  16 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209546      3.115268      4.091257      5.146570   :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209546     -5.868490      4.091257      7.156918   :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570617     -1.376611      4.091257      8.714797   :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989708     -1.376611      4.091257      9.081238   :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570617      7.607147      4.091257     11.485700   :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989708      7.607147      4.091257     11.766159   :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209546     12.099026      4.091257     12.773751   :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.570617    -10.360369      4.091257     13.468106   :       1.0000
shell       9 of total      14 pairs       1
                 9     7.989708    -10.360369      4.091257     13.708066   :       1.0000
shell      10 of total      14 pairs       1
                10     0.209546    -14.852248      4.091257     15.406868   :       1.0000
shell      11 of total      14 pairs       1
                11   -15.350780      3.115268      4.091257     16.189185   :       1.0000
shell      12 of total      14 pairs       1
                12    15.769871      3.115268      4.091257     16.587107   :       1.0000
shell      13 of total      14 pairs       1
                13   -15.350780     -5.868490      4.091257     16.935879   :       1.0000
shell      14 of total      14 pairs       1
                14    15.769871     -5.868490      4.091257     17.316651   :       1.0000
center             site_B            number of pairs
   10 [O_9_2py]  17 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.802933     -1.376611      4.091257      5.146832   :       1.0000
shell       2 of total      14 pairs       1
                 2     4.977229      3.115268      4.091257      7.156542   :       1.0000
shell       3 of total      14 pairs       1
                 3     4.977229     -5.868490      4.091257      8.714951   :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.802933      7.607147      4.091257      9.080942   :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.802933    -10.360369      4.091257     11.486169   :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.583096      3.115268      4.091257     11.766274   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.583096     -5.868490      4.091257     12.774172   :       1.0000
shell       8 of total      14 pairs       1
                 8    12.757392     -1.376611      4.091257     13.467906   :       1.0000
shell       9 of total      14 pairs       1
                 9     4.977229     12.099026      4.091257     13.707575   :       1.0000
shell      10 of total      14 pairs       1
                10    12.757392      7.607147      4.091257     15.406431   :       1.0000
shell      11 of total      14 pairs       1
                11     4.977229    -14.852248      4.091257     16.189517   :       1.0000
shell      12 of total      14 pairs       1
                12   -10.583096     12.099026      4.091257     16.586945   :       1.0000
shell      13 of total      14 pairs       1
                13    12.757392    -10.360369      4.091257     16.935958   :       1.0000
shell      14 of total      14 pairs       1
                14    -2.802933     16.590905      4.091257     17.316262   :       1.0000
center             site_B            number of pairs
   10 [O_9_2py]  18 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593388     -1.013667      4.091257      4.948895   :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.186775      3.478212      4.091257      7.465854   :       1.0000
shell       3 of total      14 pairs       1
                 3    -5.186775     -5.505546      4.091257      8.599538   :       1.0000
shell       4 of total      14 pairs       1
                 4     2.593388      7.970091      4.091257      9.326649   :       1.0000
shell       5 of total      14 pairs       1
                 5     2.593388     -9.997425      4.091257     11.109120   :       1.0000
shell       6 of total      14 pairs       1
                 6    10.373550      3.478212      4.091257     11.681048   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373550     -5.505546      4.091257     12.436236   :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.966938     -1.013667      4.091257     13.634786   :       1.0000
shell       9 of total      14 pairs       1
                 9    -5.186775     12.461970      4.091257     14.104670   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.966938      7.970091      4.091257     15.760781   :       1.0000
shell      11 of total      14 pairs       1
                11    -5.186775    -14.489304      4.091257     15.924226   :       1.0000
shell      12 of total      14 pairs       1
                12    10.373550     12.461970      4.091257     16.722728   :       1.0000
shell      13 of total      14 pairs       1
                13   -12.966938     -9.997425      4.091257     16.876859   :       1.0000
shell      14 of total      14 pairs       1
                14     2.593388     16.953849      4.091257     17.632272   :       1.0000
center             site_B            number of pairs
   10 [O_9_2py]  19 O            12
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     2.384101     -4.129384      0.000000      4.768202   :       1.0000
shell       2 of total       7 pairs       2
                 2    -5.396061      0.362495      0.000000      5.408224   :       1.0000
                 3     2.384101      4.854374      0.000000      5.408224   :       1.0000
shell       3 of total       7 pairs       2
                 4    -5.396061     -8.621263      0.000000     10.170726   :       1.0000
                 5    10.164264      0.362495      0.000000     10.170726   :       1.0000
shell       4 of total       7 pairs       1
                 6    -5.396061      9.346253      0.000000     10.792123   :       1.0000
shell       5 of total       7 pairs       2
                 7     2.384101    -13.113142      0.000000     13.328107   :       1.0000
                 8    10.164264     -8.621263      0.000000     13.328107   :       1.0000
shell       6 of total       7 pairs       2
                 9   -13.176224     -4.129384      0.000000     13.808139   :       1.0000
                10    10.164264      9.346253      0.000000     13.808139   :       1.0000
shell       7 of total       7 pairs       2
                11   -13.176224      4.854374      0.000000     14.042002   :       1.0000
                12     2.384101     13.838132      0.000000     14.042002   :       1.0000
center             site_B            number of pairs
   10 [O_9_2py]  20 O            12
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       1
                 1    -2.384101     -4.129384      0.000000      4.768202   :       1.0000
shell       2 of total       7 pairs       2
                 2    -2.384101      4.854374      0.000000      5.408224   :       1.0000
                 3     5.396061      0.362495      0.000000      5.408224   :       1.0000
shell       3 of total       7 pairs       2
                 4   -10.164264      0.362495      0.000000     10.170726   :       1.0000
                 5     5.396061     -8.621263      0.000000     10.170726   :       1.0000
shell       4 of total       7 pairs       1
                 6     5.396061      9.346253      0.000000     10.792123   :       1.0000
shell       5 of total       7 pairs       2
                 7   -10.164264     -8.621263      0.000000     13.328107   :       1.0000
                 8    -2.384101    -13.113142      0.000000     13.328107   :       1.0000
shell       6 of total       7 pairs       2
                 9   -10.164264      9.346253      0.000000     13.808139   :       1.0000
                10    13.176224     -4.129384      0.000000     13.808139   :       1.0000
shell       7 of total       7 pairs       2
                11    -2.384101     13.838132      0.000000     14.042002   :       1.0000
                12    13.176224      4.854374      0.000000     14.042002   :       1.0000
center             site_B            number of pairs
   10 [O_9_2py]  21 O            19
               no        px            py            pz           |p|               weight
max shells:       4
shell       1 of total       4 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :       1.0000
shell       2 of total       4 pairs       6
                 2    -7.780163     -4.491879      0.000000      8.983758   :       1.0000
                 3    -7.780163      4.491879      0.000000      8.983758   :       1.0000
                 4     0.000000     -8.983758      0.000000      8.983758   :       1.0000
                 5     0.000000      8.983758      0.000000      8.983758   :       1.0000
                 6     7.780163     -4.491879      0.000000      8.983758   :       1.0000
                 7     7.780163      4.491879      0.000000      8.983758   :       1.0000
shell       3 of total       4 pairs       6
                 8   -15.560325     -0.000000      0.000000     15.560325   :       1.0000
                 9    -7.780163    -13.475637      0.000000     15.560325   :       1.0000
                10    -7.780163     13.475637      0.000000     15.560325   :       1.0000
                11     7.780163    -13.475637      0.000000     15.560325   :       1.0000
                12     7.780163     13.475637      0.000000     15.560325   :       1.0000
                13    15.560325      0.000000      0.000000     15.560325   :       1.0000
shell       4 of total       4 pairs       6
                14   -15.560325     -8.983758      0.000000     17.967516   :       1.0000
                15   -15.560325      8.983758      0.000000     17.967516   :       1.0000
                16     0.000000    -17.967516      0.000000     17.967516   :       1.0000
                17     0.000000     17.967516      0.000000     17.967516   :       1.0000
                18    15.560325     -8.983758      0.000000     17.967516   :       1.0000
                19    15.560325      8.983758      0.000000     17.967516   :       1.0000
center             site_B            number of pairs
   10 [O_9_2py]  22 O            14
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       2
                 1    -2.383582     -1.376761    -12.273771     12.578648   :       1.0000
                 2    -2.383582     -1.376761     12.273771     12.578648   :       1.0000
shell       2 of total       7 pairs       2
                 3     5.396580      3.115118    -12.273771     13.764901   :       1.0000
                 4     5.396580      3.115118     12.273771     13.764901   :       1.0000
shell       3 of total       7 pairs       2
                 5    -2.383582      7.606997    -12.273771     14.635345   :       1.0000
                 6    -2.383582      7.606997     12.273771     14.635345   :       1.0000
shell       4 of total       7 pairs       2
                 7     5.396580     -5.868640    -12.273771     14.635897   :       1.0000
                 8     5.396580     -5.868640     12.273771     14.635897   :       1.0000
shell       5 of total       7 pairs       2
                 9   -10.163745      3.115118    -12.273771     16.237338   :       1.0000
                10   -10.163745      3.115118     12.273771     16.237338   :       1.0000
shell       6 of total       7 pairs       2
                11    -2.383582    -10.360519    -12.273771     16.237835   :       1.0000
                12    -2.383582    -10.360519     12.273771     16.237835   :       1.0000
shell       7 of total       7 pairs       2
                13   -10.163745     -5.868640    -12.273771     16.981994   :       1.0000
                14   -10.163745     -5.868640     12.273771     16.981994   :       1.0000
center             site_B            number of pairs
   10 [O_9_2py]  23 O            14
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       2
                 1     2.383582     -1.376761    -12.273771     12.578648   :       1.0000
                 2     2.383582     -1.376761     12.273771     12.578648   :       1.0000
shell       2 of total       7 pairs       2
                 3    -5.396580      3.115118    -12.273771     13.764901   :       1.0000
                 4    -5.396580      3.115118     12.273771     13.764901   :       1.0000
shell       3 of total       7 pairs       2
                 5     2.383582      7.606997    -12.273771     14.635345   :       1.0000
                 6     2.383582      7.606997     12.273771     14.635345   :       1.0000
shell       4 of total       7 pairs       2
                 7    -5.396580     -5.868640    -12.273771     14.635897   :       1.0000
                 8    -5.396580     -5.868640     12.273771     14.635897   :       1.0000
shell       5 of total       7 pairs       2
                 9    10.163745      3.115118    -12.273771     16.237338   :       1.0000
                10    10.163745      3.115118     12.273771     16.237338   :       1.0000
shell       6 of total       7 pairs       2
                11     2.383582    -10.360519    -12.273771     16.237835   :       1.0000
                12     2.383582    -10.360519     12.273771     16.237835   :       1.0000
shell       7 of total       7 pairs       2
                13    10.163745     -5.868640    -12.273771     16.981994   :       1.0000
                14    10.163745     -5.868640     12.273771     16.981994   :       1.0000
center             site_B            number of pairs
   10 [O_9_2py]  24 O            18
               no        px            py            pz           |p|               weight
max shells:       6
shell       1 of total       6 pairs       2
                 1     0.000000      3.478511    -12.273771     12.757174   :       1.0000
                 2     0.000000      3.478511     12.273771     12.757174   :       1.0000
shell       2 of total       6 pairs       2
                 3     0.000000     -5.505247    -12.273771     13.451885   :       1.0000
                 4     0.000000     -5.505247     12.273771     13.451885   :       1.0000
shell       3 of total       6 pairs       4
                 5    -7.780163     -1.013368    -12.273771     14.567200   :       1.0000
                 6    -7.780163     -1.013368     12.273771     14.567200   :       1.0000
                 7     7.780163     -1.013368    -12.273771     14.567200   :       1.0000
                 8     7.780163     -1.013368     12.273771     14.567200   :       1.0000
shell       4 of total       6 pairs       4
                 9    -7.780163      7.970390    -12.273771     16.574182   :       1.0000
                10    -7.780163      7.970390     12.273771     16.574182   :       1.0000
                11     7.780163      7.970390    -12.273771     16.574182   :       1.0000
                12     7.780163      7.970390     12.273771     16.574182   :       1.0000
shell       5 of total       6 pairs       2
                13     0.000000     12.462269    -12.273771     17.491530   :       1.0000
                14     0.000000     12.462269     12.273771     17.491530   :       1.0000
shell       6 of total       6 pairs       4
                15    -7.780163     -9.997126    -12.273771     17.638563   :       1.0000
                16    -7.780163     -9.997126     12.273771     17.638563   :       1.0000
                17     7.780163     -9.997126    -12.273771     17.638563   :       1.0000
                18     7.780163     -9.997126     12.273771     17.638563   :       1.0000
center             site_B            number of pairs
   10 [O_9_2py]  25 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209805      0.362794      8.182514      8.193240   :       1.0000
shell       2 of total      14 pairs       1
                 2     7.570358     -4.129085      8.182514     11.887523   :       1.0000
shell       3 of total      14 pairs       1
                 3    -0.209805     -8.620964      8.182514     11.887749   :       1.0000
shell       4 of total      14 pairs       1
                 4     7.570358      4.854673      8.182514     12.158606   :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.989968     -4.129085      8.182514     12.159049   :       1.0000
shell       6 of total      14 pairs       1
                 6    -0.209805      9.346552      8.182514     12.423993   :       1.0000
shell       7 of total      14 pairs       1
                 7    -7.989968      4.854673      8.182514     12.424209   :       1.0000
shell       8 of total      14 pairs       1
                 8    -0.209805      0.362794    -16.365028     16.370394   :       1.0000
shell       9 of total      14 pairs       1
                 9     7.570358    -13.112843      8.182514     17.210767   :       1.0000
shell      10 of total      14 pairs       1
                10    15.350520      0.362794      8.182514     17.398955   :       1.0000
shell      11 of total      14 pairs       1
                11    -7.989968    -13.112843      8.182514     17.399419   :       1.0000
shell      12 of total      14 pairs       1
                12     7.570358     13.838431      8.182514     17.769807   :       1.0000
shell      13 of total      14 pairs       1
                13   -15.770130      0.362794      8.182514     17.770261   :       1.0000
shell      14 of total      14 pairs       1
                14    -7.989968     13.838431      8.182514     17.952585   :       1.0000
center             site_B            number of pairs
   10 [O_9_2py]  26 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -4.976970      0.362794      8.182514      9.584122   :       1.0000
shell       2 of total      15 pairs       1
                 2     2.803193     -4.129085      8.182514      9.584402   :       1.0000
shell       3 of total      15 pairs       1
                 3     2.803193      4.854673      8.182514      9.918633   :       1.0000
shell       4 of total      15 pairs       1
                 4    -4.976970     -8.620964      8.182514     12.885837   :       1.0000
shell       5 of total      15 pairs       1
                 5    -4.976970      9.346552      8.182514     13.382145   :       1.0000
shell       6 of total      15 pairs       1
                 6    10.583355      0.362794      8.182514     13.382547   :       1.0000
shell       7 of total      15 pairs       1
                 7   -12.757133     -4.129085      8.182514     15.708193   :       1.0000
shell       8 of total      15 pairs       1
                 8     2.803193    -13.112843      8.182514     15.708535   :       1.0000
shell       9 of total      15 pairs       1
                 9   -12.757133      4.854673      8.182514     15.914328   :       1.0000
shell      10 of total      15 pairs       1
                10    10.583355     -8.620964      8.182514     15.914835   :       1.0000
shell      11 of total      15 pairs       1
                11     2.803193     13.838431      8.182514     16.319118   :       1.0000
shell      12 of total      15 pairs       1
                12    10.583355      9.346552      8.182514     16.319283   :       1.0000
shell      13 of total      15 pairs       1
                13    -4.976970      0.362794    -16.365028     17.108945   :       1.0000
shell      14 of total      15 pairs       1
                14     2.803193     -4.129085    -16.365028     17.109102   :       1.0000
shell      15 of total      15 pairs       1
                15     2.803193      4.854673    -16.365028     17.298552   :       1.0000
center             site_B            number of pairs
   10 [O_9_2py]  27 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.593388      4.491280      8.182514      9.687662   :       1.0000
shell       2 of total      15 pairs       1
                 2     5.186775     -0.000599      8.182514      9.687940   :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.593388     -4.492478      8.182514      9.688217   :       1.0000
shell       4 of total      15 pairs       1
                 4     5.186775      8.983159      8.182514     13.211863   :       1.0000
shell       5 of total      15 pairs       1
                 5   -10.373550     -0.000599      8.182514     13.212270   :       1.0000
shell       6 of total      15 pairs       1
                 6     5.186775     -8.984357      8.182514     13.212677   :       1.0000
shell       7 of total      15 pairs       1
                 7    -2.593388     13.475038      8.182514     15.976728   :       1.0000
shell       8 of total      15 pairs       1
                 8   -10.373550      8.983159      8.182514     15.976897   :       1.0000
shell       9 of total      15 pairs       1
                 9    12.966938      4.491280      8.182514     15.977065   :       1.0000
shell      10 of total      15 pairs       1
                10    12.966938     -4.492478      8.182514     15.977402   :       1.0000
shell      11 of total      15 pairs       1
                11   -10.373550     -8.984357      8.182514     15.977570   :       1.0000
shell      12 of total      15 pairs       1
                12    -2.593388    -13.476236      8.182514     15.977739   :       1.0000
shell      13 of total      15 pairs       1
                13    -2.593388      4.491280    -16.365028     17.167161   :       1.0000
shell      14 of total      15 pairs       1
                14     5.186775     -0.000599    -16.365028     17.167317   :       1.0000
shell      15 of total      15 pairs       1
                15    -2.593388     -4.492478    -16.365028     17.167474   :       1.0000
center             site_B            number of pairs
   10 [O_9_2py]  28 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.802674     -1.376461     -4.091257      5.146651   :       1.0000
shell       2 of total      14 pairs       1
                 2    -4.977489      3.115418     -4.091257      7.156787   :       1.0000
shell       3 of total      14 pairs       1
                 3    -4.977489     -5.868340     -4.091257      8.714998   :       1.0000
shell       4 of total      14 pairs       1
                 4     2.802674      7.607297     -4.091257      9.080987   :       1.0000
shell       5 of total      14 pairs       1
                 5     2.802674    -10.360219     -4.091257     11.485970   :       1.0000
shell       6 of total      14 pairs       1
                 6    10.582837      3.115418     -4.091257     11.766080   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.582837     -5.868340     -4.091257     12.773889   :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.757651     -1.376461     -4.091257     13.468136   :       1.0000
shell       9 of total      14 pairs       1
                 9    -4.977489     12.099176     -4.091257     13.707802   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.757651      7.607297     -4.091257     15.406720   :       1.0000
shell      11 of total      14 pairs       1
                11    -4.977489    -14.852098     -4.091257     16.189460   :       1.0000
shell      12 of total      14 pairs       1
                12    10.582837     12.099176     -4.091257     16.586888   :       1.0000
shell      13 of total      14 pairs       1
                13   -12.757651    -10.360219     -4.091257     16.936062   :       1.0000
shell      14 of total      14 pairs       1
                14     2.802674     16.591055     -4.091257     17.316364   :       1.0000
center             site_B            number of pairs
   10 [O_9_2py]  29 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209286      3.115418     -4.091257      5.146651   :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209286     -5.868340     -4.091257      7.156787   :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570876     -1.376461     -4.091257      8.714998   :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989449     -1.376461     -4.091257      9.080987   :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570876      7.607297     -4.091257     11.485970   :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989449      7.607297     -4.091257     11.766080   :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209286     12.099176     -4.091257     12.773889   :       1.0000
shell       8 of total      14 pairs       1
                 8     7.570876    -10.360219     -4.091257     13.468136   :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.989449    -10.360219     -4.091257     13.707802   :       1.0000
shell      10 of total      14 pairs       1
                10    -0.209286    -14.852098     -4.091257     15.406720   :       1.0000
shell      11 of total      14 pairs       1
                11    15.351039      3.115418     -4.091257     16.189460   :       1.0000
shell      12 of total      14 pairs       1
                12   -15.769612      3.115418     -4.091257     16.586888   :       1.0000
shell      13 of total      14 pairs       1
                13    15.351039     -5.868340     -4.091257     16.936062   :       1.0000
shell      14 of total      14 pairs       1
                14   -15.769612     -5.868340     -4.091257     17.316364   :       1.0000
center             site_B            number of pairs
   10 [O_9_2py]  30 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593388     -1.013967     -4.091257      4.948957   :       1.0000
shell       2 of total      14 pairs       1
                 2     5.186775      3.477912     -4.091257      7.465715   :       1.0000
shell       3 of total      14 pairs       1
                 3     5.186775     -5.505846     -4.091257      8.599730   :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.593388      7.969791     -4.091257      9.326393   :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.593388     -9.997725     -4.091257     11.109390   :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.373550      3.477912     -4.091257     11.680959   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373550     -5.505846     -4.091257     12.436369   :       1.0000
shell       8 of total      14 pairs       1
                 8    12.966938     -1.013967     -4.091257     13.634808   :       1.0000
shell       9 of total      14 pairs       1
                 9     5.186775     12.461670     -4.091257     14.104405   :       1.0000
shell      10 of total      14 pairs       1
                10    12.966938      7.969791     -4.091257     15.760629   :       1.0000
shell      11 of total      14 pairs       1
                11     5.186775    -14.489604     -4.091257     15.924498   :       1.0000
shell      12 of total      14 pairs       1
                12   -10.373550     12.461670     -4.091257     16.722504   :       1.0000
shell      13 of total      14 pairs       1
                13    12.966938     -9.997725     -4.091257     16.877036   :       1.0000
shell      14 of total      14 pairs       1
                14    -2.593388     16.953549     -4.091257     17.631984   :       1.0000
center             site_B            number of pairs
   11 [O_10_2py]   1 Al           13
               no        px            py            pz           |p|               weight
max shells:      13
shell       1 of total      13 pairs       1
                 1    -2.803193     -1.376162      6.601980      7.303276   :       1.0000
shell       2 of total      13 pairs       1
                 2     4.976970      3.115717      6.601980      8.835387   :       1.0000
shell       3 of total      13 pairs       1
                 3     4.976970     -5.868041      6.601980     10.138554   :       1.0000
shell       4 of total      13 pairs       1
                 4    -2.803193      7.607596      6.601980     10.455599   :       1.0000
shell       5 of total      13 pairs       1
                 5    -2.803193    -10.359920      6.601980     12.600475   :       1.0000
shell       6 of total      13 pairs       1
                 6   -10.583355      3.115717      6.601980     12.856953   :       1.0000
shell       7 of total      13 pairs       1
                 7   -10.583355     -5.868041      6.601980     13.785044   :       1.0000
shell       8 of total      13 pairs       1
                 8    12.757133     -1.376162      6.601980     14.429982   :       1.0000
shell       9 of total      13 pairs       1
                 9     4.976970     12.099475      6.601980     14.654476   :       1.0000
shell      10 of total      13 pairs       1
                10    12.757133      7.607596      6.601980     16.254417   :       1.0000
shell      11 of total      13 pairs       1
                11     4.976970    -14.851799      6.601980     16.998009   :       1.0000
shell      12 of total      13 pairs       1
                12   -10.583355     12.099475      6.601980     17.377884   :       1.0000
shell      13 of total      13 pairs       1
                13    12.757133    -10.359920      6.601980     17.710407   :       1.0000
center             site_B            number of pairs
   11 [O_10_2py]   2 Al           15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.803193     -1.376162    -10.693237     11.139884   :       1.0000
shell       2 of total      15 pairs       1
                 2     4.976970      3.115717    -10.693237     12.199313   :       1.0000
shell       3 of total      15 pairs       1
                 3     4.976970     -5.868041    -10.693237     13.173817   :       1.0000
shell       4 of total      15 pairs       1
                 4    -2.803193      7.607596    -10.693237     13.419341   :       1.0000
shell       5 of total      15 pairs       1
                 5    -2.803193     -1.376162     13.854306     14.201883   :       1.0000
shell       6 of total      15 pairs       1
                 6     4.976970      3.115717     13.854306     15.047249   :       1.0000
shell       7 of total      15 pairs       1
                 7    -2.803193    -10.359920    -10.693237     15.150285   :       1.0000
shell       8 of total      15 pairs       1
                 8   -10.583355      3.115717    -10.693237     15.364258   :       1.0000
shell       9 of total      15 pairs       1
                 9     4.976970     -5.868041     13.854306     15.847584   :       1.0000
shell      10 of total      15 pairs       1
                10    -2.803193      7.607596     13.854306     16.052264   :       1.0000
shell      11 of total      15 pairs       1
                11   -10.583355     -5.868041    -10.693237     16.148889   :       1.0000
shell      12 of total      15 pairs       1
                12    12.757133     -1.376162    -10.693237     16.702801   :       1.0000
shell      13 of total      15 pairs       1
                13     4.976970     12.099475    -10.693237     16.897125   :       1.0000
shell      14 of total      15 pairs       1
                14    -2.803193    -10.359920     13.854306     17.525057   :       1.0000
shell      15 of total      15 pairs       1
                15   -10.583355      3.115717     13.854306     17.710361   :       1.0000
center             site_B            number of pairs
   11 [O_10_2py]   3 Cr           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.803193     -1.376162      1.580534      3.499971   :       1.0000
shell       2 of total      14 pairs       1
                 2     4.976970      3.115717      1.580534      6.080790   :       1.0000
shell       3 of total      14 pairs       1
                 3     4.976970     -5.868041      1.580534      7.855076   :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.803193      7.607596      1.580534      8.260236   :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.803193    -10.359920      1.580534     10.848222   :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.583355      3.115717      1.580534     11.145097   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.583355     -5.868041      1.580534     12.204073   :       1.0000
shell       8 of total      14 pairs       1
                 8    12.757133     -1.376162      1.580534     12.928122   :       1.0000
shell       9 of total      14 pairs       1
                 9     4.976970     12.099475      1.580534     13.178225   :       1.0000
shell      10 of total      14 pairs       1
                10    12.757133      7.607596      1.580534     14.937136   :       1.0000
shell      11 of total      14 pairs       1
                11     4.976970    -14.851799      1.580534     15.743070   :       1.0000
shell      12 of total      14 pairs       1
                12   -10.583355     12.099475      1.580534     16.152486   :       1.0000
shell      13 of total      14 pairs       1
                13    12.757133    -10.359920      1.580534     16.509708   :       1.0000
shell      14 of total      14 pairs       1
                14    -2.803193     16.591354      1.580534     16.900562   :       1.0000
center             site_B            number of pairs
   11 [O_10_2py]   4 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.803193     -1.376162     -5.671791      6.474637   :       1.0000
shell       2 of total      14 pairs       1
                 2     4.976970      3.115717     -5.671791      8.163770   :       1.0000
shell       3 of total      14 pairs       1
                 3     4.976970     -5.868041     -5.671791      9.558941   :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.803193      7.607596     -5.671791      9.894576   :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.803193    -10.359920     -5.671791     12.138989   :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.583355      3.115717     -5.671791     12.405012   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.583355     -5.868041     -5.671791     13.364525   :       1.0000
shell       8 of total      14 pairs       1
                 8    12.757133     -1.376162     -5.671791     14.028809   :       1.0000
shell       9 of total      14 pairs       1
                 9     4.976970     12.099475     -5.671791     14.259619   :       1.0000
shell      10 of total      14 pairs       1
                10    12.757133      7.607596     -5.671791     15.899345   :       1.0000
shell      11 of total      14 pairs       1
                11     4.976970    -14.851799     -5.671791     16.658793   :       1.0000
shell      12 of total      14 pairs       1
                12   -10.583355     12.099475     -5.671791     17.046229   :       1.0000
shell      13 of total      14 pairs       1
                13    12.757133    -10.359920     -5.671791     17.385097   :       1.0000
shell      14 of total      14 pairs       1
                14    -2.803193     16.591354     -5.671791     17.756693   :       1.0000
center             site_B            number of pairs
   11 [O_10_2py]   5 Al           13
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     2.383582     -1.376162     -9.763130     10.143668   :       1.0000
shell       2 of total       9 pairs       1
                 2    -5.396580      3.115717     -9.763130     11.582292   :       1.0000
shell       3 of total       9 pairs       2
                 3    -5.396580     -5.868041     -9.763130     12.604590   :       1.0000
                 4     2.383582      7.607596     -9.763130     12.604590   :       1.0000
shell       4 of total       9 pairs       2
                 5     2.383582    -10.359920     -9.763130     14.433576   :       1.0000
                 6    10.163745      3.115717     -9.763130     14.433576   :       1.0000
shell       5 of total       9 pairs       1
                 7     2.383582     -1.376162     14.784412     15.038422   :       1.0000
shell       6 of total       9 pairs       1
                 8    10.163745     -5.868041     -9.763130     15.266117   :       1.0000
shell       7 of total       9 pairs       1
                 9    -5.396580      3.115717     14.784412     16.043990   :       1.0000
shell       8 of total       9 pairs       2
                10   -13.176743     -1.376162     -9.763130     16.457190   :       1.0000
                11    -5.396580     12.099475     -9.763130     16.457190   :       1.0000
shell       9 of total       9 pairs       2
                12    -5.396580     -5.868041     14.784412     16.796899   :       1.0000
                13     2.383582      7.607596     14.784412     16.796899   :       1.0000
center             site_B            number of pairs
   11 [O_10_2py]   6 Al           14
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     2.383582     -1.376162     -2.510804      3.725510   :       1.0000
shell       2 of total       9 pairs       1
                 2    -5.396580      3.115717     -2.510804      6.718252   :       1.0000
shell       3 of total       9 pairs       2
                 3    -5.396580     -5.868041     -2.510804      8.358297   :       1.0000
                 4     2.383582      7.607596     -2.510804      8.358297   :       1.0000
shell       4 of total       9 pairs       2
                 5     2.383582    -10.359920     -2.510804     10.923074   :       1.0000
                 6    10.163745      3.115717     -2.510804     10.923074   :       1.0000
shell       5 of total       9 pairs       1
                 7    10.163745     -5.868041     -2.510804     12.001657   :       1.0000
shell       6 of total       9 pairs       2
                 8   -13.176743     -1.376162     -2.510804     13.484232   :       1.0000
                 9    -5.396580     12.099475     -2.510804     13.484232   :       1.0000
shell       7 of total       9 pairs       1
                10   -13.176743      7.607596     -2.510804     15.420966   :       1.0000
shell       8 of total       9 pairs       2
                11    -5.396580    -14.851799     -2.510804     16.000098   :       1.0000
                12    10.163745     12.099475     -2.510804     16.000098   :       1.0000
shell       9 of total       9 pairs       2
                13   -13.176743    -10.359920     -2.510804     16.948706   :       1.0000
                14     2.383582     16.591354     -2.510804     16.948706   :       1.0000
center             site_B            number of pairs
   11 [O_10_2py]   7 Al           13
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     2.383582     -1.376162      9.762967     10.143511   :       1.0000
shell       2 of total       9 pairs       1
                 2    -5.396580      3.115717      9.762967     11.582154   :       1.0000
shell       3 of total       9 pairs       2
                 3    -5.396580     -5.868041      9.762967     12.604464   :       1.0000
                 4     2.383582      7.607596      9.762967     12.604464   :       1.0000
shell       4 of total       9 pairs       2
                 5     2.383582    -10.359920      9.762967     14.433466   :       1.0000
                 6    10.163745      3.115717      9.762967     14.433466   :       1.0000
shell       5 of total       9 pairs       1
                 7     2.383582     -1.376162    -14.784576     15.038583   :       1.0000
shell       6 of total       9 pairs       1
                 8    10.163745     -5.868041      9.762967     15.266013   :       1.0000
shell       7 of total       9 pairs       1
                 9    -5.396580      3.115717    -14.784576     16.044141   :       1.0000
shell       8 of total       9 pairs       2
                10   -13.176743     -1.376162      9.762967     16.457092   :       1.0000
                11    -5.396580     12.099475      9.762967     16.457092   :       1.0000
shell       9 of total       9 pairs       2
                12    -5.396580     -5.868041    -14.784576     16.797043   :       1.0000
                13     2.383582      7.607596    -14.784576     16.797043   :       1.0000
center             site_B            number of pairs
   11 [O_10_2py]   8 Al           14
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     2.383582     -1.376162      2.510641      3.725400   :       1.0000
shell       2 of total       9 pairs       1
                 2    -5.396580      3.115717      2.510641      6.718191   :       1.0000
shell       3 of total       9 pairs       2
                 3    -5.396580     -5.868041      2.510641      8.358247   :       1.0000
                 4     2.383582      7.607596      2.510641      8.358247   :       1.0000
shell       4 of total       9 pairs       2
                 5     2.383582    -10.359920      2.510641     10.923036   :       1.0000
                 6    10.163745      3.115717      2.510641     10.923036   :       1.0000
shell       5 of total       9 pairs       1
                 7    10.163745     -5.868041      2.510641     12.001622   :       1.0000
shell       6 of total       9 pairs       2
                 8   -13.176743     -1.376162      2.510641     13.484201   :       1.0000
                 9    -5.396580     12.099475      2.510641     13.484201   :       1.0000
shell       7 of total       9 pairs       1
                10   -13.176743      7.607596      2.510641     15.420940   :       1.0000
shell       8 of total       9 pairs       2
                11    -5.396580    -14.851799      2.510641     16.000073   :       1.0000
                12    10.163745     12.099475      2.510641     16.000073   :       1.0000
shell       9 of total       9 pairs       2
                13   -13.176743    -10.359920      2.510641     16.948682   :       1.0000
                14     2.383582     16.591354      2.510641     16.948682   :       1.0000
center             site_B            number of pairs
   11 [O_10_2py]   9 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209805      3.115717     -1.580453      3.499934   :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209805     -5.868041     -1.580453      6.080769   :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570358     -1.376162     -1.580453      7.855060   :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989968     -1.376162     -1.580453      8.260220   :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570358      7.607596     -1.580453     10.848210   :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989968      7.607596     -1.580453     11.145086   :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209805     12.099475     -1.580453     12.204063   :       1.0000
shell       8 of total      14 pairs       1
                 8     7.570358    -10.359920     -1.580453     12.928112   :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.989968    -10.359920     -1.580453     13.178215   :       1.0000
shell      10 of total      14 pairs       1
                10    -0.209805    -14.851799     -1.580453     14.937128   :       1.0000
shell      11 of total      14 pairs       1
                11    15.350520      3.115717     -1.580453     15.743062   :       1.0000
shell      12 of total      14 pairs       1
                12   -15.770130      3.115717     -1.580453     16.152478   :       1.0000
shell      13 of total      14 pairs       1
                13    15.350520     -5.868041     -1.580453     16.509700   :       1.0000
shell      14 of total      14 pairs       1
                14   -15.770130     -5.868041     -1.580453     16.900555   :       1.0000
center             site_B            number of pairs
   11 [O_10_2py]  10 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209805      3.115717      5.671873      6.474709   :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209805     -5.868041      5.671873      8.163827   :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570358     -1.376162      5.671873      9.558990   :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989968     -1.376162      5.671873      9.894622   :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570358      7.607596      5.671873     12.139027   :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989968      7.607596      5.671873     12.405049   :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209805     12.099475      5.671873     13.364560   :       1.0000
shell       8 of total      14 pairs       1
                 8     7.570358    -10.359920      5.671873     14.028842   :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.989968    -10.359920      5.671873     14.259652   :       1.0000
shell      10 of total      14 pairs       1
                10    -0.209805    -14.851799      5.671873     15.899374   :       1.0000
shell      11 of total      14 pairs       1
                11    15.350520      3.115717      5.671873     16.658821   :       1.0000
shell      12 of total      14 pairs       1
                12   -15.770130      3.115717      5.671873     17.046256   :       1.0000
shell      13 of total      14 pairs       1
                13    15.350520     -5.868041      5.671873     17.385124   :       1.0000
shell      14 of total      14 pairs       1
                14   -15.770130     -5.868041      5.671873     17.756719   :       1.0000
center             site_B            number of pairs
   11 [O_10_2py]  11 Al           13
               no        px            py            pz           |p|               weight
max shells:      13
shell       1 of total      13 pairs       1
                 1    -0.209805      3.115717     -6.601898      7.303202   :       1.0000
shell       2 of total      13 pairs       1
                 2    -0.209805     -5.868041     -6.601898      8.835326   :       1.0000
shell       3 of total      13 pairs       1
                 3     7.570358     -1.376162     -6.601898     10.138500   :       1.0000
shell       4 of total      13 pairs       1
                 4    -7.989968     -1.376162     -6.601898     10.455547   :       1.0000
shell       5 of total      13 pairs       1
                 5     7.570358      7.607596     -6.601898     12.600432   :       1.0000
shell       6 of total      13 pairs       1
                 6    -7.989968      7.607596     -6.601898     12.856911   :       1.0000
shell       7 of total      13 pairs       1
                 7    -0.209805     12.099475     -6.601898     13.785005   :       1.0000
shell       8 of total      13 pairs       1
                 8     7.570358    -10.359920     -6.601898     14.429945   :       1.0000
shell       9 of total      13 pairs       1
                 9    -7.989968    -10.359920     -6.601898     14.654439   :       1.0000
shell      10 of total      13 pairs       1
                10    -0.209805    -14.851799     -6.601898     16.254384   :       1.0000
shell      11 of total      13 pairs       1
                11    15.350520      3.115717     -6.601898     16.997977   :       1.0000
shell      12 of total      13 pairs       1
                12   -15.770130      3.115717     -6.601898     17.377853   :       1.0000
shell      13 of total      13 pairs       1
                13    15.350520     -5.868041     -6.601898     17.710376   :       1.0000
center             site_B            number of pairs
   11 [O_10_2py]  12 Al           15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -0.209805      3.115717     10.693319     11.139963   :       1.0000
shell       2 of total      15 pairs       1
                 2    -0.209805     -5.868041     10.693319     12.199385   :       1.0000
shell       3 of total      15 pairs       1
                 3     7.570358     -1.376162     10.693319     13.173883   :       1.0000
shell       4 of total      15 pairs       1
                 4    -7.989968     -1.376162     10.693319     13.419406   :       1.0000
shell       5 of total      15 pairs       1
                 5    -0.209805      3.115717    -13.854224     14.201804   :       1.0000
shell       6 of total      15 pairs       1
                 6    -0.209805     -5.868041    -13.854224     15.047174   :       1.0000
shell       7 of total      15 pairs       1
                 7     7.570358      7.607596     10.693319     15.150343   :       1.0000
shell       8 of total      15 pairs       1
                 8    -7.989968      7.607596     10.693319     15.364315   :       1.0000
shell       9 of total      15 pairs       1
                 9     7.570358     -1.376162    -13.854224     15.847513   :       1.0000
shell      10 of total      15 pairs       1
                10    -7.989968     -1.376162    -13.854224     16.052194   :       1.0000
shell      11 of total      15 pairs       1
                11    -0.209805     12.099475     10.693319     16.148943   :       1.0000
shell      12 of total      15 pairs       1
                12     7.570358    -10.359920     10.693319     16.702854   :       1.0000
shell      13 of total      15 pairs       1
                13    -7.989968    -10.359920     10.693319     16.897177   :       1.0000
shell      14 of total      15 pairs       1
                14     7.570358      7.607596    -13.854224     17.524992   :       1.0000
shell      15 of total      15 pairs       1
                15    -7.989968      7.607596    -13.854224     17.710297   :       1.0000
center             site_B            number of pairs
   11 [O_10_2py]  13 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.419351     -2.752474      4.091257      4.948773   :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.419351      6.231284      4.091257      7.466133   :       1.0000
shell       3 of total      14 pairs       1
                 3     7.360812      1.739405      4.091257      8.599155   :       1.0000
shell       4 of total      14 pairs       1
                 4    -8.199513      1.739405      4.091257      9.327161   :       1.0000
shell       5 of total      14 pairs       1
                 5     7.360812     -7.244353      4.091257     11.108581   :       1.0000
shell       6 of total      14 pairs       1
                 6    -8.199513     -7.244353      4.091257     11.681226   :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.419351    -11.736232      4.091257     12.435971   :       1.0000
shell       8 of total      14 pairs       1
                 8     7.360812     10.723163      4.091257     13.634741   :       1.0000
shell       9 of total      14 pairs       1
                 9    -8.199513     10.723163      4.091257     14.105199   :       1.0000
shell      10 of total      14 pairs       1
                10    -0.419351     15.215042      4.091257     15.761083   :       1.0000
shell      11 of total      14 pairs       1
                11    15.140975     -2.752474      4.091257     15.923681   :       1.0000
shell      12 of total      14 pairs       1
                12   -15.979676     -2.752474      4.091257     16.723174   :       1.0000
shell      13 of total      14 pairs       1
                13    15.140975      6.231284      4.091257     16.876504   :       1.0000
shell      14 of total      14 pairs       1
                14   -15.979676      6.231284      4.091257     17.632848   :       1.0000
center             site_B            number of pairs
   11 [O_10_2py]  14 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593128      1.739405      4.091257      5.146672   :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.187034     -2.752474      4.091257      7.156803   :       1.0000
shell       3 of total      14 pairs       1
                 3     2.593128     -7.244353      4.091257      8.714548   :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.187034      6.231284      4.091257      9.081443   :       1.0000
shell       5 of total      14 pairs       1
                 5    10.373291     -2.752474      4.091257     11.485628   :       1.0000
shell       6 of total      14 pairs       1
                 6     2.593128     10.723163      4.091257     11.766432   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373291      6.231284      4.091257     12.773897   :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.187034    -11.736232      4.091257     13.467845   :       1.0000
shell       9 of total      14 pairs       1
                 9   -12.967197      1.739405      4.091257     13.708104   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.967197     -7.244353      4.091257     15.406727   :       1.0000
shell      11 of total      14 pairs       1
                11    10.373291    -11.736232      4.091257     16.188968   :       1.0000
shell      12 of total      14 pairs       1
                12    -5.187034     15.215042      4.091257     16.587381   :       1.0000
shell      13 of total      14 pairs       1
                13     2.593128    -16.228111      4.091257     16.935592   :       1.0000
shell      14 of total      14 pairs       1
                14   -12.967197     10.723163      4.091257     17.316836   :       1.0000
center             site_B            number of pairs
   11 [O_10_2py]  15 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.803193      1.376461      4.091257      5.146933   :       1.0000
shell       2 of total      14 pairs       1
                 2     4.976970     -3.115418      4.091257      7.156427   :       1.0000
shell       3 of total      14 pairs       1
                 3     4.976970      5.868340      4.091257      8.714702   :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.803193     -7.607297      4.091257      9.081147   :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.803193     10.360219      4.091257     11.486097   :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.583355     -3.115418      4.091257     11.766547   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.583355      5.868340      4.091257     12.774318   :       1.0000
shell       8 of total      14 pairs       1
                 8    12.757133      1.376461      4.091257     13.467645   :       1.0000
shell       9 of total      14 pairs       1
                 9     4.976970    -12.099176      4.091257     13.707613   :       1.0000
shell      10 of total      14 pairs       1
                10    12.757133     -7.607297      4.091257     15.406290   :       1.0000
shell      11 of total      14 pairs       1
                11     4.976970     14.852098      4.091257     16.189300   :       1.0000
shell      12 of total      14 pairs       1
                12   -10.583355    -12.099176      4.091257     16.587219   :       1.0000
shell      13 of total      14 pairs       1
                13    12.757133     10.360219      4.091257     16.935671   :       1.0000
shell      14 of total      14 pairs       1
                14    -2.803193    -16.591055      4.091257     17.316448   :       1.0000
center             site_B            number of pairs
   11 [O_10_2py]  16 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.593128     -4.491729     -8.182514      9.687801   :       1.0000
shell       2 of total      15 pairs       1
                 2     2.593128      4.492029     -8.182514      9.687940   :       1.0000
shell       3 of total      15 pairs       1
                 3    -5.187034      0.000150     -8.182514      9.688078   :       1.0000
shell       4 of total      15 pairs       1
                 4    10.373291      0.000150     -8.182514     13.212066   :       1.0000
shell       5 of total      15 pairs       1
                 5    -5.187034     -8.983608     -8.182514     13.212270   :       1.0000
shell       6 of total      15 pairs       1
                 6    -5.187034      8.983908     -8.182514     13.212474   :       1.0000
shell       7 of total      15 pairs       1
                 7    10.373291     -8.983608     -8.182514     15.976981   :       1.0000
shell       8 of total      15 pairs       1
                 8     2.593128    -13.475487     -8.182514     15.977065   :       1.0000
shell       9 of total      15 pairs       1
                 9    10.373291      8.983908     -8.182514     15.977149   :       1.0000
shell      10 of total      15 pairs       1
                10     2.593128     13.475787     -8.182514     15.977318   :       1.0000
shell      11 of total      15 pairs       1
                11   -12.967197     -4.491729     -8.182514     15.977402   :       1.0000
shell      12 of total      15 pairs       1
                12   -12.967197      4.492029     -8.182514     15.977486   :       1.0000
shell      13 of total      15 pairs       1
                13     2.593128     -4.491729     16.365028     17.167239   :       1.0000
shell      14 of total      15 pairs       1
                14     2.593128      4.492029     16.365028     17.167317   :       1.0000
shell      15 of total      15 pairs       1
                15    -5.187034      0.000150     16.365028     17.167396   :       1.0000
center             site_B            number of pairs
   11 [O_10_2py]  17 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.419351      0.000150     -8.182514      8.193253   :       1.0000
shell       2 of total      14 pairs       1
                 2     7.360812     -4.491729     -8.182514     11.887419   :       1.0000
shell       3 of total      14 pairs       1
                 3     7.360812      4.492029     -8.182514     11.887532   :       1.0000
shell       4 of total      14 pairs       1
                 4    -0.419351     -8.983608     -8.182514     12.158726   :       1.0000
shell       5 of total      14 pairs       1
                 5    -0.419351      8.983908     -8.182514     12.158947   :       1.0000
shell       6 of total      14 pairs       1
                 6    -8.199513     -4.491729     -8.182514     12.424218   :       1.0000
shell       7 of total      14 pairs       1
                 7    -8.199513      4.492029     -8.182514     12.424326   :       1.0000
shell       8 of total      14 pairs       1
                 8    -0.419351      0.000150     16.365028     16.370400   :       1.0000
shell       9 of total      14 pairs       1
                 9    15.140975      0.000150     -8.182514     17.210539   :       1.0000
shell      10 of total      14 pairs       1
                10     7.360812    -13.475487     -8.182514     17.398961   :       1.0000
shell      11 of total      14 pairs       1
                11     7.360812     13.475787     -8.182514     17.399193   :       1.0000
shell      12 of total      14 pairs       1
                12    -8.199513    -13.475487     -8.182514     17.770040   :       1.0000
shell      13 of total      14 pairs       1
                13    -8.199513     13.475787     -8.182514     17.770267   :       1.0000
shell      14 of total      14 pairs       1
                14   -15.979676      0.000150     -8.182514     17.952816   :       1.0000
center             site_B            number of pairs
   11 [O_10_2py]  18 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     4.976970      0.363094     -8.182514      9.584133   :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.803193     -4.128785     -8.182514      9.584273   :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.803193      4.854973     -8.182514      9.918779   :       1.0000
shell       4 of total      15 pairs       1
                 4     4.976970     -8.620664     -8.182514     12.885636   :       1.0000
shell       5 of total      15 pairs       1
                 5     4.976970      9.346852     -8.182514     13.382354   :       1.0000
shell       6 of total      15 pairs       1
                 6   -10.583355      0.363094     -8.182514     13.382555   :       1.0000
shell       7 of total      15 pairs       1
                 7    12.757133     -4.128785     -8.182514     15.708114   :       1.0000
shell       8 of total      15 pairs       1
                 8    -2.803193    -13.112543     -8.182514     15.708285   :       1.0000
shell       9 of total      15 pairs       1
                 9    12.757133      4.854973     -8.182514     15.914419   :       1.0000
shell      10 of total      15 pairs       1
                10   -10.583355     -8.620664     -8.182514     15.914673   :       1.0000
shell      11 of total      15 pairs       1
                11    -2.803193     13.838731     -8.182514     16.319372   :       1.0000
shell      12 of total      15 pairs       1
                12   -10.583355      9.346852     -8.182514     16.319454   :       1.0000
shell      13 of total      15 pairs       1
                13     4.976970      0.363094     16.365028     17.108951   :       1.0000
shell      14 of total      15 pairs       1
                14    -2.803193     -4.128785     16.365028     17.109030   :       1.0000
shell      15 of total      15 pairs       1
                15    -2.803193      4.854973     16.365028     17.298636   :       1.0000
center             site_B            number of pairs
   11 [O_10_2py]  19 O            18
               no        px            py            pz           |p|               weight
max shells:       6
shell       1 of total       6 pairs       2
                 1    -3.012479      1.739256    -12.273771     12.757174   :       1.0000
                 2    -3.012479      1.739256     12.273771     12.757174   :       1.0000
shell       2 of total       6 pairs       2
                 3     4.767684     -2.752623    -12.273771     13.451885   :       1.0000
                 4     4.767684     -2.752623     12.273771     13.451885   :       1.0000
shell       3 of total       6 pairs       4
                 5    -3.012479     -7.244502    -12.273771     14.567200   :       1.0000
                 6    -3.012479     -7.244502     12.273771     14.567200   :       1.0000
                 7     4.767684      6.231135    -12.273771     14.567200   :       1.0000
                 8     4.767684      6.231135     12.273771     14.567200   :       1.0000
shell       4 of total       6 pairs       4
                 9   -10.792642     -2.752623    -12.273771     16.574182   :       1.0000
                10   -10.792642     -2.752623     12.273771     16.574182   :       1.0000
                11    -3.012479     10.723014    -12.273771     16.574182   :       1.0000
                12    -3.012479     10.723014     12.273771     16.574182   :       1.0000
shell       5 of total       6 pairs       2
                13   -10.792642      6.231135    -12.273771     17.491530   :       1.0000
                14   -10.792642      6.231135     12.273771     17.491530   :       1.0000
shell       6 of total       6 pairs       4
                15     4.767684    -11.736381    -12.273771     17.638563   :       1.0000
                16     4.767684    -11.736381     12.273771     17.638563   :       1.0000
                17    12.547846      1.739256    -12.273771     17.638563   :       1.0000
                18    12.547846      1.739256     12.273771     17.638563   :       1.0000
center             site_B            number of pairs
   11 [O_10_2py]  20 O            14
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       2
                 1    -0.000519     -2.752623    -12.273771     12.578648   :       1.0000
                 2    -0.000519     -2.752623     12.273771     12.578648   :       1.0000
shell       2 of total       7 pairs       2
                 3    -0.000519      6.231135    -12.273771     13.764901   :       1.0000
                 4    -0.000519      6.231135     12.273771     13.764901   :       1.0000
shell       3 of total       7 pairs       2
                 5     7.779644      1.739256    -12.273771     14.635345   :       1.0000
                 6     7.779644      1.739256     12.273771     14.635345   :       1.0000
shell       4 of total       7 pairs       2
                 7    -7.780681      1.739256    -12.273771     14.635897   :       1.0000
                 8    -7.780681      1.739256     12.273771     14.635897   :       1.0000
shell       5 of total       7 pairs       2
                 9     7.779644     -7.244502    -12.273771     16.237338   :       1.0000
                10     7.779644     -7.244502     12.273771     16.237338   :       1.0000
shell       6 of total       7 pairs       2
                11    -7.780681     -7.244502    -12.273771     16.237835   :       1.0000
                12    -7.780681     -7.244502     12.273771     16.237835   :       1.0000
shell       7 of total       7 pairs       2
                13    -0.000519    -11.736381    -12.273771     16.981994   :       1.0000
                14    -0.000519    -11.736381     12.273771     16.981994   :       1.0000
center             site_B            number of pairs
   11 [O_10_2py]  21 O            14
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       2
                 1     2.383582      1.376761    -12.273771     12.578648   :       1.0000
                 2     2.383582      1.376761     12.273771     12.578648   :       1.0000
shell       2 of total       7 pairs       2
                 3    -5.396580     -3.115118    -12.273771     13.764901   :       1.0000
                 4    -5.396580     -3.115118     12.273771     13.764901   :       1.0000
shell       3 of total       7 pairs       2
                 5     2.383582     -7.606997    -12.273771     14.635345   :       1.0000
                 6     2.383582     -7.606997     12.273771     14.635345   :       1.0000
shell       4 of total       7 pairs       2
                 7    -5.396580      5.868640    -12.273771     14.635897   :       1.0000
                 8    -5.396580      5.868640     12.273771     14.635897   :       1.0000
shell       5 of total       7 pairs       2
                 9    10.163745     -3.115118    -12.273771     16.237338   :       1.0000
                10    10.163745     -3.115118     12.273771     16.237338   :       1.0000
shell       6 of total       7 pairs       2
                11     2.383582     10.360519    -12.273771     16.237835   :       1.0000
                12     2.383582     10.360519     12.273771     16.237835   :       1.0000
shell       7 of total       7 pairs       2
                13    10.163745      5.868640    -12.273771     16.981994   :       1.0000
                14    10.163745      5.868640     12.273771     16.981994   :       1.0000
center             site_B            number of pairs
   11 [O_10_2py]  22 O            19
               no        px            py            pz           |p|               weight
max shells:       4
shell       1 of total       4 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :       1.0000
shell       2 of total       4 pairs       6
                 2    -7.780163     -4.491879      0.000000      8.983758   :       1.0000
                 3    -7.780163      4.491879      0.000000      8.983758   :       1.0000
                 4     0.000000     -8.983758      0.000000      8.983758   :       1.0000
                 5     0.000000      8.983758      0.000000      8.983758   :       1.0000
                 6     7.780163     -4.491879      0.000000      8.983758   :       1.0000
                 7     7.780163      4.491879      0.000000      8.983758   :       1.0000
shell       3 of total       4 pairs       6
                 8   -15.560325     -0.000000      0.000000     15.560325   :       1.0000
                 9    -7.780163    -13.475637      0.000000     15.560325   :       1.0000
                10    -7.780163     13.475637      0.000000     15.560325   :       1.0000
                11     7.780163    -13.475637      0.000000     15.560325   :       1.0000
                12     7.780163     13.475637      0.000000     15.560325   :       1.0000
                13    15.560325      0.000000      0.000000     15.560325   :       1.0000
shell       4 of total       4 pairs       6
                14   -15.560325     -8.983758      0.000000     17.967516   :       1.0000
                15   -15.560325      8.983758      0.000000     17.967516   :       1.0000
                16     0.000000    -17.967516      0.000000     17.967516   :       1.0000
                17     0.000000     17.967516      0.000000     17.967516   :       1.0000
                18    15.560325     -8.983758      0.000000     17.967516   :       1.0000
                19    15.560325      8.983758      0.000000     17.967516   :       1.0000
center             site_B            number of pairs
   11 [O_10_2py]  23 O            12
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     4.767165      0.000000      0.000000      4.767165   :       1.0000
shell       2 of total       7 pairs       2
                 2    -3.012998     -4.491879      0.000000      5.408801   :       1.0000
                 3    -3.012998      4.491879      0.000000      5.408801   :       1.0000
shell       3 of total       7 pairs       2
                 4     4.767165     -8.983758      0.000000     10.170239   :       1.0000
                 5     4.767165      8.983758      0.000000     10.170239   :       1.0000
shell       4 of total       7 pairs       1
                 6   -10.793160     -0.000000      0.000000     10.793160   :       1.0000
shell       5 of total       7 pairs       2
                 7    12.547328     -4.491879      0.000000     13.327131   :       1.0000
                 8    12.547328      4.491879      0.000000     13.327131   :       1.0000
shell       6 of total       7 pairs       2
                 9    -3.012998    -13.475637      0.000000     13.808365   :       1.0000
                10    -3.012998     13.475637      0.000000     13.808365   :       1.0000
shell       7 of total       7 pairs       2
                11   -10.793160     -8.983758      0.000000     14.042799   :       1.0000
                12   -10.793160      8.983758      0.000000     14.042799   :       1.0000
center             site_B            number of pairs
   11 [O_10_2py]  24 O            12
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     2.383582     -4.128486      0.000000      4.767165   :       1.0000
shell       2 of total       7 pairs       2
                 2    -5.396580      0.363393      0.000000      5.408801   :       1.0000
                 3     2.383582      4.855272      0.000000      5.408801   :       1.0000
shell       3 of total       7 pairs       2
                 4    -5.396580     -8.620365      0.000000     10.170239   :       1.0000
                 5    10.163745      0.363393      0.000000     10.170239   :       1.0000
shell       4 of total       7 pairs       1
                 6    -5.396580      9.347151      0.000000     10.793160   :       1.0000
shell       5 of total       7 pairs       2
                 7     2.383582    -13.112244      0.000000     13.327131   :       1.0000
                 8    10.163745     -8.620365      0.000000     13.327131   :       1.0000
shell       6 of total       7 pairs       2
                 9   -13.176743     -4.128486      0.000000     13.808365   :       1.0000
                10    10.163745      9.347151      0.000000     13.808365   :       1.0000
shell       7 of total       7 pairs       2
                11   -13.176743      4.855272      0.000000     14.042799   :       1.0000
                12     2.383582     13.839030      0.000000     14.042799   :       1.0000
center             site_B            number of pairs
   11 [O_10_2py]  25 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.173777      1.739555     -4.091257      4.948711   :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.606385     -2.752324     -4.091257      7.466273   :       1.0000
shell       3 of total      14 pairs       1
                 3     2.173777     -7.244203     -4.091257      8.598963   :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.606385      6.231434     -4.091257      9.327417   :       1.0000
shell       5 of total      14 pairs       1
                 5     9.953940     -2.752324     -4.091257     11.108312   :       1.0000
shell       6 of total      14 pairs       1
                 6     2.173777     10.723313     -4.091257     11.681316   :       1.0000
shell       7 of total      14 pairs       1
                 7     9.953940      6.231434     -4.091257     12.435838   :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.606385    -11.736082     -4.091257     13.634719   :       1.0000
shell       9 of total      14 pairs       1
                 9   -13.386548      1.739555     -4.091257     14.105463   :       1.0000
shell      10 of total      14 pairs       1
                10   -13.386548     -7.244203     -4.091257     15.761235   :       1.0000
shell      11 of total      14 pairs       1
                11     9.953940    -11.736082     -4.091257     15.923408   :       1.0000
shell      12 of total      14 pairs       1
                12    -5.606385     15.215192     -4.091257     16.723397   :       1.0000
shell      13 of total      14 pairs       1
                13     2.173777    -16.227961     -4.091257     16.876327   :       1.0000
shell      14 of total      14 pairs       1
                14   -13.386548     10.723313     -4.091257     17.633136   :       1.0000
center             site_B            number of pairs
   11 [O_10_2py]  26 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593388      1.739555     -4.091257      5.146853   :       1.0000
shell       2 of total      14 pairs       1
                 2     5.186775     -2.752324     -4.091257      7.156557   :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.593388     -7.244203     -4.091257      8.714501   :       1.0000
shell       4 of total      14 pairs       1
                 4     5.186775      6.231434     -4.091257      9.081398   :       1.0000
shell       5 of total      14 pairs       1
                 5   -10.373550     -2.752324     -4.091257     11.485827   :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.593388     10.723313     -4.091257     11.766626   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373550      6.231434     -4.091257     12.774181   :       1.0000
shell       8 of total      14 pairs       1
                 8     5.186775    -11.736082     -4.091257     13.467615   :       1.0000
shell       9 of total      14 pairs       1
                 9    12.966938      1.739555     -4.091257     13.707878   :       1.0000
shell      10 of total      14 pairs       1
                10    12.966938     -7.244203     -4.091257     15.406438   :       1.0000
shell      11 of total      14 pairs       1
                11   -10.373550    -11.736082     -4.091257     16.189026   :       1.0000
shell      12 of total      14 pairs       1
                12     5.186775     15.215192     -4.091257     16.587438   :       1.0000
shell      13 of total      14 pairs       1
                13    -2.593388    -16.227961     -4.091257     16.935488   :       1.0000
shell      14 of total      14 pairs       1
                14    12.966938     10.723313     -4.091257     17.316735   :       1.0000
center             site_B            number of pairs
   11 [O_10_2py]  27 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209805     -3.115717     -4.091257      5.146853   :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209805      5.868041     -4.091257      7.156557   :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570358      1.376162     -4.091257      8.714501   :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989968      1.376162     -4.091257      9.081398   :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570358     -7.607596     -4.091257     11.485827   :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989968     -7.607596     -4.091257     11.766626   :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209805    -12.099475     -4.091257     12.774181   :       1.0000
shell       8 of total      14 pairs       1
                 8     7.570358     10.359920     -4.091257     13.467615   :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.989968     10.359920     -4.091257     13.707878   :       1.0000
shell      10 of total      14 pairs       1
                10    -0.209805     14.851799     -4.091257     15.406438   :       1.0000
shell      11 of total      14 pairs       1
                11    15.350520     -3.115717     -4.091257     16.189026   :       1.0000
shell      12 of total      14 pairs       1
                12   -15.770130     -3.115717     -4.091257     16.587438   :       1.0000
shell      13 of total      14 pairs       1
                13    15.350520      5.868041     -4.091257     16.935488   :       1.0000
shell      14 of total      14 pairs       1
                14   -15.770130      5.868041     -4.091257     17.316735   :       1.0000
center             site_B            number of pairs
   11 [O_10_2py]  28 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     5.186256      0.000299      8.182514      9.687662   :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.593906     -4.491580      8.182514      9.687940   :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.593906      4.492178      8.182514      9.688217   :       1.0000
shell       4 of total      15 pairs       1
                 4     5.186256     -8.983459      8.182514     13.211863   :       1.0000
shell       5 of total      15 pairs       1
                 5     5.186256      8.984057      8.182514     13.212270   :       1.0000
shell       6 of total      15 pairs       1
                 6   -10.374069      0.000299      8.182514     13.212677   :       1.0000
shell       7 of total      15 pairs       1
                 7    12.966419     -4.491580      8.182514     15.976728   :       1.0000
shell       8 of total      15 pairs       1
                 8    12.966419      4.492178      8.182514     15.976897   :       1.0000
shell       9 of total      15 pairs       1
                 9    -2.593906    -13.475338      8.182514     15.977065   :       1.0000
shell      10 of total      15 pairs       1
                10   -10.374069     -8.983459      8.182514     15.977402   :       1.0000
shell      11 of total      15 pairs       1
                11    -2.593906     13.475936      8.182514     15.977570   :       1.0000
shell      12 of total      15 pairs       1
                12   -10.374069      8.984057      8.182514     15.977739   :       1.0000
shell      13 of total      15 pairs       1
                13     5.186256      0.000299    -16.365028     17.167161   :       1.0000
shell      14 of total      15 pairs       1
                14    -2.593906     -4.491580    -16.365028     17.167317   :       1.0000
shell      15 of total      15 pairs       1
                15    -2.593906      4.492178    -16.365028     17.167474   :       1.0000
center             site_B            number of pairs
   11 [O_10_2py]  29 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.174296     -4.491580      8.182514      9.584122   :       1.0000
shell       2 of total      15 pairs       1
                 2     2.174296      4.492178      8.182514      9.584402   :       1.0000
shell       3 of total      15 pairs       1
                 3    -5.605867      0.000299      8.182514      9.918633   :       1.0000
shell       4 of total      15 pairs       1
                 4     9.954459      0.000299      8.182514     12.885837   :       1.0000
shell       5 of total      15 pairs       1
                 5    -5.605867     -8.983459      8.182514     13.382145   :       1.0000
shell       6 of total      15 pairs       1
                 6    -5.605867      8.984057      8.182514     13.382547   :       1.0000
shell       7 of total      15 pairs       1
                 7     9.954459     -8.983459      8.182514     15.708193   :       1.0000
shell       8 of total      15 pairs       1
                 8     9.954459      8.984057      8.182514     15.708535   :       1.0000
shell       9 of total      15 pairs       1
                 9     2.174296    -13.475338      8.182514     15.914328   :       1.0000
shell      10 of total      15 pairs       1
                10     2.174296     13.475936      8.182514     15.914835   :       1.0000
shell      11 of total      15 pairs       1
                11   -13.386029     -4.491580      8.182514     16.319118   :       1.0000
shell      12 of total      15 pairs       1
                12   -13.386029      4.492178      8.182514     16.319283   :       1.0000
shell      13 of total      15 pairs       1
                13     2.174296     -4.491580    -16.365028     17.108945   :       1.0000
shell      14 of total      15 pairs       1
                14     2.174296      4.492178    -16.365028     17.109102   :       1.0000
shell      15 of total      15 pairs       1
                15    -5.605867      0.000299    -16.365028     17.298552   :       1.0000
center             site_B            number of pairs
   11 [O_10_2py]  30 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209805      0.362794      8.182514      8.193240   :       1.0000
shell       2 of total      14 pairs       1
                 2     7.570358     -4.129085      8.182514     11.887523   :       1.0000
shell       3 of total      14 pairs       1
                 3    -0.209805     -8.620964      8.182514     11.887749   :       1.0000
shell       4 of total      14 pairs       1
                 4     7.570358      4.854673      8.182514     12.158606   :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.989968     -4.129085      8.182514     12.159049   :       1.0000
shell       6 of total      14 pairs       1
                 6    -0.209805      9.346552      8.182514     12.423993   :       1.0000
shell       7 of total      14 pairs       1
                 7    -7.989968      4.854673      8.182514     12.424209   :       1.0000
shell       8 of total      14 pairs       1
                 8    -0.209805      0.362794    -16.365028     16.370394   :       1.0000
shell       9 of total      14 pairs       1
                 9     7.570358    -13.112843      8.182514     17.210767   :       1.0000
shell      10 of total      14 pairs       1
                10    15.350520      0.362794      8.182514     17.398955   :       1.0000
shell      11 of total      14 pairs       1
                11    -7.989968    -13.112843      8.182514     17.399419   :       1.0000
shell      12 of total      14 pairs       1
                12     7.570358     13.838431      8.182514     17.769807   :       1.0000
shell      13 of total      14 pairs       1
                13   -15.770130      0.362794      8.182514     17.770261   :       1.0000
shell      14 of total      14 pairs       1
                14    -7.989968     13.838431      8.182514     17.952585   :       1.0000
center             site_B            number of pairs
   12 [O_11_2py]   1 Al           13
               no        px            py            pz           |p|               weight
max shells:      13
shell       1 of total      13 pairs       1
                 1     0.209805      3.115717      6.601980      7.303276   :       1.0000
shell       2 of total      13 pairs       1
                 2     0.209805     -5.868041      6.601980      8.835387   :       1.0000
shell       3 of total      13 pairs       1
                 3    -7.570358     -1.376162      6.601980     10.138554   :       1.0000
shell       4 of total      13 pairs       1
                 4     7.989968     -1.376162      6.601980     10.455599   :       1.0000
shell       5 of total      13 pairs       1
                 5    -7.570358      7.607596      6.601980     12.600475   :       1.0000
shell       6 of total      13 pairs       1
                 6     7.989968      7.607596      6.601980     12.856953   :       1.0000
shell       7 of total      13 pairs       1
                 7     0.209805     12.099475      6.601980     13.785044   :       1.0000
shell       8 of total      13 pairs       1
                 8    -7.570358    -10.359920      6.601980     14.429982   :       1.0000
shell       9 of total      13 pairs       1
                 9     7.989968    -10.359920      6.601980     14.654476   :       1.0000
shell      10 of total      13 pairs       1
                10     0.209805    -14.851799      6.601980     16.254417   :       1.0000
shell      11 of total      13 pairs       1
                11   -15.350520      3.115717      6.601980     16.998009   :       1.0000
shell      12 of total      13 pairs       1
                12    15.770130      3.115717      6.601980     17.377884   :       1.0000
shell      13 of total      13 pairs       1
                13   -15.350520     -5.868041      6.601980     17.710407   :       1.0000
center             site_B            number of pairs
   12 [O_11_2py]   2 Al           15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     0.209805      3.115717    -10.693237     11.139884   :       1.0000
shell       2 of total      15 pairs       1
                 2     0.209805     -5.868041    -10.693237     12.199313   :       1.0000
shell       3 of total      15 pairs       1
                 3    -7.570358     -1.376162    -10.693237     13.173817   :       1.0000
shell       4 of total      15 pairs       1
                 4     7.989968     -1.376162    -10.693237     13.419341   :       1.0000
shell       5 of total      15 pairs       1
                 5     0.209805      3.115717     13.854306     14.201883   :       1.0000
shell       6 of total      15 pairs       1
                 6     0.209805     -5.868041     13.854306     15.047249   :       1.0000
shell       7 of total      15 pairs       1
                 7    -7.570358      7.607596    -10.693237     15.150285   :       1.0000
shell       8 of total      15 pairs       1
                 8     7.989968      7.607596    -10.693237     15.364258   :       1.0000
shell       9 of total      15 pairs       1
                 9    -7.570358     -1.376162     13.854306     15.847584   :       1.0000
shell      10 of total      15 pairs       1
                10     7.989968     -1.376162     13.854306     16.052264   :       1.0000
shell      11 of total      15 pairs       1
                11     0.209805     12.099475    -10.693237     16.148889   :       1.0000
shell      12 of total      15 pairs       1
                12    -7.570358    -10.359920    -10.693237     16.702801   :       1.0000
shell      13 of total      15 pairs       1
                13     7.989968    -10.359920    -10.693237     16.897125   :       1.0000
shell      14 of total      15 pairs       1
                14    -7.570358      7.607596     13.854306     17.525057   :       1.0000
shell      15 of total      15 pairs       1
                15     7.989968      7.607596     13.854306     17.710361   :       1.0000
center             site_B            number of pairs
   12 [O_11_2py]   3 Cr           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209805      3.115717      1.580534      3.499971   :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209805     -5.868041      1.580534      6.080790   :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570358     -1.376162      1.580534      7.855076   :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989968     -1.376162      1.580534      8.260236   :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570358      7.607596      1.580534     10.848222   :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989968      7.607596      1.580534     11.145097   :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209805     12.099475      1.580534     12.204073   :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.570358    -10.359920      1.580534     12.928122   :       1.0000
shell       9 of total      14 pairs       1
                 9     7.989968    -10.359920      1.580534     13.178225   :       1.0000
shell      10 of total      14 pairs       1
                10     0.209805    -14.851799      1.580534     14.937136   :       1.0000
shell      11 of total      14 pairs       1
                11   -15.350520      3.115717      1.580534     15.743070   :       1.0000
shell      12 of total      14 pairs       1
                12    15.770130      3.115717      1.580534     16.152486   :       1.0000
shell      13 of total      14 pairs       1
                13   -15.350520     -5.868041      1.580534     16.509708   :       1.0000
shell      14 of total      14 pairs       1
                14    15.770130     -5.868041      1.580534     16.900562   :       1.0000
center             site_B            number of pairs
   12 [O_11_2py]   4 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209805      3.115717     -5.671791      6.474637   :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209805     -5.868041     -5.671791      8.163770   :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570358     -1.376162     -5.671791      9.558941   :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989968     -1.376162     -5.671791      9.894576   :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570358      7.607596     -5.671791     12.138989   :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989968      7.607596     -5.671791     12.405012   :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209805     12.099475     -5.671791     13.364525   :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.570358    -10.359920     -5.671791     14.028809   :       1.0000
shell       9 of total      14 pairs       1
                 9     7.989968    -10.359920     -5.671791     14.259619   :       1.0000
shell      10 of total      14 pairs       1
                10     0.209805    -14.851799     -5.671791     15.899345   :       1.0000
shell      11 of total      14 pairs       1
                11   -15.350520      3.115717     -5.671791     16.658793   :       1.0000
shell      12 of total      14 pairs       1
                12    15.770130      3.115717     -5.671791     17.046229   :       1.0000
shell      13 of total      14 pairs       1
                13   -15.350520     -5.868041     -5.671791     17.385097   :       1.0000
shell      14 of total      14 pairs       1
                14    15.770130     -5.868041     -5.671791     17.756693   :       1.0000
center             site_B            number of pairs
   12 [O_11_2py]   5 Al           13
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1    -2.383582     -1.376162     -9.763130     10.143668   :       1.0000
shell       2 of total       9 pairs       1
                 2     5.396580      3.115717     -9.763130     11.582292   :       1.0000
shell       3 of total       9 pairs       2
                 3    -2.383582      7.607596     -9.763130     12.604590   :       1.0000
                 4     5.396580     -5.868041     -9.763130     12.604590   :       1.0000
shell       4 of total       9 pairs       2
                 5   -10.163745      3.115717     -9.763130     14.433576   :       1.0000
                 6    -2.383582    -10.359920     -9.763130     14.433576   :       1.0000
shell       5 of total       9 pairs       1
                 7    -2.383582     -1.376162     14.784412     15.038422   :       1.0000
shell       6 of total       9 pairs       1
                 8   -10.163745     -5.868041     -9.763130     15.266117   :       1.0000
shell       7 of total       9 pairs       1
                 9     5.396580      3.115717     14.784412     16.043990   :       1.0000
shell       8 of total       9 pairs       2
                10     5.396580     12.099475     -9.763130     16.457190   :       1.0000
                11    13.176743     -1.376162     -9.763130     16.457190   :       1.0000
shell       9 of total       9 pairs       2
                12    -2.383582      7.607596     14.784412     16.796899   :       1.0000
                13     5.396580     -5.868041     14.784412     16.796899   :       1.0000
center             site_B            number of pairs
   12 [O_11_2py]   6 Al           14
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1    -2.383582     -1.376162     -2.510804      3.725510   :       1.0000
shell       2 of total       9 pairs       1
                 2     5.396580      3.115717     -2.510804      6.718252   :       1.0000
shell       3 of total       9 pairs       2
                 3    -2.383582      7.607596     -2.510804      8.358297   :       1.0000
                 4     5.396580     -5.868041     -2.510804      8.358297   :       1.0000
shell       4 of total       9 pairs       2
                 5   -10.163745      3.115717     -2.510804     10.923074   :       1.0000
                 6    -2.383582    -10.359920     -2.510804     10.923074   :       1.0000
shell       5 of total       9 pairs       1
                 7   -10.163745     -5.868041     -2.510804     12.001657   :       1.0000
shell       6 of total       9 pairs       2
                 8     5.396580     12.099475     -2.510804     13.484232   :       1.0000
                 9    13.176743     -1.376162     -2.510804     13.484232   :       1.0000
shell       7 of total       9 pairs       1
                10    13.176743      7.607596     -2.510804     15.420966   :       1.0000
shell       8 of total       9 pairs       2
                11   -10.163745     12.099475     -2.510804     16.000098   :       1.0000
                12     5.396580    -14.851799     -2.510804     16.000098   :       1.0000
shell       9 of total       9 pairs       2
                13    -2.383582     16.591354     -2.510804     16.948706   :       1.0000
                14    13.176743    -10.359920     -2.510804     16.948706   :       1.0000
center             site_B            number of pairs
   12 [O_11_2py]   7 Al           13
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1    -2.383582     -1.376162      9.762967     10.143511   :       1.0000
shell       2 of total       9 pairs       1
                 2     5.396580      3.115717      9.762967     11.582154   :       1.0000
shell       3 of total       9 pairs       2
                 3    -2.383582      7.607596      9.762967     12.604464   :       1.0000
                 4     5.396580     -5.868041      9.762967     12.604464   :       1.0000
shell       4 of total       9 pairs       2
                 5   -10.163745      3.115717      9.762967     14.433466   :       1.0000
                 6    -2.383582    -10.359920      9.762967     14.433466   :       1.0000
shell       5 of total       9 pairs       1
                 7    -2.383582     -1.376162    -14.784576     15.038583   :       1.0000
shell       6 of total       9 pairs       1
                 8   -10.163745     -5.868041      9.762967     15.266013   :       1.0000
shell       7 of total       9 pairs       1
                 9     5.396580      3.115717    -14.784576     16.044141   :       1.0000
shell       8 of total       9 pairs       2
                10     5.396580     12.099475      9.762967     16.457092   :       1.0000
                11    13.176743     -1.376162      9.762967     16.457092   :       1.0000
shell       9 of total       9 pairs       2
                12    -2.383582      7.607596    -14.784576     16.797043   :       1.0000
                13     5.396580     -5.868041    -14.784576     16.797043   :       1.0000
center             site_B            number of pairs
   12 [O_11_2py]   8 Al           14
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1    -2.383582     -1.376162      2.510641      3.725400   :       1.0000
shell       2 of total       9 pairs       1
                 2     5.396580      3.115717      2.510641      6.718191   :       1.0000
shell       3 of total       9 pairs       2
                 3    -2.383582      7.607596      2.510641      8.358247   :       1.0000
                 4     5.396580     -5.868041      2.510641      8.358247   :       1.0000
shell       4 of total       9 pairs       2
                 5   -10.163745      3.115717      2.510641     10.923036   :       1.0000
                 6    -2.383582    -10.359920      2.510641     10.923036   :       1.0000
shell       5 of total       9 pairs       1
                 7   -10.163745     -5.868041      2.510641     12.001622   :       1.0000
shell       6 of total       9 pairs       2
                 8     5.396580     12.099475      2.510641     13.484201   :       1.0000
                 9    13.176743     -1.376162      2.510641     13.484201   :       1.0000
shell       7 of total       9 pairs       1
                10    13.176743      7.607596      2.510641     15.420940   :       1.0000
shell       8 of total       9 pairs       2
                11   -10.163745     12.099475      2.510641     16.000073   :       1.0000
                12     5.396580    -14.851799      2.510641     16.000073   :       1.0000
shell       9 of total       9 pairs       2
                13    -2.383582     16.591354      2.510641     16.948682   :       1.0000
                14    13.176743    -10.359920      2.510641     16.948682   :       1.0000
center             site_B            number of pairs
   12 [O_11_2py]   9 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.803193     -1.376162     -1.580453      3.499934   :       1.0000
shell       2 of total      14 pairs       1
                 2    -4.976970      3.115717     -1.580453      6.080769   :       1.0000
shell       3 of total      14 pairs       1
                 3    -4.976970     -5.868041     -1.580453      7.855060   :       1.0000
shell       4 of total      14 pairs       1
                 4     2.803193      7.607596     -1.580453      8.260220   :       1.0000
shell       5 of total      14 pairs       1
                 5     2.803193    -10.359920     -1.580453     10.848210   :       1.0000
shell       6 of total      14 pairs       1
                 6    10.583355      3.115717     -1.580453     11.145086   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.583355     -5.868041     -1.580453     12.204063   :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.757133     -1.376162     -1.580453     12.928112   :       1.0000
shell       9 of total      14 pairs       1
                 9    -4.976970     12.099475     -1.580453     13.178215   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.757133      7.607596     -1.580453     14.937128   :       1.0000
shell      11 of total      14 pairs       1
                11    -4.976970    -14.851799     -1.580453     15.743062   :       1.0000
shell      12 of total      14 pairs       1
                12    10.583355     12.099475     -1.580453     16.152478   :       1.0000
shell      13 of total      14 pairs       1
                13   -12.757133    -10.359920     -1.580453     16.509700   :       1.0000
shell      14 of total      14 pairs       1
                14     2.803193     16.591354     -1.580453     16.900555   :       1.0000
center             site_B            number of pairs
   12 [O_11_2py]  10 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.803193     -1.376162      5.671873      6.474709   :       1.0000
shell       2 of total      14 pairs       1
                 2    -4.976970      3.115717      5.671873      8.163827   :       1.0000
shell       3 of total      14 pairs       1
                 3    -4.976970     -5.868041      5.671873      9.558990   :       1.0000
shell       4 of total      14 pairs       1
                 4     2.803193      7.607596      5.671873      9.894622   :       1.0000
shell       5 of total      14 pairs       1
                 5     2.803193    -10.359920      5.671873     12.139027   :       1.0000
shell       6 of total      14 pairs       1
                 6    10.583355      3.115717      5.671873     12.405049   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.583355     -5.868041      5.671873     13.364560   :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.757133     -1.376162      5.671873     14.028842   :       1.0000
shell       9 of total      14 pairs       1
                 9    -4.976970     12.099475      5.671873     14.259652   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.757133      7.607596      5.671873     15.899374   :       1.0000
shell      11 of total      14 pairs       1
                11    -4.976970    -14.851799      5.671873     16.658821   :       1.0000
shell      12 of total      14 pairs       1
                12    10.583355     12.099475      5.671873     17.046256   :       1.0000
shell      13 of total      14 pairs       1
                13   -12.757133    -10.359920      5.671873     17.385124   :       1.0000
shell      14 of total      14 pairs       1
                14     2.803193     16.591354      5.671873     17.756719   :       1.0000
center             site_B            number of pairs
   12 [O_11_2py]  11 Al           13
               no        px            py            pz           |p|               weight
max shells:      13
shell       1 of total      13 pairs       1
                 1     2.803193     -1.376162     -6.601898      7.303202   :       1.0000
shell       2 of total      13 pairs       1
                 2    -4.976970      3.115717     -6.601898      8.835326   :       1.0000
shell       3 of total      13 pairs       1
                 3    -4.976970     -5.868041     -6.601898     10.138500   :       1.0000
shell       4 of total      13 pairs       1
                 4     2.803193      7.607596     -6.601898     10.455547   :       1.0000
shell       5 of total      13 pairs       1
                 5     2.803193    -10.359920     -6.601898     12.600432   :       1.0000
shell       6 of total      13 pairs       1
                 6    10.583355      3.115717     -6.601898     12.856911   :       1.0000
shell       7 of total      13 pairs       1
                 7    10.583355     -5.868041     -6.601898     13.785005   :       1.0000
shell       8 of total      13 pairs       1
                 8   -12.757133     -1.376162     -6.601898     14.429945   :       1.0000
shell       9 of total      13 pairs       1
                 9    -4.976970     12.099475     -6.601898     14.654439   :       1.0000
shell      10 of total      13 pairs       1
                10   -12.757133      7.607596     -6.601898     16.254384   :       1.0000
shell      11 of total      13 pairs       1
                11    -4.976970    -14.851799     -6.601898     16.997977   :       1.0000
shell      12 of total      13 pairs       1
                12    10.583355     12.099475     -6.601898     17.377853   :       1.0000
shell      13 of total      13 pairs       1
                13   -12.757133    -10.359920     -6.601898     17.710376   :       1.0000
center             site_B            number of pairs
   12 [O_11_2py]  12 Al           15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.803193     -1.376162     10.693319     11.139963   :       1.0000
shell       2 of total      15 pairs       1
                 2    -4.976970      3.115717     10.693319     12.199385   :       1.0000
shell       3 of total      15 pairs       1
                 3    -4.976970     -5.868041     10.693319     13.173883   :       1.0000
shell       4 of total      15 pairs       1
                 4     2.803193      7.607596     10.693319     13.419406   :       1.0000
shell       5 of total      15 pairs       1
                 5     2.803193     -1.376162    -13.854224     14.201804   :       1.0000
shell       6 of total      15 pairs       1
                 6    -4.976970      3.115717    -13.854224     15.047174   :       1.0000
shell       7 of total      15 pairs       1
                 7     2.803193    -10.359920     10.693319     15.150343   :       1.0000
shell       8 of total      15 pairs       1
                 8    10.583355      3.115717     10.693319     15.364315   :       1.0000
shell       9 of total      15 pairs       1
                 9    -4.976970     -5.868041    -13.854224     15.847513   :       1.0000
shell      10 of total      15 pairs       1
                10     2.803193      7.607596    -13.854224     16.052194   :       1.0000
shell      11 of total      15 pairs       1
                11    10.583355     -5.868041     10.693319     16.148943   :       1.0000
shell      12 of total      15 pairs       1
                12   -12.757133     -1.376162     10.693319     16.702854   :       1.0000
shell      13 of total      15 pairs       1
                13    -4.976970     12.099475     10.693319     16.897177   :       1.0000
shell      14 of total      15 pairs       1
                14     2.803193    -10.359920    -13.854224     17.524992   :       1.0000
shell      15 of total      15 pairs       1
                15    10.583355      3.115717    -13.854224     17.710297   :       1.0000
center             site_B            number of pairs
   12 [O_11_2py]  13 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593647      1.739405      4.091257      5.146933   :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.186516     -2.752474      4.091257      7.156427   :       1.0000
shell       3 of total      14 pairs       1
                 3     2.593647     -7.244353      4.091257      8.714702   :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.186516      6.231284      4.091257      9.081147   :       1.0000
shell       5 of total      14 pairs       1
                 5    10.373810     -2.752474      4.091257     11.486097   :       1.0000
shell       6 of total      14 pairs       1
                 6     2.593647     10.723163      4.091257     11.766547   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373810      6.231284      4.091257     12.774318   :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.186516    -11.736232      4.091257     13.467645   :       1.0000
shell       9 of total      14 pairs       1
                 9   -12.966678      1.739405      4.091257     13.707613   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.966678     -7.244353      4.091257     15.406290   :       1.0000
shell      11 of total      14 pairs       1
                11    10.373810    -11.736232      4.091257     16.189300   :       1.0000
shell      12 of total      14 pairs       1
                12    -5.186516     15.215042      4.091257     16.587219   :       1.0000
shell      13 of total      14 pairs       1
                13     2.593647    -16.228111      4.091257     16.935671   :       1.0000
shell      14 of total      14 pairs       1
                14   -12.966678     10.723163      4.091257     17.316448   :       1.0000
center             site_B            number of pairs
   12 [O_11_2py]  14 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.174037      1.739405      4.091257      4.948773   :       1.0000
shell       2 of total      14 pairs       1
                 2     5.606126     -2.752474      4.091257      7.466133   :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.174037     -7.244353      4.091257      8.599155   :       1.0000
shell       4 of total      14 pairs       1
                 4     5.606126      6.231284      4.091257      9.327161   :       1.0000
shell       5 of total      14 pairs       1
                 5    -9.954199     -2.752474      4.091257     11.108581   :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.174037     10.723163      4.091257     11.681226   :       1.0000
shell       7 of total      14 pairs       1
                 7    -9.954199      6.231284      4.091257     12.435971   :       1.0000
shell       8 of total      14 pairs       1
                 8     5.606126    -11.736232      4.091257     13.634741   :       1.0000
shell       9 of total      14 pairs       1
                 9    13.386289      1.739405      4.091257     14.105199   :       1.0000
shell      10 of total      14 pairs       1
                10    13.386289     -7.244353      4.091257     15.761083   :       1.0000
shell      11 of total      14 pairs       1
                11    -9.954199    -11.736232      4.091257     15.923681   :       1.0000
shell      12 of total      14 pairs       1
                12     5.606126     15.215042      4.091257     16.723174   :       1.0000
shell      13 of total      14 pairs       1
                13    -2.174037    -16.228111      4.091257     16.876504   :       1.0000
shell      14 of total      14 pairs       1
                14    13.386289     10.723163      4.091257     17.632848   :       1.0000
center             site_B            number of pairs
   12 [O_11_2py]  15 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209805     -3.115418      4.091257      5.146672   :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209805      5.868340      4.091257      7.156803   :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570358      1.376461      4.091257      8.714548   :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989968      1.376461      4.091257      9.081443   :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570358     -7.607297      4.091257     11.485628   :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989968     -7.607297      4.091257     11.766432   :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209805    -12.099176      4.091257     12.773897   :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.570358     10.360219      4.091257     13.467845   :       1.0000
shell       9 of total      14 pairs       1
                 9     7.989968     10.360219      4.091257     13.708104   :       1.0000
shell      10 of total      14 pairs       1
                10     0.209805     14.852098      4.091257     15.406727   :       1.0000
shell      11 of total      14 pairs       1
                11   -15.350520     -3.115418      4.091257     16.188968   :       1.0000
shell      12 of total      14 pairs       1
                12    15.770130     -3.115418      4.091257     16.587381   :       1.0000
shell      13 of total      14 pairs       1
                13   -15.350520      5.868340      4.091257     16.935592   :       1.0000
shell      14 of total      14 pairs       1
                14    15.770130      5.868340      4.091257     17.316836   :       1.0000
center             site_B            number of pairs
   12 [O_11_2py]  16 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.174037     -4.491729     -8.182514      9.584133   :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.174037      4.492029     -8.182514      9.584273   :       1.0000
shell       3 of total      15 pairs       1
                 3     5.606126      0.000150     -8.182514      9.918779   :       1.0000
shell       4 of total      15 pairs       1
                 4    -9.954199      0.000150     -8.182514     12.885636   :       1.0000
shell       5 of total      15 pairs       1
                 5     5.606126     -8.983608     -8.182514     13.382354   :       1.0000
shell       6 of total      15 pairs       1
                 6     5.606126      8.983908     -8.182514     13.382555   :       1.0000
shell       7 of total      15 pairs       1
                 7    -9.954199     -8.983608     -8.182514     15.708114   :       1.0000
shell       8 of total      15 pairs       1
                 8    -9.954199      8.983908     -8.182514     15.708285   :       1.0000
shell       9 of total      15 pairs       1
                 9    -2.174037    -13.475487     -8.182514     15.914419   :       1.0000
shell      10 of total      15 pairs       1
                10    -2.174037     13.475787     -8.182514     15.914673   :       1.0000
shell      11 of total      15 pairs       1
                11    13.386289     -4.491729     -8.182514     16.319372   :       1.0000
shell      12 of total      15 pairs       1
                12    13.386289      4.492029     -8.182514     16.319454   :       1.0000
shell      13 of total      15 pairs       1
                13    -2.174037     -4.491729     16.365028     17.108951   :       1.0000
shell      14 of total      15 pairs       1
                14    -2.174037      4.492029     16.365028     17.109030   :       1.0000
shell      15 of total      15 pairs       1
                15     5.606126      0.000150     16.365028     17.298636   :       1.0000
center             site_B            number of pairs
   12 [O_11_2py]  17 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -5.186516      0.000150     -8.182514      9.687801   :       1.0000
shell       2 of total      15 pairs       1
                 2     2.593647     -4.491729     -8.182514      9.687940   :       1.0000
shell       3 of total      15 pairs       1
                 3     2.593647      4.492029     -8.182514      9.688078   :       1.0000
shell       4 of total      15 pairs       1
                 4    -5.186516     -8.983608     -8.182514     13.212066   :       1.0000
shell       5 of total      15 pairs       1
                 5    -5.186516      8.983908     -8.182514     13.212270   :       1.0000
shell       6 of total      15 pairs       1
                 6    10.373810      0.000150     -8.182514     13.212474   :       1.0000
shell       7 of total      15 pairs       1
                 7   -12.966678     -4.491729     -8.182514     15.976981   :       1.0000
shell       8 of total      15 pairs       1
                 8   -12.966678      4.492029     -8.182514     15.977065   :       1.0000
shell       9 of total      15 pairs       1
                 9     2.593647    -13.475487     -8.182514     15.977149   :       1.0000
shell      10 of total      15 pairs       1
                10    10.373810     -8.983608     -8.182514     15.977318   :       1.0000
shell      11 of total      15 pairs       1
                11     2.593647     13.475787     -8.182514     15.977402   :       1.0000
shell      12 of total      15 pairs       1
                12    10.373810      8.983908     -8.182514     15.977486   :       1.0000
shell      13 of total      15 pairs       1
                13    -5.186516      0.000150     16.365028     17.167239   :       1.0000
shell      14 of total      15 pairs       1
                14     2.593647     -4.491729     16.365028     17.167317   :       1.0000
shell      15 of total      15 pairs       1
                15     2.593647      4.492029     16.365028     17.167396   :       1.0000
center             site_B            number of pairs
   12 [O_11_2py]  18 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209805      0.363094     -8.182514      8.193253   :       1.0000
shell       2 of total      14 pairs       1
                 2    -7.570358     -4.128785     -8.182514     11.887419   :       1.0000
shell       3 of total      14 pairs       1
                 3     0.209805     -8.620664     -8.182514     11.887532   :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.570358      4.854973     -8.182514     12.158726   :       1.0000
shell       5 of total      14 pairs       1
                 5     7.989968     -4.128785     -8.182514     12.158947   :       1.0000
shell       6 of total      14 pairs       1
                 6     0.209805      9.346852     -8.182514     12.424218   :       1.0000
shell       7 of total      14 pairs       1
                 7     7.989968      4.854973     -8.182514     12.424326   :       1.0000
shell       8 of total      14 pairs       1
                 8     0.209805      0.363094     16.365028     16.370400   :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.570358    -13.112543     -8.182514     17.210539   :       1.0000
shell      10 of total      14 pairs       1
                10   -15.350520      0.363094     -8.182514     17.398961   :       1.0000
shell      11 of total      14 pairs       1
                11     7.989968    -13.112543     -8.182514     17.399193   :       1.0000
shell      12 of total      14 pairs       1
                12    -7.570358     13.838731     -8.182514     17.770040   :       1.0000
shell      13 of total      14 pairs       1
                13    15.770130      0.363094     -8.182514     17.770267   :       1.0000
shell      14 of total      14 pairs       1
                14     7.989968     13.838731     -8.182514     17.952816   :       1.0000
center             site_B            number of pairs
   12 [O_11_2py]  19 O            14
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       2
                 1     0.000519     -2.752623    -12.273771     12.578648   :       1.0000
                 2     0.000519     -2.752623     12.273771     12.578648   :       1.0000
shell       2 of total       7 pairs       2
                 3     0.000519      6.231135    -12.273771     13.764901   :       1.0000
                 4     0.000519      6.231135     12.273771     13.764901   :       1.0000
shell       3 of total       7 pairs       2
                 5    -7.779644      1.739256    -12.273771     14.635345   :       1.0000
                 6    -7.779644      1.739256     12.273771     14.635345   :       1.0000
shell       4 of total       7 pairs       2
                 7     7.780681      1.739256    -12.273771     14.635897   :       1.0000
                 8     7.780681      1.739256     12.273771     14.635897   :       1.0000
shell       5 of total       7 pairs       2
                 9    -7.779644     -7.244502    -12.273771     16.237338   :       1.0000
                10    -7.779644     -7.244502     12.273771     16.237338   :       1.0000
shell       6 of total       7 pairs       2
                11     7.780681     -7.244502    -12.273771     16.237835   :       1.0000
                12     7.780681     -7.244502     12.273771     16.237835   :       1.0000
shell       7 of total       7 pairs       2
                13     0.000519    -11.736381    -12.273771     16.981994   :       1.0000
                14     0.000519    -11.736381     12.273771     16.981994   :       1.0000
center             site_B            number of pairs
   12 [O_11_2py]  20 O            18
               no        px            py            pz           |p|               weight
max shells:       6
shell       1 of total       6 pairs       2
                 1     3.012479      1.739256    -12.273771     12.757174   :       1.0000
                 2     3.012479      1.739256     12.273771     12.757174   :       1.0000
shell       2 of total       6 pairs       2
                 3    -4.767684     -2.752623    -12.273771     13.451885   :       1.0000
                 4    -4.767684     -2.752623     12.273771     13.451885   :       1.0000
shell       3 of total       6 pairs       4
                 5    -4.767684      6.231135    -12.273771     14.567200   :       1.0000
                 6    -4.767684      6.231135     12.273771     14.567200   :       1.0000
                 7     3.012479     -7.244502    -12.273771     14.567200   :       1.0000
                 8     3.012479     -7.244502     12.273771     14.567200   :       1.0000
shell       4 of total       6 pairs       4
                 9     3.012479     10.723014    -12.273771     16.574182   :       1.0000
                10     3.012479     10.723014     12.273771     16.574182   :       1.0000
                11    10.792642     -2.752623    -12.273771     16.574182   :       1.0000
                12    10.792642     -2.752623     12.273771     16.574182   :       1.0000
shell       5 of total       6 pairs       2
                13    10.792642      6.231135    -12.273771     17.491530   :       1.0000
                14    10.792642      6.231135     12.273771     17.491530   :       1.0000
shell       6 of total       6 pairs       4
                15   -12.547846      1.739256    -12.273771     17.638563   :       1.0000
                16   -12.547846      1.739256     12.273771     17.638563   :       1.0000
                17    -4.767684    -11.736381    -12.273771     17.638563   :       1.0000
                18    -4.767684    -11.736381     12.273771     17.638563   :       1.0000
center             site_B            number of pairs
   12 [O_11_2py]  21 O            14
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       2
                 1    -2.383582      1.376761    -12.273771     12.578648   :       1.0000
                 2    -2.383582      1.376761     12.273771     12.578648   :       1.0000
shell       2 of total       7 pairs       2
                 3     5.396580     -3.115118    -12.273771     13.764901   :       1.0000
                 4     5.396580     -3.115118     12.273771     13.764901   :       1.0000
shell       3 of total       7 pairs       2
                 5    -2.383582     -7.606997    -12.273771     14.635345   :       1.0000
                 6    -2.383582     -7.606997     12.273771     14.635345   :       1.0000
shell       4 of total       7 pairs       2
                 7     5.396580      5.868640    -12.273771     14.635897   :       1.0000
                 8     5.396580      5.868640     12.273771     14.635897   :       1.0000
shell       5 of total       7 pairs       2
                 9   -10.163745     -3.115118    -12.273771     16.237338   :       1.0000
                10   -10.163745     -3.115118     12.273771     16.237338   :       1.0000
shell       6 of total       7 pairs       2
                11    -2.383582     10.360519    -12.273771     16.237835   :       1.0000
                12    -2.383582     10.360519     12.273771     16.237835   :       1.0000
shell       7 of total       7 pairs       2
                13   -10.163745      5.868640    -12.273771     16.981994   :       1.0000
                14   -10.163745      5.868640     12.273771     16.981994   :       1.0000
center             site_B            number of pairs
   12 [O_11_2py]  22 O            12
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       1
                 1    -4.767165     -0.000000      0.000000      4.767165   :       1.0000
shell       2 of total       7 pairs       2
                 2     3.012998     -4.491879      0.000000      5.408801   :       1.0000
                 3     3.012998      4.491879      0.000000      5.408801   :       1.0000
shell       3 of total       7 pairs       2
                 4    -4.767165     -8.983758      0.000000     10.170239   :       1.0000
                 5    -4.767165      8.983758      0.000000     10.170239   :       1.0000
shell       4 of total       7 pairs       1
                 6    10.793160      0.000000      0.000000     10.793160   :       1.0000
shell       5 of total       7 pairs       2
                 7   -12.547328     -4.491879      0.000000     13.327131   :       1.0000
                 8   -12.547328      4.491879      0.000000     13.327131   :       1.0000
shell       6 of total       7 pairs       2
                 9     3.012998    -13.475637      0.000000     13.808365   :       1.0000
                10     3.012998     13.475637      0.000000     13.808365   :       1.0000
shell       7 of total       7 pairs       2
                11    10.793160     -8.983758      0.000000     14.042799   :       1.0000
                12    10.793160      8.983758      0.000000     14.042799   :       1.0000
center             site_B            number of pairs
   12 [O_11_2py]  23 O            19
               no        px            py            pz           |p|               weight
max shells:       4
shell       1 of total       4 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :       1.0000
shell       2 of total       4 pairs       6
                 2    -7.780163     -4.491879      0.000000      8.983758   :       1.0000
                 3    -7.780163      4.491879      0.000000      8.983758   :       1.0000
                 4     0.000000     -8.983758      0.000000      8.983758   :       1.0000
                 5     0.000000      8.983758      0.000000      8.983758   :       1.0000
                 6     7.780163     -4.491879      0.000000      8.983758   :       1.0000
                 7     7.780163      4.491879      0.000000      8.983758   :       1.0000
shell       3 of total       4 pairs       6
                 8   -15.560325     -0.000000      0.000000     15.560325   :       1.0000
                 9    -7.780163    -13.475637      0.000000     15.560325   :       1.0000
                10    -7.780163     13.475637      0.000000     15.560325   :       1.0000
                11     7.780163    -13.475637      0.000000     15.560325   :       1.0000
                12     7.780163     13.475637      0.000000     15.560325   :       1.0000
                13    15.560325      0.000000      0.000000     15.560325   :       1.0000
shell       4 of total       4 pairs       6
                14   -15.560325     -8.983758      0.000000     17.967516   :       1.0000
                15   -15.560325      8.983758      0.000000     17.967516   :       1.0000
                16     0.000000    -17.967516      0.000000     17.967516   :       1.0000
                17     0.000000     17.967516      0.000000     17.967516   :       1.0000
                18    15.560325     -8.983758      0.000000     17.967516   :       1.0000
                19    15.560325      8.983758      0.000000     17.967516   :       1.0000
center             site_B            number of pairs
   12 [O_11_2py]  24 O            12
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       1
                 1    -2.383582     -4.128486      0.000000      4.767165   :       1.0000
shell       2 of total       7 pairs       2
                 2    -2.383582      4.855272      0.000000      5.408801   :       1.0000
                 3     5.396580      0.363393      0.000000      5.408801   :       1.0000
shell       3 of total       7 pairs       2
                 4   -10.163745      0.363393      0.000000     10.170239   :       1.0000
                 5     5.396580     -8.620365      0.000000     10.170239   :       1.0000
shell       4 of total       7 pairs       1
                 6     5.396580      9.347151      0.000000     10.793160   :       1.0000
shell       5 of total       7 pairs       2
                 7   -10.163745     -8.620365      0.000000     13.327131   :       1.0000
                 8    -2.383582    -13.112244      0.000000     13.327131   :       1.0000
shell       6 of total       7 pairs       2
                 9   -10.163745      9.347151      0.000000     13.808365   :       1.0000
                10    13.176743     -4.128486      0.000000     13.808365   :       1.0000
shell       7 of total       7 pairs       2
                11    -2.383582     13.839030      0.000000     14.042799   :       1.0000
                12    13.176743      4.855272      0.000000     14.042799   :       1.0000
center             site_B            number of pairs
   12 [O_11_2py]  25 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593388      1.739555     -4.091257      5.146853   :       1.0000
shell       2 of total      14 pairs       1
                 2     5.186775     -2.752324     -4.091257      7.156557   :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.593388     -7.244203     -4.091257      8.714501   :       1.0000
shell       4 of total      14 pairs       1
                 4     5.186775      6.231434     -4.091257      9.081398   :       1.0000
shell       5 of total      14 pairs       1
                 5   -10.373550     -2.752324     -4.091257     11.485827   :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.593388     10.723313     -4.091257     11.766626   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373550      6.231434     -4.091257     12.774181   :       1.0000
shell       8 of total      14 pairs       1
                 8     5.186775    -11.736082     -4.091257     13.467615   :       1.0000
shell       9 of total      14 pairs       1
                 9    12.966938      1.739555     -4.091257     13.707878   :       1.0000
shell      10 of total      14 pairs       1
                10    12.966938     -7.244203     -4.091257     15.406438   :       1.0000
shell      11 of total      14 pairs       1
                11   -10.373550    -11.736082     -4.091257     16.189026   :       1.0000
shell      12 of total      14 pairs       1
                12     5.186775     15.215192     -4.091257     16.587438   :       1.0000
shell      13 of total      14 pairs       1
                13    -2.593388    -16.227961     -4.091257     16.935488   :       1.0000
shell      14 of total      14 pairs       1
                14    12.966938     10.723313     -4.091257     17.316735   :       1.0000
center             site_B            number of pairs
   12 [O_11_2py]  26 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.419610     -2.752324     -4.091257      4.948711   :       1.0000
shell       2 of total      14 pairs       1
                 2     0.419610      6.231434     -4.091257      7.466273   :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.360553      1.739555     -4.091257      8.598963   :       1.0000
shell       4 of total      14 pairs       1
                 4     8.199773      1.739555     -4.091257      9.327417   :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.360553     -7.244203     -4.091257     11.108312   :       1.0000
shell       6 of total      14 pairs       1
                 6     8.199773     -7.244203     -4.091257     11.681316   :       1.0000
shell       7 of total      14 pairs       1
                 7     0.419610    -11.736082     -4.091257     12.435838   :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.360553     10.723313     -4.091257     13.634719   :       1.0000
shell       9 of total      14 pairs       1
                 9     8.199773     10.723313     -4.091257     14.105463   :       1.0000
shell      10 of total      14 pairs       1
                10     0.419610     15.215192     -4.091257     15.761235   :       1.0000
shell      11 of total      14 pairs       1
                11   -15.140715     -2.752324     -4.091257     15.923408   :       1.0000
shell      12 of total      14 pairs       1
                12    15.979935     -2.752324     -4.091257     16.723397   :       1.0000
shell      13 of total      14 pairs       1
                13   -15.140715      6.231434     -4.091257     16.876327   :       1.0000
shell      14 of total      14 pairs       1
                14    15.979935      6.231434     -4.091257     17.633136   :       1.0000
center             site_B            number of pairs
   12 [O_11_2py]  27 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.803193      1.376162     -4.091257      5.146853   :       1.0000
shell       2 of total      14 pairs       1
                 2    -4.976970     -3.115717     -4.091257      7.156557   :       1.0000
shell       3 of total      14 pairs       1
                 3    -4.976970      5.868041     -4.091257      8.714501   :       1.0000
shell       4 of total      14 pairs       1
                 4     2.803193     -7.607596     -4.091257      9.081398   :       1.0000
shell       5 of total      14 pairs       1
                 5     2.803193     10.359920     -4.091257     11.485827   :       1.0000
shell       6 of total      14 pairs       1
                 6    10.583355     -3.115717     -4.091257     11.766626   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.583355      5.868041     -4.091257     12.774181   :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.757133      1.376162     -4.091257     13.467615   :       1.0000
shell       9 of total      14 pairs       1
                 9    -4.976970    -12.099475     -4.091257     13.707878   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.757133     -7.607596     -4.091257     15.406438   :       1.0000
shell      11 of total      14 pairs       1
                11    -4.976970     14.851799     -4.091257     16.189026   :       1.0000
shell      12 of total      14 pairs       1
                12    10.583355    -12.099475     -4.091257     16.587438   :       1.0000
shell      13 of total      14 pairs       1
                13   -12.757133     10.359920     -4.091257     16.935488   :       1.0000
shell      14 of total      14 pairs       1
                14     2.803193    -16.591354     -4.091257     17.316735   :       1.0000
center             site_B            number of pairs
   12 [O_11_2py]  28 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.419091      0.000299      8.182514      8.193240   :       1.0000
shell       2 of total      14 pairs       1
                 2    -7.361071     -4.491580      8.182514     11.887523   :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.361071      4.492178      8.182514     11.887749   :       1.0000
shell       4 of total      14 pairs       1
                 4     0.419091     -8.983459      8.182514     12.158606   :       1.0000
shell       5 of total      14 pairs       1
                 5     0.419091      8.984057      8.182514     12.159049   :       1.0000
shell       6 of total      14 pairs       1
                 6     8.199254     -4.491580      8.182514     12.423993   :       1.0000
shell       7 of total      14 pairs       1
                 7     8.199254      4.492178      8.182514     12.424209   :       1.0000
shell       8 of total      14 pairs       1
                 8     0.419091      0.000299    -16.365028     16.370394   :       1.0000
shell       9 of total      14 pairs       1
                 9   -15.141234      0.000299      8.182514     17.210767   :       1.0000
shell      10 of total      14 pairs       1
                10    -7.361071    -13.475338      8.182514     17.398955   :       1.0000
shell      11 of total      14 pairs       1
                11    -7.361071     13.475936      8.182514     17.399419   :       1.0000
shell      12 of total      14 pairs       1
                12     8.199254    -13.475338      8.182514     17.769807   :       1.0000
shell      13 of total      14 pairs       1
                13     8.199254     13.475936      8.182514     17.770261   :       1.0000
shell      14 of total      14 pairs       1
                14    15.979417      0.000299      8.182514     17.952585   :       1.0000
center             site_B            number of pairs
   12 [O_11_2py]  29 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.592869     -4.491580      8.182514      9.687662   :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.592869      4.492178      8.182514      9.687940   :       1.0000
shell       3 of total      15 pairs       1
                 3     5.187294      0.000299      8.182514      9.688217   :       1.0000
shell       4 of total      15 pairs       1
                 4   -10.373032      0.000299      8.182514     13.211863   :       1.0000
shell       5 of total      15 pairs       1
                 5     5.187294     -8.983459      8.182514     13.212270   :       1.0000
shell       6 of total      15 pairs       1
                 6     5.187294      8.984057      8.182514     13.212677   :       1.0000
shell       7 of total      15 pairs       1
                 7   -10.373032     -8.983459      8.182514     15.976728   :       1.0000
shell       8 of total      15 pairs       1
                 8    -2.592869    -13.475338      8.182514     15.976897   :       1.0000
shell       9 of total      15 pairs       1
                 9   -10.373032      8.984057      8.182514     15.977065   :       1.0000
shell      10 of total      15 pairs       1
                10    -2.592869     13.475936      8.182514     15.977402   :       1.0000
shell      11 of total      15 pairs       1
                11    12.967456     -4.491580      8.182514     15.977570   :       1.0000
shell      12 of total      15 pairs       1
                12    12.967456      4.492178      8.182514     15.977739   :       1.0000
shell      13 of total      15 pairs       1
                13    -2.592869     -4.491580    -16.365028     17.167161   :       1.0000
shell      14 of total      15 pairs       1
                14    -2.592869      4.492178    -16.365028     17.167317   :       1.0000
shell      15 of total      15 pairs       1
                15     5.187294      0.000299    -16.365028     17.167474   :       1.0000
center             site_B            number of pairs
   12 [O_11_2py]  30 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -4.976970      0.362794      8.182514      9.584122   :       1.0000
shell       2 of total      15 pairs       1
                 2     2.803193     -4.129085      8.182514      9.584402   :       1.0000
shell       3 of total      15 pairs       1
                 3     2.803193      4.854673      8.182514      9.918633   :       1.0000
shell       4 of total      15 pairs       1
                 4    -4.976970     -8.620964      8.182514     12.885837   :       1.0000
shell       5 of total      15 pairs       1
                 5    -4.976970      9.346552      8.182514     13.382145   :       1.0000
shell       6 of total      15 pairs       1
                 6    10.583355      0.362794      8.182514     13.382547   :       1.0000
shell       7 of total      15 pairs       1
                 7   -12.757133     -4.129085      8.182514     15.708193   :       1.0000
shell       8 of total      15 pairs       1
                 8     2.803193    -13.112843      8.182514     15.708535   :       1.0000
shell       9 of total      15 pairs       1
                 9   -12.757133      4.854673      8.182514     15.914328   :       1.0000
shell      10 of total      15 pairs       1
                10    10.583355     -8.620964      8.182514     15.914835   :       1.0000
shell      11 of total      15 pairs       1
                11     2.803193     13.838431      8.182514     16.319118   :       1.0000
shell      12 of total      15 pairs       1
                12    10.583355      9.346552      8.182514     16.319283   :       1.0000
shell      13 of total      15 pairs       1
                13    -4.976970      0.362794    -16.365028     17.108945   :       1.0000
shell      14 of total      15 pairs       1
                14     2.803193     -4.129085    -16.365028     17.109102   :       1.0000
shell      15 of total      15 pairs       1
                15     2.803193      4.854673    -16.365028     17.298552   :       1.0000
center             site_B            number of pairs
   13 [O_12_2py]   1 Al           13
               no        px            py            pz           |p|               weight
max shells:      13
shell       1 of total      13 pairs       1
                 1     2.593388     -1.739555      6.601980      7.303276   :       1.0000
shell       2 of total      13 pairs       1
                 2    -5.186775      2.752324      6.601980      8.835387   :       1.0000
shell       3 of total      13 pairs       1
                 3     2.593388      7.244203      6.601980     10.138554   :       1.0000
shell       4 of total      13 pairs       1
                 4    -5.186775     -6.231434      6.601980     10.455599   :       1.0000
shell       5 of total      13 pairs       1
                 5    10.373550      2.752324      6.601980     12.600475   :       1.0000
shell       6 of total      13 pairs       1
                 6     2.593388    -10.723313      6.601980     12.856953   :       1.0000
shell       7 of total      13 pairs       1
                 7    10.373550     -6.231434      6.601980     13.785044   :       1.0000
shell       8 of total      13 pairs       1
                 8    -5.186775     11.736082      6.601980     14.429982   :       1.0000
shell       9 of total      13 pairs       1
                 9   -12.966938     -1.739555      6.601980     14.654476   :       1.0000
shell      10 of total      13 pairs       1
                10   -12.966938      7.244203      6.601980     16.254417   :       1.0000
shell      11 of total      13 pairs       1
                11    10.373550     11.736082      6.601980     16.998009   :       1.0000
shell      12 of total      13 pairs       1
                12    -5.186775    -15.215192      6.601980     17.377884   :       1.0000
shell      13 of total      13 pairs       1
                13     2.593388     16.227961      6.601980     17.710407   :       1.0000
center             site_B            number of pairs
   13 [O_12_2py]   2 Al           15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.593388     -1.739555    -10.693237     11.139884   :       1.0000
shell       2 of total      15 pairs       1
                 2    -5.186775      2.752324    -10.693237     12.199313   :       1.0000
shell       3 of total      15 pairs       1
                 3     2.593388      7.244203    -10.693237     13.173817   :       1.0000
shell       4 of total      15 pairs       1
                 4    -5.186775     -6.231434    -10.693237     13.419341   :       1.0000
shell       5 of total      15 pairs       1
                 5     2.593388     -1.739555     13.854306     14.201883   :       1.0000
shell       6 of total      15 pairs       1
                 6    -5.186775      2.752324     13.854306     15.047249   :       1.0000
shell       7 of total      15 pairs       1
                 7    10.373550      2.752324    -10.693237     15.150285   :       1.0000
shell       8 of total      15 pairs       1
                 8     2.593388    -10.723313    -10.693237     15.364258   :       1.0000
shell       9 of total      15 pairs       1
                 9     2.593388      7.244203     13.854306     15.847584   :       1.0000
shell      10 of total      15 pairs       1
                10    -5.186775     -6.231434     13.854306     16.052264   :       1.0000
shell      11 of total      15 pairs       1
                11    10.373550     -6.231434    -10.693237     16.148889   :       1.0000
shell      12 of total      15 pairs       1
                12    -5.186775     11.736082    -10.693237     16.702801   :       1.0000
shell      13 of total      15 pairs       1
                13   -12.966938     -1.739555    -10.693237     16.897125   :       1.0000
shell      14 of total      15 pairs       1
                14    10.373550      2.752324     13.854306     17.525057   :       1.0000
shell      15 of total      15 pairs       1
                15     2.593388    -10.723313     13.854306     17.710361   :       1.0000
center             site_B            number of pairs
   13 [O_12_2py]   3 Cr           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593388     -1.739555      1.580534      3.499971   :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.186775      2.752324      1.580534      6.080790   :       1.0000
shell       3 of total      14 pairs       1
                 3     2.593388      7.244203      1.580534      7.855076   :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.186775     -6.231434      1.580534      8.260236   :       1.0000
shell       5 of total      14 pairs       1
                 5    10.373550      2.752324      1.580534     10.848222   :       1.0000
shell       6 of total      14 pairs       1
                 6     2.593388    -10.723313      1.580534     11.145097   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373550     -6.231434      1.580534     12.204073   :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.186775     11.736082      1.580534     12.928122   :       1.0000
shell       9 of total      14 pairs       1
                 9   -12.966938     -1.739555      1.580534     13.178225   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.966938      7.244203      1.580534     14.937136   :       1.0000
shell      11 of total      14 pairs       1
                11    10.373550     11.736082      1.580534     15.743070   :       1.0000
shell      12 of total      14 pairs       1
                12    -5.186775    -15.215192      1.580534     16.152486   :       1.0000
shell      13 of total      14 pairs       1
                13     2.593388     16.227961      1.580534     16.509708   :       1.0000
shell      14 of total      14 pairs       1
                14   -12.966938    -10.723313      1.580534     16.900562   :       1.0000
center             site_B            number of pairs
   13 [O_12_2py]   4 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593388     -1.739555     -5.671791      6.474637   :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.186775      2.752324     -5.671791      8.163770   :       1.0000
shell       3 of total      14 pairs       1
                 3     2.593388      7.244203     -5.671791      9.558941   :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.186775     -6.231434     -5.671791      9.894576   :       1.0000
shell       5 of total      14 pairs       1
                 5    10.373550      2.752324     -5.671791     12.138989   :       1.0000
shell       6 of total      14 pairs       1
                 6     2.593388    -10.723313     -5.671791     12.405012   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373550     -6.231434     -5.671791     13.364525   :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.186775     11.736082     -5.671791     14.028809   :       1.0000
shell       9 of total      14 pairs       1
                 9   -12.966938     -1.739555     -5.671791     14.259619   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.966938      7.244203     -5.671791     15.899345   :       1.0000
shell      11 of total      14 pairs       1
                11    10.373550     11.736082     -5.671791     16.658793   :       1.0000
shell      12 of total      14 pairs       1
                12    -5.186775    -15.215192     -5.671791     17.046229   :       1.0000
shell      13 of total      14 pairs       1
                13     2.593388     16.227961     -5.671791     17.385097   :       1.0000
shell      14 of total      14 pairs       1
                14   -12.966938    -10.723313     -5.671791     17.756693   :       1.0000
center             site_B            number of pairs
   13 [O_12_2py]   5 Al           13
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     0.000000      2.752324     -9.763130     10.143668   :       1.0000
shell       2 of total       9 pairs       1
                 2     0.000000     -6.231434     -9.763130     11.582292   :       1.0000
shell       3 of total       9 pairs       2
                 3    -7.780163     -1.739555     -9.763130     12.604590   :       1.0000
                 4     7.780163     -1.739555     -9.763130     12.604590   :       1.0000
shell       4 of total       9 pairs       2
                 5    -7.780163      7.244203     -9.763130     14.433576   :       1.0000
                 6     7.780163      7.244203     -9.763130     14.433576   :       1.0000
shell       5 of total       9 pairs       1
                 7     0.000000      2.752324     14.784412     15.038422   :       1.0000
shell       6 of total       9 pairs       1
                 8     0.000000     11.736082     -9.763130     15.266117   :       1.0000
shell       7 of total       9 pairs       1
                 9     0.000000     -6.231434     14.784412     16.043990   :       1.0000
shell       8 of total       9 pairs       2
                10    -7.780163    -10.723313     -9.763130     16.457190   :       1.0000
                11     7.780163    -10.723313     -9.763130     16.457190   :       1.0000
shell       9 of total       9 pairs       2
                12    -7.780163     -1.739555     14.784412     16.796899   :       1.0000
                13     7.780163     -1.739555     14.784412     16.796899   :       1.0000
center             site_B            number of pairs
   13 [O_12_2py]   6 Al           14
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     0.000000      2.752324     -2.510804      3.725510   :       1.0000
shell       2 of total       9 pairs       1
                 2     0.000000     -6.231434     -2.510804      6.718252   :       1.0000
shell       3 of total       9 pairs       2
                 3    -7.780163     -1.739555     -2.510804      8.358297   :       1.0000
                 4     7.780163     -1.739555     -2.510804      8.358297   :       1.0000
shell       4 of total       9 pairs       2
                 5    -7.780163      7.244203     -2.510804     10.923074   :       1.0000
                 6     7.780163      7.244203     -2.510804     10.923074   :       1.0000
shell       5 of total       9 pairs       1
                 7     0.000000     11.736082     -2.510804     12.001657   :       1.0000
shell       6 of total       9 pairs       2
                 8    -7.780163    -10.723313     -2.510804     13.484232   :       1.0000
                 9     7.780163    -10.723313     -2.510804     13.484232   :       1.0000
shell       7 of total       9 pairs       1
                10     0.000000    -15.215192     -2.510804     15.420966   :       1.0000
shell       8 of total       9 pairs       2
                11   -15.560325      2.752324     -2.510804     16.000098   :       1.0000
                12    15.560325      2.752324     -2.510804     16.000098   :       1.0000
shell       9 of total       9 pairs       2
                13   -15.560325     -6.231434     -2.510804     16.948706   :       1.0000
                14    15.560325     -6.231434     -2.510804     16.948706   :       1.0000
center             site_B            number of pairs
   13 [O_12_2py]   7 Al           13
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     0.000000      2.752324      9.762967     10.143511   :       1.0000
shell       2 of total       9 pairs       1
                 2     0.000000     -6.231434      9.762967     11.582154   :       1.0000
shell       3 of total       9 pairs       2
                 3    -7.780163     -1.739555      9.762967     12.604464   :       1.0000
                 4     7.780163     -1.739555      9.762967     12.604464   :       1.0000
shell       4 of total       9 pairs       2
                 5    -7.780163      7.244203      9.762967     14.433466   :       1.0000
                 6     7.780163      7.244203      9.762967     14.433466   :       1.0000
shell       5 of total       9 pairs       1
                 7     0.000000      2.752324    -14.784576     15.038583   :       1.0000
shell       6 of total       9 pairs       1
                 8     0.000000     11.736082      9.762967     15.266013   :       1.0000
shell       7 of total       9 pairs       1
                 9     0.000000     -6.231434    -14.784576     16.044141   :       1.0000
shell       8 of total       9 pairs       2
                10    -7.780163    -10.723313      9.762967     16.457092   :       1.0000
                11     7.780163    -10.723313      9.762967     16.457092   :       1.0000
shell       9 of total       9 pairs       2
                12    -7.780163     -1.739555    -14.784576     16.797043   :       1.0000
                13     7.780163     -1.739555    -14.784576     16.797043   :       1.0000
center             site_B            number of pairs
   13 [O_12_2py]   8 Al           14
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     0.000000      2.752324      2.510641      3.725400   :       1.0000
shell       2 of total       9 pairs       1
                 2     0.000000     -6.231434      2.510641      6.718191   :       1.0000
shell       3 of total       9 pairs       2
                 3    -7.780163     -1.739555      2.510641      8.358247   :       1.0000
                 4     7.780163     -1.739555      2.510641      8.358247   :       1.0000
shell       4 of total       9 pairs       2
                 5    -7.780163      7.244203      2.510641     10.923036   :       1.0000
                 6     7.780163      7.244203      2.510641     10.923036   :       1.0000
shell       5 of total       9 pairs       1
                 7     0.000000     11.736082      2.510641     12.001622   :       1.0000
shell       6 of total       9 pairs       2
                 8    -7.780163    -10.723313      2.510641     13.484201   :       1.0000
                 9     7.780163    -10.723313      2.510641     13.484201   :       1.0000
shell       7 of total       9 pairs       1
                10     0.000000    -15.215192      2.510641     15.420940   :       1.0000
shell       8 of total       9 pairs       2
                11   -15.560325      2.752324      2.510641     16.000073   :       1.0000
                12    15.560325      2.752324      2.510641     16.000073   :       1.0000
shell       9 of total       9 pairs       2
                13   -15.560325     -6.231434      2.510641     16.948682   :       1.0000
                14    15.560325     -6.231434      2.510641     16.948682   :       1.0000
center             site_B            number of pairs
   13 [O_12_2py]   9 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593388     -1.739555     -1.580453      3.499934   :       1.0000
shell       2 of total      14 pairs       1
                 2     5.186775      2.752324     -1.580453      6.080769   :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.593388      7.244203     -1.580453      7.855060   :       1.0000
shell       4 of total      14 pairs       1
                 4     5.186775     -6.231434     -1.580453      8.260220   :       1.0000
shell       5 of total      14 pairs       1
                 5   -10.373550      2.752324     -1.580453     10.848210   :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.593388    -10.723313     -1.580453     11.145086   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373550     -6.231434     -1.580453     12.204063   :       1.0000
shell       8 of total      14 pairs       1
                 8     5.186775     11.736082     -1.580453     12.928112   :       1.0000
shell       9 of total      14 pairs       1
                 9    12.966938     -1.739555     -1.580453     13.178215   :       1.0000
shell      10 of total      14 pairs       1
                10    12.966938      7.244203     -1.580453     14.937128   :       1.0000
shell      11 of total      14 pairs       1
                11   -10.373550     11.736082     -1.580453     15.743062   :       1.0000
shell      12 of total      14 pairs       1
                12     5.186775    -15.215192     -1.580453     16.152478   :       1.0000
shell      13 of total      14 pairs       1
                13    -2.593388     16.227961     -1.580453     16.509700   :       1.0000
shell      14 of total      14 pairs       1
                14    12.966938    -10.723313     -1.580453     16.900555   :       1.0000
center             site_B            number of pairs
   13 [O_12_2py]  10 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593388     -1.739555      5.671873      6.474709   :       1.0000
shell       2 of total      14 pairs       1
                 2     5.186775      2.752324      5.671873      8.163827   :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.593388      7.244203      5.671873      9.558990   :       1.0000
shell       4 of total      14 pairs       1
                 4     5.186775     -6.231434      5.671873      9.894622   :       1.0000
shell       5 of total      14 pairs       1
                 5   -10.373550      2.752324      5.671873     12.139027   :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.593388    -10.723313      5.671873     12.405049   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373550     -6.231434      5.671873     13.364560   :       1.0000
shell       8 of total      14 pairs       1
                 8     5.186775     11.736082      5.671873     14.028842   :       1.0000
shell       9 of total      14 pairs       1
                 9    12.966938     -1.739555      5.671873     14.259652   :       1.0000
shell      10 of total      14 pairs       1
                10    12.966938      7.244203      5.671873     15.899374   :       1.0000
shell      11 of total      14 pairs       1
                11   -10.373550     11.736082      5.671873     16.658821   :       1.0000
shell      12 of total      14 pairs       1
                12     5.186775    -15.215192      5.671873     17.046256   :       1.0000
shell      13 of total      14 pairs       1
                13    -2.593388     16.227961      5.671873     17.385124   :       1.0000
shell      14 of total      14 pairs       1
                14    12.966938    -10.723313      5.671873     17.756719   :       1.0000
center             site_B            number of pairs
   13 [O_12_2py]  11 Al           13
               no        px            py            pz           |p|               weight
max shells:      13
shell       1 of total      13 pairs       1
                 1    -2.593388     -1.739555     -6.601898      7.303202   :       1.0000
shell       2 of total      13 pairs       1
                 2     5.186775      2.752324     -6.601898      8.835326   :       1.0000
shell       3 of total      13 pairs       1
                 3    -2.593388      7.244203     -6.601898     10.138500   :       1.0000
shell       4 of total      13 pairs       1
                 4     5.186775     -6.231434     -6.601898     10.455547   :       1.0000
shell       5 of total      13 pairs       1
                 5   -10.373550      2.752324     -6.601898     12.600432   :       1.0000
shell       6 of total      13 pairs       1
                 6    -2.593388    -10.723313     -6.601898     12.856911   :       1.0000
shell       7 of total      13 pairs       1
                 7   -10.373550     -6.231434     -6.601898     13.785005   :       1.0000
shell       8 of total      13 pairs       1
                 8     5.186775     11.736082     -6.601898     14.429945   :       1.0000
shell       9 of total      13 pairs       1
                 9    12.966938     -1.739555     -6.601898     14.654439   :       1.0000
shell      10 of total      13 pairs       1
                10    12.966938      7.244203     -6.601898     16.254384   :       1.0000
shell      11 of total      13 pairs       1
                11   -10.373550     11.736082     -6.601898     16.997977   :       1.0000
shell      12 of total      13 pairs       1
                12     5.186775    -15.215192     -6.601898     17.377853   :       1.0000
shell      13 of total      13 pairs       1
                13    -2.593388     16.227961     -6.601898     17.710376   :       1.0000
center             site_B            number of pairs
   13 [O_12_2py]  12 Al           15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.593388     -1.739555     10.693319     11.139963   :       1.0000
shell       2 of total      15 pairs       1
                 2     5.186775      2.752324     10.693319     12.199385   :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.593388      7.244203     10.693319     13.173883   :       1.0000
shell       4 of total      15 pairs       1
                 4     5.186775     -6.231434     10.693319     13.419406   :       1.0000
shell       5 of total      15 pairs       1
                 5    -2.593388     -1.739555    -13.854224     14.201804   :       1.0000
shell       6 of total      15 pairs       1
                 6     5.186775      2.752324    -13.854224     15.047174   :       1.0000
shell       7 of total      15 pairs       1
                 7   -10.373550      2.752324     10.693319     15.150343   :       1.0000
shell       8 of total      15 pairs       1
                 8    -2.593388    -10.723313     10.693319     15.364315   :       1.0000
shell       9 of total      15 pairs       1
                 9    -2.593388      7.244203    -13.854224     15.847513   :       1.0000
shell      10 of total      15 pairs       1
                10     5.186775     -6.231434    -13.854224     16.052194   :       1.0000
shell      11 of total      15 pairs       1
                11   -10.373550     -6.231434     10.693319     16.148943   :       1.0000
shell      12 of total      15 pairs       1
                12     5.186775     11.736082     10.693319     16.702854   :       1.0000
shell      13 of total      15 pairs       1
                13    12.966938     -1.739555     10.693319     16.897177   :       1.0000
shell      14 of total      15 pairs       1
                14   -10.373550      2.752324    -13.854224     17.524992   :       1.0000
shell      15 of total      15 pairs       1
                15    -2.593388    -10.723313    -13.854224     17.710297   :       1.0000
center             site_B            number of pairs
   13 [O_12_2py]  13 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.802933      1.376012      4.091257      5.146672   :       1.0000
shell       2 of total      14 pairs       1
                 2     4.977229     -3.115867      4.091257      7.156803   :       1.0000
shell       3 of total      14 pairs       1
                 3     4.977229      5.867891      4.091257      8.714548   :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.802933     -7.607746      4.091257      9.081443   :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.802933     10.359770      4.091257     11.485628   :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.583096     -3.115867      4.091257     11.766432   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.583096      5.867891      4.091257     12.773897   :       1.0000
shell       8 of total      14 pairs       1
                 8    12.757392      1.376012      4.091257     13.467845   :       1.0000
shell       9 of total      14 pairs       1
                 9     4.977229    -12.099625      4.091257     13.708104   :       1.0000
shell      10 of total      14 pairs       1
                10    12.757392     -7.607746      4.091257     15.406727   :       1.0000
shell      11 of total      14 pairs       1
                11     4.977229     14.851649      4.091257     16.188968   :       1.0000
shell      12 of total      14 pairs       1
                12   -10.583096    -12.099625      4.091257     16.587381   :       1.0000
shell      13 of total      14 pairs       1
                13    12.757392     10.359770      4.091257     16.935592   :       1.0000
shell      14 of total      14 pairs       1
                14    -2.802933    -16.591504      4.091257     17.316836   :       1.0000
center             site_B            number of pairs
   13 [O_12_2py]  14 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209546     -3.115867      4.091257      5.146933   :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209546      5.867891      4.091257      7.156427   :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570617      1.376012      4.091257      8.714702   :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989708      1.376012      4.091257      9.081147   :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570617     -7.607746      4.091257     11.486097   :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989708     -7.607746      4.091257     11.766547   :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209546    -12.099625      4.091257     12.774318   :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.570617     10.359770      4.091257     13.467645   :       1.0000
shell       9 of total      14 pairs       1
                 9     7.989708     10.359770      4.091257     13.707613   :       1.0000
shell      10 of total      14 pairs       1
                10     0.209546     14.851649      4.091257     15.406290   :       1.0000
shell      11 of total      14 pairs       1
                11   -15.350780     -3.115867      4.091257     16.189300   :       1.0000
shell      12 of total      14 pairs       1
                12    15.769871     -3.115867      4.091257     16.587219   :       1.0000
shell      13 of total      14 pairs       1
                13   -15.350780      5.867891      4.091257     16.935671   :       1.0000
shell      14 of total      14 pairs       1
                14    15.769871      5.867891      4.091257     17.316448   :       1.0000
center             site_B            number of pairs
   13 [O_12_2py]  15 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593388      1.013068      4.091257      4.948773   :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.186775     -3.478811      4.091257      7.466133   :       1.0000
shell       3 of total      14 pairs       1
                 3    -5.186775      5.504947      4.091257      8.599155   :       1.0000
shell       4 of total      14 pairs       1
                 4     2.593388     -7.970690      4.091257      9.327161   :       1.0000
shell       5 of total      14 pairs       1
                 5     2.593388      9.996826      4.091257     11.108581   :       1.0000
shell       6 of total      14 pairs       1
                 6    10.373550     -3.478811      4.091257     11.681226   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373550      5.504947      4.091257     12.435971   :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.966938      1.013068      4.091257     13.634741   :       1.0000
shell       9 of total      14 pairs       1
                 9    -5.186775    -12.462569      4.091257     14.105199   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.966938     -7.970690      4.091257     15.761083   :       1.0000
shell      11 of total      14 pairs       1
                11    -5.186775     14.488705      4.091257     15.923681   :       1.0000
shell      12 of total      14 pairs       1
                12    10.373550    -12.462569      4.091257     16.723174   :       1.0000
shell      13 of total      14 pairs       1
                13   -12.966938      9.996826      4.091257     16.876504   :       1.0000
shell      14 of total      14 pairs       1
                14     2.593388    -16.954448      4.091257     17.632848   :       1.0000
center             site_B            number of pairs
   13 [O_12_2py]  16 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209546     -0.363243     -8.182514      8.193253   :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209546      8.620515     -8.182514     11.887419   :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570617      4.128636     -8.182514     11.887532   :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989708      4.128636     -8.182514     12.158726   :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570617     -4.855122     -8.182514     12.158947   :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989708     -4.855122     -8.182514     12.424218   :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209546     -9.347001     -8.182514     12.424326   :       1.0000
shell       8 of total      14 pairs       1
                 8     0.209546     -0.363243     16.365028     16.370400   :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.570617     13.112394     -8.182514     17.210539   :       1.0000
shell      10 of total      14 pairs       1
                10     7.989708     13.112394     -8.182514     17.398961   :       1.0000
shell      11 of total      14 pairs       1
                11   -15.350780     -0.363243     -8.182514     17.399193   :       1.0000
shell      12 of total      14 pairs       1
                12    15.769871     -0.363243     -8.182514     17.770040   :       1.0000
shell      13 of total      14 pairs       1
                13    -7.570617    -13.838880     -8.182514     17.770267   :       1.0000
shell      14 of total      14 pairs       1
                14     7.989708    -13.838880     -8.182514     17.952816   :       1.0000
center             site_B            number of pairs
   13 [O_12_2py]  17 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.802933      4.128636     -8.182514      9.584133   :       1.0000
shell       2 of total      15 pairs       1
                 2     4.977229     -0.363243     -8.182514      9.584273   :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.802933     -4.855122     -8.182514      9.918779   :       1.0000
shell       4 of total      15 pairs       1
                 4     4.977229      8.620515     -8.182514     12.885636   :       1.0000
shell       5 of total      15 pairs       1
                 5   -10.583096     -0.363243     -8.182514     13.382354   :       1.0000
shell       6 of total      15 pairs       1
                 6     4.977229     -9.347001     -8.182514     13.382555   :       1.0000
shell       7 of total      15 pairs       1
                 7    -2.802933     13.112394     -8.182514     15.708114   :       1.0000
shell       8 of total      15 pairs       1
                 8    12.757392      4.128636     -8.182514     15.708285   :       1.0000
shell       9 of total      15 pairs       1
                 9   -10.583096      8.620515     -8.182514     15.914419   :       1.0000
shell      10 of total      15 pairs       1
                10    12.757392     -4.855122     -8.182514     15.914673   :       1.0000
shell      11 of total      15 pairs       1
                11   -10.583096     -9.347001     -8.182514     16.319372   :       1.0000
shell      12 of total      15 pairs       1
                12    -2.802933    -13.838880     -8.182514     16.319454   :       1.0000
shell      13 of total      15 pairs       1
                13    -2.802933      4.128636     16.365028     17.108951   :       1.0000
shell      14 of total      15 pairs       1
                14     4.977229     -0.363243     16.365028     17.109030   :       1.0000
shell      15 of total      15 pairs       1
                15    -2.802933     -4.855122     16.365028     17.298636   :       1.0000
center             site_B            number of pairs
   13 [O_12_2py]  18 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.593388      4.491580     -8.182514      9.687801   :       1.0000
shell       2 of total      15 pairs       1
                 2    -5.186775     -0.000299     -8.182514      9.687940   :       1.0000
shell       3 of total      15 pairs       1
                 3     2.593388     -4.492178     -8.182514      9.688078   :       1.0000
shell       4 of total      15 pairs       1
                 4    -5.186775      8.983459     -8.182514     13.212066   :       1.0000
shell       5 of total      15 pairs       1
                 5    10.373550     -0.000299     -8.182514     13.212270   :       1.0000
shell       6 of total      15 pairs       1
                 6    -5.186775     -8.984057     -8.182514     13.212474   :       1.0000
shell       7 of total      15 pairs       1
                 7     2.593388     13.475338     -8.182514     15.976981   :       1.0000
shell       8 of total      15 pairs       1
                 8    10.373550      8.983459     -8.182514     15.977065   :       1.0000
shell       9 of total      15 pairs       1
                 9   -12.966938      4.491580     -8.182514     15.977149   :       1.0000
shell      10 of total      15 pairs       1
                10   -12.966938     -4.492178     -8.182514     15.977318   :       1.0000
shell      11 of total      15 pairs       1
                11    10.373550     -8.984057     -8.182514     15.977402   :       1.0000
shell      12 of total      15 pairs       1
                12     2.593388    -13.475936     -8.182514     15.977486   :       1.0000
shell      13 of total      15 pairs       1
                13     2.593388      4.491580     16.365028     17.167239   :       1.0000
shell      14 of total      15 pairs       1
                14    -5.186775     -0.000299     16.365028     17.167317   :       1.0000
shell      15 of total      15 pairs       1
                15     2.593388     -4.492178     16.365028     17.167396   :       1.0000
center             site_B            number of pairs
   13 [O_12_2py]  19 O            14
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       2
                 1     2.384101      1.375863    -12.273771     12.578648   :       1.0000
                 2     2.384101      1.375863     12.273771     12.578648   :       1.0000
shell       2 of total       7 pairs       2
                 3    -5.396061     -3.116016    -12.273771     13.764901   :       1.0000
                 4    -5.396061     -3.116016     12.273771     13.764901   :       1.0000
shell       3 of total       7 pairs       2
                 5    -5.396061      5.867742    -12.273771     14.635345   :       1.0000
                 6    -5.396061      5.867742     12.273771     14.635345   :       1.0000
shell       4 of total       7 pairs       2
                 7     2.384101     -7.607895    -12.273771     14.635897   :       1.0000
                 8     2.384101     -7.607895     12.273771     14.635897   :       1.0000
shell       5 of total       7 pairs       2
                 9     2.384101     10.359621    -12.273771     16.237338   :       1.0000
                10     2.384101     10.359621     12.273771     16.237338   :       1.0000
shell       6 of total       7 pairs       2
                11    10.164264     -3.116016    -12.273771     16.237835   :       1.0000
                12    10.164264     -3.116016     12.273771     16.237835   :       1.0000
shell       7 of total       7 pairs       2
                13    10.164264      5.867742    -12.273771     16.981994   :       1.0000
                14    10.164264      5.867742     12.273771     16.981994   :       1.0000
center             site_B            number of pairs
   13 [O_12_2py]  20 O            14
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       2
                 1    -2.384101      1.375863    -12.273771     12.578648   :       1.0000
                 2    -2.384101      1.375863     12.273771     12.578648   :       1.0000
shell       2 of total       7 pairs       2
                 3     5.396061     -3.116016    -12.273771     13.764901   :       1.0000
                 4     5.396061     -3.116016     12.273771     13.764901   :       1.0000
shell       3 of total       7 pairs       2
                 5     5.396061      5.867742    -12.273771     14.635345   :       1.0000
                 6     5.396061      5.867742     12.273771     14.635345   :       1.0000
shell       4 of total       7 pairs       2
                 7    -2.384101     -7.607895    -12.273771     14.635897   :       1.0000
                 8    -2.384101     -7.607895     12.273771     14.635897   :       1.0000
shell       5 of total       7 pairs       2
                 9    -2.384101     10.359621    -12.273771     16.237338   :       1.0000
                10    -2.384101     10.359621     12.273771     16.237338   :       1.0000
shell       6 of total       7 pairs       2
                11   -10.164264     -3.116016    -12.273771     16.237835   :       1.0000
                12   -10.164264     -3.116016     12.273771     16.237835   :       1.0000
shell       7 of total       7 pairs       2
                13   -10.164264      5.867742    -12.273771     16.981994   :       1.0000
                14   -10.164264      5.867742     12.273771     16.981994   :       1.0000
center             site_B            number of pairs
   13 [O_12_2py]  21 O            18
               no        px            py            pz           |p|               weight
max shells:       6
shell       1 of total       6 pairs       2
                 1     0.000000     -3.478511    -12.273771     12.757174   :       1.0000
                 2     0.000000     -3.478511     12.273771     12.757174   :       1.0000
shell       2 of total       6 pairs       2
                 3     0.000000      5.505247    -12.273771     13.451885   :       1.0000
                 4     0.000000      5.505247     12.273771     13.451885   :       1.0000
shell       3 of total       6 pairs       4
                 5    -7.780163      1.013368    -12.273771     14.567200   :       1.0000
                 6    -7.780163      1.013368     12.273771     14.567200   :       1.0000
                 7     7.780163      1.013368    -12.273771     14.567200   :       1.0000
                 8     7.780163      1.013368     12.273771     14.567200   :       1.0000
shell       4 of total       6 pairs       4
                 9    -7.780163     -7.970390    -12.273771     16.574182   :       1.0000
                10    -7.780163     -7.970390     12.273771     16.574182   :       1.0000
                11     7.780163     -7.970390    -12.273771     16.574182   :       1.0000
                12     7.780163     -7.970390     12.273771     16.574182   :       1.0000
shell       5 of total       6 pairs       2
                13     0.000000    -12.462269    -12.273771     17.491530   :       1.0000
                14     0.000000    -12.462269     12.273771     17.491530   :       1.0000
shell       6 of total       6 pairs       4
                15    -7.780163      9.997126    -12.273771     17.638563   :       1.0000
                16    -7.780163      9.997126     12.273771     17.638563   :       1.0000
                17     7.780163      9.997126    -12.273771     17.638563   :       1.0000
                18     7.780163      9.997126     12.273771     17.638563   :       1.0000
center             site_B            number of pairs
   13 [O_12_2py]  22 O            12
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       1
                 1    -2.383582      4.128486      0.000000      4.767165   :       1.0000
shell       2 of total       7 pairs       2
                 2    -2.383582     -4.855272      0.000000      5.408801   :       1.0000
                 3     5.396580     -0.363393      0.000000      5.408801   :       1.0000
shell       3 of total       7 pairs       2
                 4   -10.163745     -0.363393      0.000000     10.170239   :       1.0000
                 5     5.396580      8.620365      0.000000     10.170239   :       1.0000
shell       4 of total       7 pairs       1
                 6     5.396580     -9.347151      0.000000     10.793160   :       1.0000
shell       5 of total       7 pairs       2
                 7   -10.163745      8.620365      0.000000     13.327131   :       1.0000
                 8    -2.383582     13.112244      0.000000     13.327131   :       1.0000
shell       6 of total       7 pairs       2
                 9   -10.163745     -9.347151      0.000000     13.808365   :       1.0000
                10    13.176743      4.128486      0.000000     13.808365   :       1.0000
shell       7 of total       7 pairs       2
                11    -2.383582    -13.839030      0.000000     14.042799   :       1.0000
                12    13.176743     -4.855272      0.000000     14.042799   :       1.0000
center             site_B            number of pairs
   13 [O_12_2py]  23 O            12
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     2.383582      4.128486      0.000000      4.767165   :       1.0000
shell       2 of total       7 pairs       2
                 2    -5.396580     -0.363393      0.000000      5.408801   :       1.0000
                 3     2.383582     -4.855272      0.000000      5.408801   :       1.0000
shell       3 of total       7 pairs       2
                 4    -5.396580      8.620365      0.000000     10.170239   :       1.0000
                 5    10.163745     -0.363393      0.000000     10.170239   :       1.0000
shell       4 of total       7 pairs       1
                 6    -5.396580     -9.347151      0.000000     10.793160   :       1.0000
shell       5 of total       7 pairs       2
                 7     2.383582     13.112244      0.000000     13.327131   :       1.0000
                 8    10.163745      8.620365      0.000000     13.327131   :       1.0000
shell       6 of total       7 pairs       2
                 9   -13.176743      4.128486      0.000000     13.808365   :       1.0000
                10    10.163745     -9.347151      0.000000     13.808365   :       1.0000
shell       7 of total       7 pairs       2
                11   -13.176743     -4.855272      0.000000     14.042799   :       1.0000
                12     2.383582    -13.839030      0.000000     14.042799   :       1.0000
center             site_B            number of pairs
   13 [O_12_2py]  24 O            19
               no        px            py            pz           |p|               weight
max shells:       4
shell       1 of total       4 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :       1.0000
shell       2 of total       4 pairs       6
                 2    -7.780163     -4.491879      0.000000      8.983758   :       1.0000
                 3    -7.780163      4.491879      0.000000      8.983758   :       1.0000
                 4     0.000000     -8.983758      0.000000      8.983758   :       1.0000
                 5     0.000000      8.983758      0.000000      8.983758   :       1.0000
                 6     7.780163     -4.491879      0.000000      8.983758   :       1.0000
                 7     7.780163      4.491879      0.000000      8.983758   :       1.0000
shell       3 of total       4 pairs       6
                 8   -15.560325     -0.000000      0.000000     15.560325   :       1.0000
                 9    -7.780163    -13.475637      0.000000     15.560325   :       1.0000
                10    -7.780163     13.475637      0.000000     15.560325   :       1.0000
                11     7.780163    -13.475637      0.000000     15.560325   :       1.0000
                12     7.780163     13.475637      0.000000     15.560325   :       1.0000
                13    15.560325      0.000000      0.000000     15.560325   :       1.0000
shell       4 of total       4 pairs       6
                14   -15.560325     -8.983758      0.000000     17.967516   :       1.0000
                15   -15.560325      8.983758      0.000000     17.967516   :       1.0000
                16     0.000000    -17.967516      0.000000     17.967516   :       1.0000
                17     0.000000     17.967516      0.000000     17.967516   :       1.0000
                18    15.560325     -8.983758      0.000000     17.967516   :       1.0000
                19    15.560325      8.983758      0.000000     17.967516   :       1.0000
center             site_B            number of pairs
   13 [O_12_2py]  25 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209805     -3.115717     -4.091257      5.146853   :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209805      5.868041     -4.091257      7.156557   :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570358      1.376162     -4.091257      8.714501   :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989968      1.376162     -4.091257      9.081398   :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570358     -7.607596     -4.091257     11.485827   :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989968     -7.607596     -4.091257     11.766626   :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209805    -12.099475     -4.091257     12.774181   :       1.0000
shell       8 of total      14 pairs       1
                 8     7.570358     10.359920     -4.091257     13.467615   :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.989968     10.359920     -4.091257     13.707878   :       1.0000
shell      10 of total      14 pairs       1
                10    -0.209805     14.851799     -4.091257     15.406438   :       1.0000
shell      11 of total      14 pairs       1
                11    15.350520     -3.115717     -4.091257     16.189026   :       1.0000
shell      12 of total      14 pairs       1
                12   -15.770130     -3.115717     -4.091257     16.587438   :       1.0000
shell      13 of total      14 pairs       1
                13    15.350520      5.868041     -4.091257     16.935488   :       1.0000
shell      14 of total      14 pairs       1
                14   -15.770130      5.868041     -4.091257     17.316735   :       1.0000
center             site_B            number of pairs
   13 [O_12_2py]  26 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.803193      1.376162     -4.091257      5.146853   :       1.0000
shell       2 of total      14 pairs       1
                 2    -4.976970     -3.115717     -4.091257      7.156557   :       1.0000
shell       3 of total      14 pairs       1
                 3    -4.976970      5.868041     -4.091257      8.714501   :       1.0000
shell       4 of total      14 pairs       1
                 4     2.803193     -7.607596     -4.091257      9.081398   :       1.0000
shell       5 of total      14 pairs       1
                 5     2.803193     10.359920     -4.091257     11.485827   :       1.0000
shell       6 of total      14 pairs       1
                 6    10.583355     -3.115717     -4.091257     11.766626   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.583355      5.868041     -4.091257     12.774181   :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.757133      1.376162     -4.091257     13.467615   :       1.0000
shell       9 of total      14 pairs       1
                 9    -4.976970    -12.099475     -4.091257     13.707878   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.757133     -7.607596     -4.091257     15.406438   :       1.0000
shell      11 of total      14 pairs       1
                11    -4.976970     14.851799     -4.091257     16.189026   :       1.0000
shell      12 of total      14 pairs       1
                12    10.583355    -12.099475     -4.091257     16.587438   :       1.0000
shell      13 of total      14 pairs       1
                13   -12.757133     10.359920     -4.091257     16.935488   :       1.0000
shell      14 of total      14 pairs       1
                14     2.803193    -16.591354     -4.091257     17.316735   :       1.0000
center             site_B            number of pairs
   13 [O_12_2py]  27 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593388      1.012769     -4.091257      4.948711   :       1.0000
shell       2 of total      14 pairs       1
                 2     5.186775     -3.479110     -4.091257      7.466273   :       1.0000
shell       3 of total      14 pairs       1
                 3     5.186775      5.504648     -4.091257      8.598963   :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.593388     -7.970989     -4.091257      9.327417   :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.593388      9.996527     -4.091257     11.108312   :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.373550     -3.479110     -4.091257     11.681316   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373550      5.504648     -4.091257     12.435838   :       1.0000
shell       8 of total      14 pairs       1
                 8    12.966938      1.012769     -4.091257     13.634719   :       1.0000
shell       9 of total      14 pairs       1
                 9     5.186775    -12.462868     -4.091257     14.105463   :       1.0000
shell      10 of total      14 pairs       1
                10    12.966938     -7.970989     -4.091257     15.761235   :       1.0000
shell      11 of total      14 pairs       1
                11     5.186775     14.488406     -4.091257     15.923408   :       1.0000
shell      12 of total      14 pairs       1
                12   -10.373550    -12.462868     -4.091257     16.723397   :       1.0000
shell      13 of total      14 pairs       1
                13    12.966938      9.996527     -4.091257     16.876327   :       1.0000
shell      14 of total      14 pairs       1
                14    -2.593388    -16.954747     -4.091257     17.633136   :       1.0000
center             site_B            number of pairs
   13 [O_12_2py]  28 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.802674      4.128785      8.182514      9.584122   :       1.0000
shell       2 of total      15 pairs       1
                 2    -4.977489     -0.363094      8.182514      9.584402   :       1.0000
shell       3 of total      15 pairs       1
                 3     2.802674     -4.854973      8.182514      9.918633   :       1.0000
shell       4 of total      15 pairs       1
                 4    -4.977489      8.620664      8.182514     12.885837   :       1.0000
shell       5 of total      15 pairs       1
                 5    10.582837     -0.363094      8.182514     13.382145   :       1.0000
shell       6 of total      15 pairs       1
                 6    -4.977489     -9.346852      8.182514     13.382547   :       1.0000
shell       7 of total      15 pairs       1
                 7     2.802674     13.112543      8.182514     15.708193   :       1.0000
shell       8 of total      15 pairs       1
                 8   -12.757651      4.128785      8.182514     15.708535   :       1.0000
shell       9 of total      15 pairs       1
                 9    10.582837      8.620664      8.182514     15.914328   :       1.0000
shell      10 of total      15 pairs       1
                10   -12.757651     -4.854973      8.182514     15.914835   :       1.0000
shell      11 of total      15 pairs       1
                11    10.582837     -9.346852      8.182514     16.319118   :       1.0000
shell      12 of total      15 pairs       1
                12     2.802674    -13.838731      8.182514     16.319283   :       1.0000
shell      13 of total      15 pairs       1
                13     2.802674      4.128785    -16.365028     17.108945   :       1.0000
shell      14 of total      15 pairs       1
                14    -4.977489     -0.363094    -16.365028     17.109102   :       1.0000
shell      15 of total      15 pairs       1
                15     2.802674     -4.854973    -16.365028     17.298552   :       1.0000
center             site_B            number of pairs
   13 [O_12_2py]  29 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209286     -0.363094      8.182514      8.193240   :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209286      8.620664      8.182514     11.887523   :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570876      4.128785      8.182514     11.887749   :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989449      4.128785      8.182514     12.158606   :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570876     -4.854973      8.182514     12.159049   :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989449     -4.854973      8.182514     12.423993   :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209286     -9.346852      8.182514     12.424209   :       1.0000
shell       8 of total      14 pairs       1
                 8    -0.209286     -0.363094    -16.365028     16.370394   :       1.0000
shell       9 of total      14 pairs       1
                 9     7.570876     13.112543      8.182514     17.210767   :       1.0000
shell      10 of total      14 pairs       1
                10    -7.989449     13.112543      8.182514     17.398955   :       1.0000
shell      11 of total      14 pairs       1
                11    15.351039     -0.363094      8.182514     17.399419   :       1.0000
shell      12 of total      14 pairs       1
                12   -15.769612     -0.363094      8.182514     17.769807   :       1.0000
shell      13 of total      14 pairs       1
                13     7.570876    -13.838731      8.182514     17.770261   :       1.0000
shell      14 of total      14 pairs       1
                14    -7.989449    -13.838731      8.182514     17.952585   :       1.0000
center             site_B            number of pairs
   13 [O_12_2py]  30 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.593388      4.491280      8.182514      9.687662   :       1.0000
shell       2 of total      15 pairs       1
                 2     5.186775     -0.000599      8.182514      9.687940   :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.593388     -4.492478      8.182514      9.688217   :       1.0000
shell       4 of total      15 pairs       1
                 4     5.186775      8.983159      8.182514     13.211863   :       1.0000
shell       5 of total      15 pairs       1
                 5   -10.373550     -0.000599      8.182514     13.212270   :       1.0000
shell       6 of total      15 pairs       1
                 6     5.186775     -8.984357      8.182514     13.212677   :       1.0000
shell       7 of total      15 pairs       1
                 7    -2.593388     13.475038      8.182514     15.976728   :       1.0000
shell       8 of total      15 pairs       1
                 8   -10.373550      8.983159      8.182514     15.976897   :       1.0000
shell       9 of total      15 pairs       1
                 9    12.966938      4.491280      8.182514     15.977065   :       1.0000
shell      10 of total      15 pairs       1
                10    12.966938     -4.492478      8.182514     15.977402   :       1.0000
shell      11 of total      15 pairs       1
                11   -10.373550     -8.984357      8.182514     15.977570   :       1.0000
shell      12 of total      15 pairs       1
                12    -2.593388    -13.476236      8.182514     15.977739   :       1.0000
shell      13 of total      15 pairs       1
                13    -2.593388      4.491280    -16.365028     17.167161   :       1.0000
shell      14 of total      15 pairs       1
                14     5.186775     -0.000599    -16.365028     17.167317   :       1.0000
shell      15 of total      15 pairs       1
                15    -2.593388     -4.492478    -16.365028     17.167474   :       1.0000
center             site_B            number of pairs
   14 [O_13_2py]   1 Al           15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.803193      1.376162     10.693237     11.139884   :       1.0000
shell       2 of total      15 pairs       1
                 2    -4.976970     -3.115717     10.693237     12.199313   :       1.0000
shell       3 of total      15 pairs       1
                 3    -4.976970      5.868041     10.693237     13.173817   :       1.0000
shell       4 of total      15 pairs       1
                 4     2.803193     -7.607596     10.693237     13.419341   :       1.0000
shell       5 of total      15 pairs       1
                 5     2.803193      1.376162    -13.854306     14.201883   :       1.0000
shell       6 of total      15 pairs       1
                 6    -4.976970     -3.115717    -13.854306     15.047249   :       1.0000
shell       7 of total      15 pairs       1
                 7     2.803193     10.359920     10.693237     15.150285   :       1.0000
shell       8 of total      15 pairs       1
                 8    10.583355     -3.115717     10.693237     15.364258   :       1.0000
shell       9 of total      15 pairs       1
                 9    -4.976970      5.868041    -13.854306     15.847584   :       1.0000
shell      10 of total      15 pairs       1
                10     2.803193     -7.607596    -13.854306     16.052264   :       1.0000
shell      11 of total      15 pairs       1
                11    10.583355      5.868041     10.693237     16.148889   :       1.0000
shell      12 of total      15 pairs       1
                12   -12.757133      1.376162     10.693237     16.702801   :       1.0000
shell      13 of total      15 pairs       1
                13    -4.976970    -12.099475     10.693237     16.897125   :       1.0000
shell      14 of total      15 pairs       1
                14     2.803193     10.359920    -13.854306     17.525057   :       1.0000
shell      15 of total      15 pairs       1
                15    10.583355     -3.115717    -13.854306     17.710361   :       1.0000
center             site_B            number of pairs
   14 [O_13_2py]   2 Al           13
               no        px            py            pz           |p|               weight
max shells:      13
shell       1 of total      13 pairs       1
                 1     2.803193      1.376162     -6.601980      7.303276   :       1.0000
shell       2 of total      13 pairs       1
                 2    -4.976970     -3.115717     -6.601980      8.835387   :       1.0000
shell       3 of total      13 pairs       1
                 3    -4.976970      5.868041     -6.601980     10.138554   :       1.0000
shell       4 of total      13 pairs       1
                 4     2.803193     -7.607596     -6.601980     10.455599   :       1.0000
shell       5 of total      13 pairs       1
                 5     2.803193     10.359920     -6.601980     12.600475   :       1.0000
shell       6 of total      13 pairs       1
                 6    10.583355     -3.115717     -6.601980     12.856953   :       1.0000
shell       7 of total      13 pairs       1
                 7    10.583355      5.868041     -6.601980     13.785044   :       1.0000
shell       8 of total      13 pairs       1
                 8   -12.757133      1.376162     -6.601980     14.429982   :       1.0000
shell       9 of total      13 pairs       1
                 9    -4.976970    -12.099475     -6.601980     14.654476   :       1.0000
shell      10 of total      13 pairs       1
                10   -12.757133     -7.607596     -6.601980     16.254417   :       1.0000
shell      11 of total      13 pairs       1
                11    -4.976970     14.851799     -6.601980     16.998009   :       1.0000
shell      12 of total      13 pairs       1
                12    10.583355    -12.099475     -6.601980     17.377884   :       1.0000
shell      13 of total      13 pairs       1
                13   -12.757133     10.359920     -6.601980     17.710407   :       1.0000
center             site_B            number of pairs
   14 [O_13_2py]   3 Cr           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.803193      1.376162      5.671791      6.474637   :       1.0000
shell       2 of total      14 pairs       1
                 2    -4.976970     -3.115717      5.671791      8.163770   :       1.0000
shell       3 of total      14 pairs       1
                 3    -4.976970      5.868041      5.671791      9.558941   :       1.0000
shell       4 of total      14 pairs       1
                 4     2.803193     -7.607596      5.671791      9.894576   :       1.0000
shell       5 of total      14 pairs       1
                 5     2.803193     10.359920      5.671791     12.138989   :       1.0000
shell       6 of total      14 pairs       1
                 6    10.583355     -3.115717      5.671791     12.405012   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.583355      5.868041      5.671791     13.364525   :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.757133      1.376162      5.671791     14.028809   :       1.0000
shell       9 of total      14 pairs       1
                 9    -4.976970    -12.099475      5.671791     14.259619   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.757133     -7.607596      5.671791     15.899345   :       1.0000
shell      11 of total      14 pairs       1
                11    -4.976970     14.851799      5.671791     16.658793   :       1.0000
shell      12 of total      14 pairs       1
                12    10.583355    -12.099475      5.671791     17.046229   :       1.0000
shell      13 of total      14 pairs       1
                13   -12.757133     10.359920      5.671791     17.385097   :       1.0000
shell      14 of total      14 pairs       1
                14     2.803193    -16.591354      5.671791     17.756693   :       1.0000
center             site_B            number of pairs
   14 [O_13_2py]   4 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.803193      1.376162     -1.580534      3.499971   :       1.0000
shell       2 of total      14 pairs       1
                 2    -4.976970     -3.115717     -1.580534      6.080790   :       1.0000
shell       3 of total      14 pairs       1
                 3    -4.976970      5.868041     -1.580534      7.855076   :       1.0000
shell       4 of total      14 pairs       1
                 4     2.803193     -7.607596     -1.580534      8.260236   :       1.0000
shell       5 of total      14 pairs       1
                 5     2.803193     10.359920     -1.580534     10.848222   :       1.0000
shell       6 of total      14 pairs       1
                 6    10.583355     -3.115717     -1.580534     11.145097   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.583355      5.868041     -1.580534     12.204073   :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.757133      1.376162     -1.580534     12.928122   :       1.0000
shell       9 of total      14 pairs       1
                 9    -4.976970    -12.099475     -1.580534     13.178225   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.757133     -7.607596     -1.580534     14.937136   :       1.0000
shell      11 of total      14 pairs       1
                11    -4.976970     14.851799     -1.580534     15.743070   :       1.0000
shell      12 of total      14 pairs       1
                12    10.583355    -12.099475     -1.580534     16.152486   :       1.0000
shell      13 of total      14 pairs       1
                13   -12.757133     10.359920     -1.580534     16.509708   :       1.0000
shell      14 of total      14 pairs       1
                14     2.803193    -16.591354     -1.580534     16.900562   :       1.0000
center             site_B            number of pairs
   14 [O_13_2py]   5 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209805     -3.115717     -5.671873      6.474709   :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209805      5.868041     -5.671873      8.163827   :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570358      1.376162     -5.671873      9.558990   :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989968      1.376162     -5.671873      9.894622   :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570358     -7.607596     -5.671873     12.139027   :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989968     -7.607596     -5.671873     12.405049   :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209805    -12.099475     -5.671873     13.364560   :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.570358     10.359920     -5.671873     14.028842   :       1.0000
shell       9 of total      14 pairs       1
                 9     7.989968     10.359920     -5.671873     14.259652   :       1.0000
shell      10 of total      14 pairs       1
                10     0.209805     14.851799     -5.671873     15.899374   :       1.0000
shell      11 of total      14 pairs       1
                11   -15.350520     -3.115717     -5.671873     16.658821   :       1.0000
shell      12 of total      14 pairs       1
                12    15.770130     -3.115717     -5.671873     17.046256   :       1.0000
shell      13 of total      14 pairs       1
                13   -15.350520      5.868041     -5.671873     17.385124   :       1.0000
shell      14 of total      14 pairs       1
                14    15.770130      5.868041     -5.671873     17.756719   :       1.0000
center             site_B            number of pairs
   14 [O_13_2py]   6 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209805     -3.115717      1.580453      3.499934   :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209805      5.868041      1.580453      6.080769   :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570358      1.376162      1.580453      7.855060   :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989968      1.376162      1.580453      8.260220   :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570358     -7.607596      1.580453     10.848210   :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989968     -7.607596      1.580453     11.145086   :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209805    -12.099475      1.580453     12.204063   :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.570358     10.359920      1.580453     12.928112   :       1.0000
shell       9 of total      14 pairs       1
                 9     7.989968     10.359920      1.580453     13.178215   :       1.0000
shell      10 of total      14 pairs       1
                10     0.209805     14.851799      1.580453     14.937128   :       1.0000
shell      11 of total      14 pairs       1
                11   -15.350520     -3.115717      1.580453     15.743062   :       1.0000
shell      12 of total      14 pairs       1
                12    15.770130     -3.115717      1.580453     16.152478   :       1.0000
shell      13 of total      14 pairs       1
                13   -15.350520      5.868041      1.580453     16.509700   :       1.0000
shell      14 of total      14 pairs       1
                14    15.770130      5.868041      1.580453     16.900555   :       1.0000
center             site_B            number of pairs
   14 [O_13_2py]   7 Al           15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     0.209805     -3.115717    -10.693319     11.139963   :       1.0000
shell       2 of total      15 pairs       1
                 2     0.209805      5.868041    -10.693319     12.199385   :       1.0000
shell       3 of total      15 pairs       1
                 3    -7.570358      1.376162    -10.693319     13.173883   :       1.0000
shell       4 of total      15 pairs       1
                 4     7.989968      1.376162    -10.693319     13.419406   :       1.0000
shell       5 of total      15 pairs       1
                 5     0.209805     -3.115717     13.854224     14.201804   :       1.0000
shell       6 of total      15 pairs       1
                 6     0.209805      5.868041     13.854224     15.047174   :       1.0000
shell       7 of total      15 pairs       1
                 7    -7.570358     -7.607596    -10.693319     15.150343   :       1.0000
shell       8 of total      15 pairs       1
                 8     7.989968     -7.607596    -10.693319     15.364315   :       1.0000
shell       9 of total      15 pairs       1
                 9    -7.570358      1.376162     13.854224     15.847513   :       1.0000
shell      10 of total      15 pairs       1
                10     7.989968      1.376162     13.854224     16.052194   :       1.0000
shell      11 of total      15 pairs       1
                11     0.209805    -12.099475    -10.693319     16.148943   :       1.0000
shell      12 of total      15 pairs       1
                12    -7.570358     10.359920    -10.693319     16.702854   :       1.0000
shell      13 of total      15 pairs       1
                13     7.989968     10.359920    -10.693319     16.897177   :       1.0000
shell      14 of total      15 pairs       1
                14    -7.570358     -7.607596     13.854224     17.524992   :       1.0000
shell      15 of total      15 pairs       1
                15     7.989968     -7.607596     13.854224     17.710297   :       1.0000
center             site_B            number of pairs
   14 [O_13_2py]   8 Al           13
               no        px            py            pz           |p|               weight
max shells:      13
shell       1 of total      13 pairs       1
                 1     0.209805     -3.115717      6.601898      7.303202   :       1.0000
shell       2 of total      13 pairs       1
                 2     0.209805      5.868041      6.601898      8.835326   :       1.0000
shell       3 of total      13 pairs       1
                 3    -7.570358      1.376162      6.601898     10.138500   :       1.0000
shell       4 of total      13 pairs       1
                 4     7.989968      1.376162      6.601898     10.455547   :       1.0000
shell       5 of total      13 pairs       1
                 5    -7.570358     -7.607596      6.601898     12.600432   :       1.0000
shell       6 of total      13 pairs       1
                 6     7.989968     -7.607596      6.601898     12.856911   :       1.0000
shell       7 of total      13 pairs       1
                 7     0.209805    -12.099475      6.601898     13.785005   :       1.0000
shell       8 of total      13 pairs       1
                 8    -7.570358     10.359920      6.601898     14.429945   :       1.0000
shell       9 of total      13 pairs       1
                 9     7.989968     10.359920      6.601898     14.654439   :       1.0000
shell      10 of total      13 pairs       1
                10     0.209805     14.851799      6.601898     16.254384   :       1.0000
shell      11 of total      13 pairs       1
                11   -15.350520     -3.115717      6.601898     16.997977   :       1.0000
shell      12 of total      13 pairs       1
                12    15.770130     -3.115717      6.601898     17.377853   :       1.0000
shell      13 of total      13 pairs       1
                13   -15.350520      5.868041      6.601898     17.710376   :       1.0000
center             site_B            number of pairs
   14 [O_13_2py]   9 Al           14
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1    -2.383582      1.376162      2.510804      3.725510   :       1.0000
shell       2 of total       9 pairs       1
                 2     5.396580     -3.115717      2.510804      6.718252   :       1.0000
shell       3 of total       9 pairs       2
                 3    -2.383582     -7.607596      2.510804      8.358297   :       1.0000
                 4     5.396580      5.868041      2.510804      8.358297   :       1.0000
shell       4 of total       9 pairs       2
                 5   -10.163745     -3.115717      2.510804     10.923074   :       1.0000
                 6    -2.383582     10.359920      2.510804     10.923074   :       1.0000
shell       5 of total       9 pairs       1
                 7   -10.163745      5.868041      2.510804     12.001657   :       1.0000
shell       6 of total       9 pairs       2
                 8     5.396580    -12.099475      2.510804     13.484232   :       1.0000
                 9    13.176743      1.376162      2.510804     13.484232   :       1.0000
shell       7 of total       9 pairs       1
                10    13.176743     -7.607596      2.510804     15.420966   :       1.0000
shell       8 of total       9 pairs       2
                11   -10.163745    -12.099475      2.510804     16.000098   :       1.0000
                12     5.396580     14.851799      2.510804     16.000098   :       1.0000
shell       9 of total       9 pairs       2
                13    -2.383582    -16.591354      2.510804     16.948706   :       1.0000
                14    13.176743     10.359920      2.510804     16.948706   :       1.0000
center             site_B            number of pairs
   14 [O_13_2py]  10 Al           13
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1    -2.383582      1.376162      9.763130     10.143668   :       1.0000
shell       2 of total       9 pairs       1
                 2     5.396580     -3.115717      9.763130     11.582292   :       1.0000
shell       3 of total       9 pairs       2
                 3    -2.383582     -7.607596      9.763130     12.604590   :       1.0000
                 4     5.396580      5.868041      9.763130     12.604590   :       1.0000
shell       4 of total       9 pairs       2
                 5   -10.163745     -3.115717      9.763130     14.433576   :       1.0000
                 6    -2.383582     10.359920      9.763130     14.433576   :       1.0000
shell       5 of total       9 pairs       1
                 7    -2.383582      1.376162    -14.784412     15.038422   :       1.0000
shell       6 of total       9 pairs       1
                 8   -10.163745      5.868041      9.763130     15.266117   :       1.0000
shell       7 of total       9 pairs       1
                 9     5.396580     -3.115717    -14.784412     16.043990   :       1.0000
shell       8 of total       9 pairs       2
                10     5.396580    -12.099475      9.763130     16.457190   :       1.0000
                11    13.176743      1.376162      9.763130     16.457190   :       1.0000
shell       9 of total       9 pairs       2
                12    -2.383582     -7.607596    -14.784412     16.796899   :       1.0000
                13     5.396580      5.868041    -14.784412     16.796899   :       1.0000
center             site_B            number of pairs
   14 [O_13_2py]  11 Al           14
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1    -2.383582      1.376162     -2.510641      3.725400   :       1.0000
shell       2 of total       9 pairs       1
                 2     5.396580     -3.115717     -2.510641      6.718191   :       1.0000
shell       3 of total       9 pairs       2
                 3    -2.383582     -7.607596     -2.510641      8.358247   :       1.0000
                 4     5.396580      5.868041     -2.510641      8.358247   :       1.0000
shell       4 of total       9 pairs       2
                 5   -10.163745     -3.115717     -2.510641     10.923036   :       1.0000
                 6    -2.383582     10.359920     -2.510641     10.923036   :       1.0000
shell       5 of total       9 pairs       1
                 7   -10.163745      5.868041     -2.510641     12.001622   :       1.0000
shell       6 of total       9 pairs       2
                 8     5.396580    -12.099475     -2.510641     13.484201   :       1.0000
                 9    13.176743      1.376162     -2.510641     13.484201   :       1.0000
shell       7 of total       9 pairs       1
                10    13.176743     -7.607596     -2.510641     15.420940   :       1.0000
shell       8 of total       9 pairs       2
                11   -10.163745    -12.099475     -2.510641     16.000073   :       1.0000
                12     5.396580     14.851799     -2.510641     16.000073   :       1.0000
shell       9 of total       9 pairs       2
                13    -2.383582    -16.591354     -2.510641     16.948682   :       1.0000
                14    13.176743     10.359920     -2.510641     16.948682   :       1.0000
center             site_B            number of pairs
   14 [O_13_2py]  12 Al           13
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1    -2.383582      1.376162     -9.762967     10.143511   :       1.0000
shell       2 of total       9 pairs       1
                 2     5.396580     -3.115717     -9.762967     11.582154   :       1.0000
shell       3 of total       9 pairs       2
                 3    -2.383582     -7.607596     -9.762967     12.604464   :       1.0000
                 4     5.396580      5.868041     -9.762967     12.604464   :       1.0000
shell       4 of total       9 pairs       2
                 5   -10.163745     -3.115717     -9.762967     14.433466   :       1.0000
                 6    -2.383582     10.359920     -9.762967     14.433466   :       1.0000
shell       5 of total       9 pairs       1
                 7    -2.383582      1.376162     14.784576     15.038583   :       1.0000
shell       6 of total       9 pairs       1
                 8   -10.163745      5.868041     -9.762967     15.266013   :       1.0000
shell       7 of total       9 pairs       1
                 9     5.396580     -3.115717     14.784576     16.044141   :       1.0000
shell       8 of total       9 pairs       2
                10     5.396580    -12.099475     -9.762967     16.457092   :       1.0000
                11    13.176743      1.376162     -9.762967     16.457092   :       1.0000
shell       9 of total       9 pairs       2
                12    -2.383582     -7.607596     14.784576     16.797043   :       1.0000
                13     5.396580      5.868041     14.784576     16.797043   :       1.0000
center             site_B            number of pairs
   14 [O_13_2py]  13 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.593128      4.491729      8.182514      9.687801   :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.593128     -4.492029      8.182514      9.687940   :       1.0000
shell       3 of total      15 pairs       1
                 3     5.187034     -0.000150      8.182514      9.688078   :       1.0000
shell       4 of total      15 pairs       1
                 4   -10.373291     -0.000150      8.182514     13.212066   :       1.0000
shell       5 of total      15 pairs       1
                 5     5.187034      8.983608      8.182514     13.212270   :       1.0000
shell       6 of total      15 pairs       1
                 6     5.187034     -8.983908      8.182514     13.212474   :       1.0000
shell       7 of total      15 pairs       1
                 7   -10.373291      8.983608      8.182514     15.976981   :       1.0000
shell       8 of total      15 pairs       1
                 8    -2.593128     13.475487      8.182514     15.977065   :       1.0000
shell       9 of total      15 pairs       1
                 9   -10.373291     -8.983908      8.182514     15.977149   :       1.0000
shell      10 of total      15 pairs       1
                10    -2.593128    -13.475787      8.182514     15.977318   :       1.0000
shell      11 of total      15 pairs       1
                11    12.967197      4.491729      8.182514     15.977402   :       1.0000
shell      12 of total      15 pairs       1
                12    12.967197     -4.492029      8.182514     15.977486   :       1.0000
shell      13 of total      15 pairs       1
                13    -2.593128      4.491729    -16.365028     17.167239   :       1.0000
shell      14 of total      15 pairs       1
                14    -2.593128     -4.492029    -16.365028     17.167317   :       1.0000
shell      15 of total      15 pairs       1
                15     5.187034     -0.000150    -16.365028     17.167396   :       1.0000
center             site_B            number of pairs
   14 [O_13_2py]  14 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.419351     -0.000150      8.182514      8.193253   :       1.0000
shell       2 of total      14 pairs       1
                 2    -7.360812      4.491729      8.182514     11.887419   :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.360812     -4.492029      8.182514     11.887532   :       1.0000
shell       4 of total      14 pairs       1
                 4     0.419351      8.983608      8.182514     12.158726   :       1.0000
shell       5 of total      14 pairs       1
                 5     0.419351     -8.983908      8.182514     12.158947   :       1.0000
shell       6 of total      14 pairs       1
                 6     8.199513      4.491729      8.182514     12.424218   :       1.0000
shell       7 of total      14 pairs       1
                 7     8.199513     -4.492029      8.182514     12.424326   :       1.0000
shell       8 of total      14 pairs       1
                 8     0.419351     -0.000150    -16.365028     16.370400   :       1.0000
shell       9 of total      14 pairs       1
                 9   -15.140975     -0.000150      8.182514     17.210539   :       1.0000
shell      10 of total      14 pairs       1
                10    -7.360812     13.475487      8.182514     17.398961   :       1.0000
shell      11 of total      14 pairs       1
                11    -7.360812    -13.475787      8.182514     17.399193   :       1.0000
shell      12 of total      14 pairs       1
                12     8.199513     13.475487      8.182514     17.770040   :       1.0000
shell      13 of total      14 pairs       1
                13     8.199513    -13.475787      8.182514     17.770267   :       1.0000
shell      14 of total      14 pairs       1
                14    15.979676     -0.000150      8.182514     17.952816   :       1.0000
center             site_B            number of pairs
   14 [O_13_2py]  15 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -4.976970     -0.363094      8.182514      9.584133   :       1.0000
shell       2 of total      15 pairs       1
                 2     2.803193      4.128785      8.182514      9.584273   :       1.0000
shell       3 of total      15 pairs       1
                 3     2.803193     -4.854973      8.182514      9.918779   :       1.0000
shell       4 of total      15 pairs       1
                 4    -4.976970      8.620664      8.182514     12.885636   :       1.0000
shell       5 of total      15 pairs       1
                 5    -4.976970     -9.346852      8.182514     13.382354   :       1.0000
shell       6 of total      15 pairs       1
                 6    10.583355     -0.363094      8.182514     13.382555   :       1.0000
shell       7 of total      15 pairs       1
                 7   -12.757133      4.128785      8.182514     15.708114   :       1.0000
shell       8 of total      15 pairs       1
                 8     2.803193     13.112543      8.182514     15.708285   :       1.0000
shell       9 of total      15 pairs       1
                 9   -12.757133     -4.854973      8.182514     15.914419   :       1.0000
shell      10 of total      15 pairs       1
                10    10.583355      8.620664      8.182514     15.914673   :       1.0000
shell      11 of total      15 pairs       1
                11     2.803193    -13.838731      8.182514     16.319372   :       1.0000
shell      12 of total      15 pairs       1
                12    10.583355     -9.346852      8.182514     16.319454   :       1.0000
shell      13 of total      15 pairs       1
                13    -4.976970     -0.363094    -16.365028     17.108951   :       1.0000
shell      14 of total      15 pairs       1
                14     2.803193      4.128785    -16.365028     17.109030   :       1.0000
shell      15 of total      15 pairs       1
                15     2.803193     -4.854973    -16.365028     17.298636   :       1.0000
center             site_B            number of pairs
   14 [O_13_2py]  16 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.419351      2.752474     -4.091257      4.948773   :       1.0000
shell       2 of total      14 pairs       1
                 2     0.419351     -6.231284     -4.091257      7.466133   :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.360812     -1.739405     -4.091257      8.599155   :       1.0000
shell       4 of total      14 pairs       1
                 4     8.199513     -1.739405     -4.091257      9.327161   :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.360812      7.244353     -4.091257     11.108581   :       1.0000
shell       6 of total      14 pairs       1
                 6     8.199513      7.244353     -4.091257     11.681226   :       1.0000
shell       7 of total      14 pairs       1
                 7     0.419351     11.736232     -4.091257     12.435971   :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.360812    -10.723163     -4.091257     13.634741   :       1.0000
shell       9 of total      14 pairs       1
                 9     8.199513    -10.723163     -4.091257     14.105199   :       1.0000
shell      10 of total      14 pairs       1
                10     0.419351    -15.215042     -4.091257     15.761083   :       1.0000
shell      11 of total      14 pairs       1
                11   -15.140975      2.752474     -4.091257     15.923681   :       1.0000
shell      12 of total      14 pairs       1
                12    15.979676      2.752474     -4.091257     16.723174   :       1.0000
shell      13 of total      14 pairs       1
                13   -15.140975     -6.231284     -4.091257     16.876504   :       1.0000
shell      14 of total      14 pairs       1
                14    15.979676     -6.231284     -4.091257     17.632848   :       1.0000
center             site_B            number of pairs
   14 [O_13_2py]  17 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593128     -1.739405     -4.091257      5.146672   :       1.0000
shell       2 of total      14 pairs       1
                 2     5.187034      2.752474     -4.091257      7.156803   :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.593128      7.244353     -4.091257      8.714548   :       1.0000
shell       4 of total      14 pairs       1
                 4     5.187034     -6.231284     -4.091257      9.081443   :       1.0000
shell       5 of total      14 pairs       1
                 5   -10.373291      2.752474     -4.091257     11.485628   :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.593128    -10.723163     -4.091257     11.766432   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373291     -6.231284     -4.091257     12.773897   :       1.0000
shell       8 of total      14 pairs       1
                 8     5.187034     11.736232     -4.091257     13.467845   :       1.0000
shell       9 of total      14 pairs       1
                 9    12.967197     -1.739405     -4.091257     13.708104   :       1.0000
shell      10 of total      14 pairs       1
                10    12.967197      7.244353     -4.091257     15.406727   :       1.0000
shell      11 of total      14 pairs       1
                11   -10.373291     11.736232     -4.091257     16.188968   :       1.0000
shell      12 of total      14 pairs       1
                12     5.187034    -15.215042     -4.091257     16.587381   :       1.0000
shell      13 of total      14 pairs       1
                13    -2.593128     16.228111     -4.091257     16.935592   :       1.0000
shell      14 of total      14 pairs       1
                14    12.967197    -10.723163     -4.091257     17.316836   :       1.0000
center             site_B            number of pairs
   14 [O_13_2py]  18 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.803193     -1.376461     -4.091257      5.146933   :       1.0000
shell       2 of total      14 pairs       1
                 2    -4.976970      3.115418     -4.091257      7.156427   :       1.0000
shell       3 of total      14 pairs       1
                 3    -4.976970     -5.868340     -4.091257      8.714702   :       1.0000
shell       4 of total      14 pairs       1
                 4     2.803193      7.607297     -4.091257      9.081147   :       1.0000
shell       5 of total      14 pairs       1
                 5     2.803193    -10.360219     -4.091257     11.486097   :       1.0000
shell       6 of total      14 pairs       1
                 6    10.583355      3.115418     -4.091257     11.766547   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.583355     -5.868340     -4.091257     12.774318   :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.757133     -1.376461     -4.091257     13.467645   :       1.0000
shell       9 of total      14 pairs       1
                 9    -4.976970     12.099176     -4.091257     13.707613   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.757133      7.607297     -4.091257     15.406290   :       1.0000
shell      11 of total      14 pairs       1
                11    -4.976970    -14.852098     -4.091257     16.189300   :       1.0000
shell      12 of total      14 pairs       1
                12    10.583355     12.099176     -4.091257     16.587219   :       1.0000
shell      13 of total      14 pairs       1
                13   -12.757133    -10.360219     -4.091257     16.935671   :       1.0000
shell      14 of total      14 pairs       1
                14     2.803193     16.591055     -4.091257     17.316448   :       1.0000
center             site_B            number of pairs
   14 [O_13_2py]  19 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -5.186256     -0.000299     -8.182514      9.687662   :       1.0000
shell       2 of total      15 pairs       1
                 2     2.593906      4.491580     -8.182514      9.687940   :       1.0000
shell       3 of total      15 pairs       1
                 3     2.593906     -4.492178     -8.182514      9.688217   :       1.0000
shell       4 of total      15 pairs       1
                 4    -5.186256      8.983459     -8.182514     13.211863   :       1.0000
shell       5 of total      15 pairs       1
                 5    -5.186256     -8.984057     -8.182514     13.212270   :       1.0000
shell       6 of total      15 pairs       1
                 6    10.374069     -0.000299     -8.182514     13.212677   :       1.0000
shell       7 of total      15 pairs       1
                 7   -12.966419      4.491580     -8.182514     15.976728   :       1.0000
shell       8 of total      15 pairs       1
                 8   -12.966419     -4.492178     -8.182514     15.976897   :       1.0000
shell       9 of total      15 pairs       1
                 9     2.593906     13.475338     -8.182514     15.977065   :       1.0000
shell      10 of total      15 pairs       1
                10    10.374069      8.983459     -8.182514     15.977402   :       1.0000
shell      11 of total      15 pairs       1
                11     2.593906    -13.475936     -8.182514     15.977570   :       1.0000
shell      12 of total      15 pairs       1
                12    10.374069     -8.984057     -8.182514     15.977739   :       1.0000
shell      13 of total      15 pairs       1
                13    -5.186256     -0.000299     16.365028     17.167161   :       1.0000
shell      14 of total      15 pairs       1
                14     2.593906      4.491580     16.365028     17.167317   :       1.0000
shell      15 of total      15 pairs       1
                15     2.593906     -4.492178     16.365028     17.167474   :       1.0000
center             site_B            number of pairs
   14 [O_13_2py]  20 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.174296      4.491580     -8.182514      9.584122   :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.174296     -4.492178     -8.182514      9.584402   :       1.0000
shell       3 of total      15 pairs       1
                 3     5.605867     -0.000299     -8.182514      9.918633   :       1.0000
shell       4 of total      15 pairs       1
                 4    -9.954459     -0.000299     -8.182514     12.885837   :       1.0000
shell       5 of total      15 pairs       1
                 5     5.605867      8.983459     -8.182514     13.382145   :       1.0000
shell       6 of total      15 pairs       1
                 6     5.605867     -8.984057     -8.182514     13.382547   :       1.0000
shell       7 of total      15 pairs       1
                 7    -9.954459      8.983459     -8.182514     15.708193   :       1.0000
shell       8 of total      15 pairs       1
                 8    -9.954459     -8.984057     -8.182514     15.708535   :       1.0000
shell       9 of total      15 pairs       1
                 9    -2.174296     13.475338     -8.182514     15.914328   :       1.0000
shell      10 of total      15 pairs       1
                10    -2.174296    -13.475936     -8.182514     15.914835   :       1.0000
shell      11 of total      15 pairs       1
                11    13.386029      4.491580     -8.182514     16.319118   :       1.0000
shell      12 of total      15 pairs       1
                12    13.386029     -4.492178     -8.182514     16.319283   :       1.0000
shell      13 of total      15 pairs       1
                13    -2.174296      4.491580     16.365028     17.108945   :       1.0000
shell      14 of total      15 pairs       1
                14    -2.174296     -4.492178     16.365028     17.109102   :       1.0000
shell      15 of total      15 pairs       1
                15     5.605867     -0.000299     16.365028     17.298552   :       1.0000
center             site_B            number of pairs
   14 [O_13_2py]  21 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209805     -0.362794     -8.182514      8.193240   :       1.0000
shell       2 of total      14 pairs       1
                 2    -7.570358      4.129085     -8.182514     11.887523   :       1.0000
shell       3 of total      14 pairs       1
                 3     0.209805      8.620964     -8.182514     11.887749   :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.570358     -4.854673     -8.182514     12.158606   :       1.0000
shell       5 of total      14 pairs       1
                 5     7.989968      4.129085     -8.182514     12.159049   :       1.0000
shell       6 of total      14 pairs       1
                 6     0.209805     -9.346552     -8.182514     12.423993   :       1.0000
shell       7 of total      14 pairs       1
                 7     7.989968     -4.854673     -8.182514     12.424209   :       1.0000
shell       8 of total      14 pairs       1
                 8     0.209805     -0.362794     16.365028     16.370394   :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.570358     13.112843     -8.182514     17.210767   :       1.0000
shell      10 of total      14 pairs       1
                10   -15.350520     -0.362794     -8.182514     17.398955   :       1.0000
shell      11 of total      14 pairs       1
                11     7.989968     13.112843     -8.182514     17.399419   :       1.0000
shell      12 of total      14 pairs       1
                12    -7.570358    -13.838431     -8.182514     17.769807   :       1.0000
shell      13 of total      14 pairs       1
                13    15.770130     -0.362794     -8.182514     17.770261   :       1.0000
shell      14 of total      14 pairs       1
                14     7.989968    -13.838431     -8.182514     17.952585   :       1.0000
center             site_B            number of pairs
   14 [O_13_2py]  22 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.173777     -1.739555      4.091257      4.948711   :       1.0000
shell       2 of total      14 pairs       1
                 2     5.606385      2.752324      4.091257      7.466273   :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.173777      7.244203      4.091257      8.598963   :       1.0000
shell       4 of total      14 pairs       1
                 4     5.606385     -6.231434      4.091257      9.327417   :       1.0000
shell       5 of total      14 pairs       1
                 5    -9.953940      2.752324      4.091257     11.108312   :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.173777    -10.723313      4.091257     11.681316   :       1.0000
shell       7 of total      14 pairs       1
                 7    -9.953940     -6.231434      4.091257     12.435838   :       1.0000
shell       8 of total      14 pairs       1
                 8     5.606385     11.736082      4.091257     13.634719   :       1.0000
shell       9 of total      14 pairs       1
                 9    13.386548     -1.739555      4.091257     14.105463   :       1.0000
shell      10 of total      14 pairs       1
                10    13.386548      7.244203      4.091257     15.761235   :       1.0000
shell      11 of total      14 pairs       1
                11    -9.953940     11.736082      4.091257     15.923408   :       1.0000
shell      12 of total      14 pairs       1
                12     5.606385    -15.215192      4.091257     16.723397   :       1.0000
shell      13 of total      14 pairs       1
                13    -2.173777     16.227961      4.091257     16.876327   :       1.0000
shell      14 of total      14 pairs       1
                14    13.386548    -10.723313      4.091257     17.633136   :       1.0000
center             site_B            number of pairs
   14 [O_13_2py]  23 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593388     -1.739555      4.091257      5.146853   :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.186775      2.752324      4.091257      7.156557   :       1.0000
shell       3 of total      14 pairs       1
                 3     2.593388      7.244203      4.091257      8.714501   :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.186775     -6.231434      4.091257      9.081398   :       1.0000
shell       5 of total      14 pairs       1
                 5    10.373550      2.752324      4.091257     11.485827   :       1.0000
shell       6 of total      14 pairs       1
                 6     2.593388    -10.723313      4.091257     11.766626   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373550     -6.231434      4.091257     12.774181   :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.186775     11.736082      4.091257     13.467615   :       1.0000
shell       9 of total      14 pairs       1
                 9   -12.966938     -1.739555      4.091257     13.707878   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.966938      7.244203      4.091257     15.406438   :       1.0000
shell      11 of total      14 pairs       1
                11    10.373550     11.736082      4.091257     16.189026   :       1.0000
shell      12 of total      14 pairs       1
                12    -5.186775    -15.215192      4.091257     16.587438   :       1.0000
shell      13 of total      14 pairs       1
                13     2.593388     16.227961      4.091257     16.935488   :       1.0000
shell      14 of total      14 pairs       1
                14   -12.966938    -10.723313      4.091257     17.316735   :       1.0000
center             site_B            number of pairs
   14 [O_13_2py]  24 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209805      3.115717      4.091257      5.146853   :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209805     -5.868041      4.091257      7.156557   :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570358     -1.376162      4.091257      8.714501   :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989968     -1.376162      4.091257      9.081398   :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570358      7.607596      4.091257     11.485827   :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989968      7.607596      4.091257     11.766626   :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209805     12.099475      4.091257     12.774181   :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.570358    -10.359920      4.091257     13.467615   :       1.0000
shell       9 of total      14 pairs       1
                 9     7.989968    -10.359920      4.091257     13.707878   :       1.0000
shell      10 of total      14 pairs       1
                10     0.209805    -14.851799      4.091257     15.406438   :       1.0000
shell      11 of total      14 pairs       1
                11   -15.350520      3.115717      4.091257     16.189026   :       1.0000
shell      12 of total      14 pairs       1
                12    15.770130      3.115717      4.091257     16.587438   :       1.0000
shell      13 of total      14 pairs       1
                13   -15.350520     -5.868041      4.091257     16.935488   :       1.0000
shell      14 of total      14 pairs       1
                14    15.770130     -5.868041      4.091257     17.316735   :       1.0000
center             site_B            number of pairs
   14 [O_13_2py]  25 O            19
               no        px            py            pz           |p|               weight
max shells:       4
shell       1 of total       4 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :       1.0000
shell       2 of total       4 pairs       6
                 2    -7.780163     -4.491879      0.000000      8.983758   :       1.0000
                 3    -7.780163      4.491879      0.000000      8.983758   :       1.0000
                 4     0.000000     -8.983758      0.000000      8.983758   :       1.0000
                 5     0.000000      8.983758      0.000000      8.983758   :       1.0000
                 6     7.780163     -4.491879      0.000000      8.983758   :       1.0000
                 7     7.780163      4.491879      0.000000      8.983758   :       1.0000
shell       3 of total       4 pairs       6
                 8   -15.560325     -0.000000      0.000000     15.560325   :       1.0000
                 9    -7.780163    -13.475637      0.000000     15.560325   :       1.0000
                10    -7.780163     13.475637      0.000000     15.560325   :       1.0000
                11     7.780163    -13.475637      0.000000     15.560325   :       1.0000
                12     7.780163     13.475637      0.000000     15.560325   :       1.0000
                13    15.560325      0.000000      0.000000     15.560325   :       1.0000
shell       4 of total       4 pairs       6
                14   -15.560325     -8.983758      0.000000     17.967516   :       1.0000
                15   -15.560325      8.983758      0.000000     17.967516   :       1.0000
                16     0.000000    -17.967516      0.000000     17.967516   :       1.0000
                17     0.000000     17.967516      0.000000     17.967516   :       1.0000
                18    15.560325     -8.983758      0.000000     17.967516   :       1.0000
                19    15.560325      8.983758      0.000000     17.967516   :       1.0000
center             site_B            number of pairs
   14 [O_13_2py]  26 O            12
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       1
                 1    -4.767165     -0.000000      0.000000      4.767165   :       1.0000
shell       2 of total       7 pairs       2
                 2     3.012998     -4.491879      0.000000      5.408801   :       1.0000
                 3     3.012998      4.491879      0.000000      5.408801   :       1.0000
shell       3 of total       7 pairs       2
                 4    -4.767165     -8.983758      0.000000     10.170239   :       1.0000
                 5    -4.767165      8.983758      0.000000     10.170239   :       1.0000
shell       4 of total       7 pairs       1
                 6    10.793160      0.000000      0.000000     10.793160   :       1.0000
shell       5 of total       7 pairs       2
                 7   -12.547328     -4.491879      0.000000     13.327131   :       1.0000
                 8   -12.547328      4.491879      0.000000     13.327131   :       1.0000
shell       6 of total       7 pairs       2
                 9     3.012998    -13.475637      0.000000     13.808365   :       1.0000
                10     3.012998     13.475637      0.000000     13.808365   :       1.0000
shell       7 of total       7 pairs       2
                11    10.793160     -8.983758      0.000000     14.042799   :       1.0000
                12    10.793160      8.983758      0.000000     14.042799   :       1.0000
center             site_B            number of pairs
   14 [O_13_2py]  27 O            12
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       1
                 1    -2.383582      4.128486      0.000000      4.767165   :       1.0000
shell       2 of total       7 pairs       2
                 2    -2.383582     -4.855272      0.000000      5.408801   :       1.0000
                 3     5.396580     -0.363393      0.000000      5.408801   :       1.0000
shell       3 of total       7 pairs       2
                 4   -10.163745     -0.363393      0.000000     10.170239   :       1.0000
                 5     5.396580      8.620365      0.000000     10.170239   :       1.0000
shell       4 of total       7 pairs       1
                 6     5.396580     -9.347151      0.000000     10.793160   :       1.0000
shell       5 of total       7 pairs       2
                 7   -10.163745      8.620365      0.000000     13.327131   :       1.0000
                 8    -2.383582     13.112244      0.000000     13.327131   :       1.0000
shell       6 of total       7 pairs       2
                 9   -10.163745     -9.347151      0.000000     13.808365   :       1.0000
                10    13.176743      4.128486      0.000000     13.808365   :       1.0000
shell       7 of total       7 pairs       2
                11    -2.383582    -13.839030      0.000000     14.042799   :       1.0000
                12    13.176743     -4.855272      0.000000     14.042799   :       1.0000
center             site_B            number of pairs
   14 [O_13_2py]  28 O            18
               no        px            py            pz           |p|               weight
max shells:       6
shell       1 of total       6 pairs       2
                 1     3.012479     -1.739256    -12.273771     12.757174   :       1.0000
                 2     3.012479     -1.739256     12.273771     12.757174   :       1.0000
shell       2 of total       6 pairs       2
                 3    -4.767684      2.752623    -12.273771     13.451885   :       1.0000
                 4    -4.767684      2.752623     12.273771     13.451885   :       1.0000
shell       3 of total       6 pairs       4
                 5    -4.767684     -6.231135    -12.273771     14.567200   :       1.0000
                 6    -4.767684     -6.231135     12.273771     14.567200   :       1.0000
                 7     3.012479      7.244502    -12.273771     14.567200   :       1.0000
                 8     3.012479      7.244502     12.273771     14.567200   :       1.0000
shell       4 of total       6 pairs       4
                 9     3.012479    -10.723014    -12.273771     16.574182   :       1.0000
                10     3.012479    -10.723014     12.273771     16.574182   :       1.0000
                11    10.792642      2.752623    -12.273771     16.574182   :       1.0000
                12    10.792642      2.752623     12.273771     16.574182   :       1.0000
shell       5 of total       6 pairs       2
                13    10.792642     -6.231135    -12.273771     17.491530   :       1.0000
                14    10.792642     -6.231135     12.273771     17.491530   :       1.0000
shell       6 of total       6 pairs       4
                15   -12.547846     -1.739256    -12.273771     17.638563   :       1.0000
                16   -12.547846     -1.739256     12.273771     17.638563   :       1.0000
                17    -4.767684     11.736381    -12.273771     17.638563   :       1.0000
                18    -4.767684     11.736381     12.273771     17.638563   :       1.0000
center             site_B            number of pairs
   14 [O_13_2py]  29 O            14
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       2
                 1     0.000519      2.752623    -12.273771     12.578648   :       1.0000
                 2     0.000519      2.752623     12.273771     12.578648   :       1.0000
shell       2 of total       7 pairs       2
                 3     0.000519     -6.231135    -12.273771     13.764901   :       1.0000
                 4     0.000519     -6.231135     12.273771     13.764901   :       1.0000
shell       3 of total       7 pairs       2
                 5    -7.779644     -1.739256    -12.273771     14.635345   :       1.0000
                 6    -7.779644     -1.739256     12.273771     14.635345   :       1.0000
shell       4 of total       7 pairs       2
                 7     7.780681     -1.739256    -12.273771     14.635897   :       1.0000
                 8     7.780681     -1.739256     12.273771     14.635897   :       1.0000
shell       5 of total       7 pairs       2
                 9    -7.779644      7.244502    -12.273771     16.237338   :       1.0000
                10    -7.779644      7.244502     12.273771     16.237338   :       1.0000
shell       6 of total       7 pairs       2
                11     7.780681      7.244502    -12.273771     16.237835   :       1.0000
                12     7.780681      7.244502     12.273771     16.237835   :       1.0000
shell       7 of total       7 pairs       2
                13     0.000519     11.736381    -12.273771     16.981994   :       1.0000
                14     0.000519     11.736381     12.273771     16.981994   :       1.0000
center             site_B            number of pairs
   14 [O_13_2py]  30 O            14
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       2
                 1    -2.383582     -1.376761    -12.273771     12.578648   :       1.0000
                 2    -2.383582     -1.376761     12.273771     12.578648   :       1.0000
shell       2 of total       7 pairs       2
                 3     5.396580      3.115118    -12.273771     13.764901   :       1.0000
                 4     5.396580      3.115118     12.273771     13.764901   :       1.0000
shell       3 of total       7 pairs       2
                 5    -2.383582      7.606997    -12.273771     14.635345   :       1.0000
                 6    -2.383582      7.606997     12.273771     14.635345   :       1.0000
shell       4 of total       7 pairs       2
                 7     5.396580     -5.868640    -12.273771     14.635897   :       1.0000
                 8     5.396580     -5.868640     12.273771     14.635897   :       1.0000
shell       5 of total       7 pairs       2
                 9   -10.163745      3.115118    -12.273771     16.237338   :       1.0000
                10   -10.163745      3.115118     12.273771     16.237338   :       1.0000
shell       6 of total       7 pairs       2
                11    -2.383582    -10.360519    -12.273771     16.237835   :       1.0000
                12    -2.383582    -10.360519     12.273771     16.237835   :       1.0000
shell       7 of total       7 pairs       2
                13   -10.163745     -5.868640    -12.273771     16.981994   :       1.0000
                14   -10.163745     -5.868640     12.273771     16.981994   :       1.0000
center             site_B            number of pairs
   15 [O_14_2py]   1 Al           15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -0.209805     -3.115717     10.693237     11.139884   :       1.0000
shell       2 of total      15 pairs       1
                 2    -0.209805      5.868041     10.693237     12.199313   :       1.0000
shell       3 of total      15 pairs       1
                 3     7.570358      1.376162     10.693237     13.173817   :       1.0000
shell       4 of total      15 pairs       1
                 4    -7.989968      1.376162     10.693237     13.419341   :       1.0000
shell       5 of total      15 pairs       1
                 5    -0.209805     -3.115717    -13.854306     14.201883   :       1.0000
shell       6 of total      15 pairs       1
                 6    -0.209805      5.868041    -13.854306     15.047249   :       1.0000
shell       7 of total      15 pairs       1
                 7     7.570358     -7.607596     10.693237     15.150285   :       1.0000
shell       8 of total      15 pairs       1
                 8    -7.989968     -7.607596     10.693237     15.364258   :       1.0000
shell       9 of total      15 pairs       1
                 9     7.570358      1.376162    -13.854306     15.847584   :       1.0000
shell      10 of total      15 pairs       1
                10    -7.989968      1.376162    -13.854306     16.052264   :       1.0000
shell      11 of total      15 pairs       1
                11    -0.209805    -12.099475     10.693237     16.148889   :       1.0000
shell      12 of total      15 pairs       1
                12     7.570358     10.359920     10.693237     16.702801   :       1.0000
shell      13 of total      15 pairs       1
                13    -7.989968     10.359920     10.693237     16.897125   :       1.0000
shell      14 of total      15 pairs       1
                14     7.570358     -7.607596    -13.854306     17.525057   :       1.0000
shell      15 of total      15 pairs       1
                15    -7.989968     -7.607596    -13.854306     17.710361   :       1.0000
center             site_B            number of pairs
   15 [O_14_2py]   2 Al           13
               no        px            py            pz           |p|               weight
max shells:      13
shell       1 of total      13 pairs       1
                 1    -0.209805     -3.115717     -6.601980      7.303276   :       1.0000
shell       2 of total      13 pairs       1
                 2    -0.209805      5.868041     -6.601980      8.835387   :       1.0000
shell       3 of total      13 pairs       1
                 3     7.570358      1.376162     -6.601980     10.138554   :       1.0000
shell       4 of total      13 pairs       1
                 4    -7.989968      1.376162     -6.601980     10.455599   :       1.0000
shell       5 of total      13 pairs       1
                 5     7.570358     -7.607596     -6.601980     12.600475   :       1.0000
shell       6 of total      13 pairs       1
                 6    -7.989968     -7.607596     -6.601980     12.856953   :       1.0000
shell       7 of total      13 pairs       1
                 7    -0.209805    -12.099475     -6.601980     13.785044   :       1.0000
shell       8 of total      13 pairs       1
                 8     7.570358     10.359920     -6.601980     14.429982   :       1.0000
shell       9 of total      13 pairs       1
                 9    -7.989968     10.359920     -6.601980     14.654476   :       1.0000
shell      10 of total      13 pairs       1
                10    -0.209805     14.851799     -6.601980     16.254417   :       1.0000
shell      11 of total      13 pairs       1
                11    15.350520     -3.115717     -6.601980     16.998009   :       1.0000
shell      12 of total      13 pairs       1
                12   -15.770130     -3.115717     -6.601980     17.377884   :       1.0000
shell      13 of total      13 pairs       1
                13    15.350520      5.868041     -6.601980     17.710407   :       1.0000
center             site_B            number of pairs
   15 [O_14_2py]   3 Cr           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209805     -3.115717      5.671791      6.474637   :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209805      5.868041      5.671791      8.163770   :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570358      1.376162      5.671791      9.558941   :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989968      1.376162      5.671791      9.894576   :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570358     -7.607596      5.671791     12.138989   :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989968     -7.607596      5.671791     12.405012   :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209805    -12.099475      5.671791     13.364525   :       1.0000
shell       8 of total      14 pairs       1
                 8     7.570358     10.359920      5.671791     14.028809   :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.989968     10.359920      5.671791     14.259619   :       1.0000
shell      10 of total      14 pairs       1
                10    -0.209805     14.851799      5.671791     15.899345   :       1.0000
shell      11 of total      14 pairs       1
                11    15.350520     -3.115717      5.671791     16.658793   :       1.0000
shell      12 of total      14 pairs       1
                12   -15.770130     -3.115717      5.671791     17.046229   :       1.0000
shell      13 of total      14 pairs       1
                13    15.350520      5.868041      5.671791     17.385097   :       1.0000
shell      14 of total      14 pairs       1
                14   -15.770130      5.868041      5.671791     17.756693   :       1.0000
center             site_B            number of pairs
   15 [O_14_2py]   4 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209805     -3.115717     -1.580534      3.499971   :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209805      5.868041     -1.580534      6.080790   :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570358      1.376162     -1.580534      7.855076   :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989968      1.376162     -1.580534      8.260236   :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570358     -7.607596     -1.580534     10.848222   :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989968     -7.607596     -1.580534     11.145097   :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209805    -12.099475     -1.580534     12.204073   :       1.0000
shell       8 of total      14 pairs       1
                 8     7.570358     10.359920     -1.580534     12.928122   :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.989968     10.359920     -1.580534     13.178225   :       1.0000
shell      10 of total      14 pairs       1
                10    -0.209805     14.851799     -1.580534     14.937136   :       1.0000
shell      11 of total      14 pairs       1
                11    15.350520     -3.115717     -1.580534     15.743070   :       1.0000
shell      12 of total      14 pairs       1
                12   -15.770130     -3.115717     -1.580534     16.152486   :       1.0000
shell      13 of total      14 pairs       1
                13    15.350520      5.868041     -1.580534     16.509708   :       1.0000
shell      14 of total      14 pairs       1
                14   -15.770130      5.868041     -1.580534     16.900562   :       1.0000
center             site_B            number of pairs
   15 [O_14_2py]   5 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.803193      1.376162     -5.671873      6.474709   :       1.0000
shell       2 of total      14 pairs       1
                 2     4.976970     -3.115717     -5.671873      8.163827   :       1.0000
shell       3 of total      14 pairs       1
                 3     4.976970      5.868041     -5.671873      9.558990   :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.803193     -7.607596     -5.671873      9.894622   :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.803193     10.359920     -5.671873     12.139027   :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.583355     -3.115717     -5.671873     12.405049   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.583355      5.868041     -5.671873     13.364560   :       1.0000
shell       8 of total      14 pairs       1
                 8    12.757133      1.376162     -5.671873     14.028842   :       1.0000
shell       9 of total      14 pairs       1
                 9     4.976970    -12.099475     -5.671873     14.259652   :       1.0000
shell      10 of total      14 pairs       1
                10    12.757133     -7.607596     -5.671873     15.899374   :       1.0000
shell      11 of total      14 pairs       1
                11     4.976970     14.851799     -5.671873     16.658821   :       1.0000
shell      12 of total      14 pairs       1
                12   -10.583355    -12.099475     -5.671873     17.046256   :       1.0000
shell      13 of total      14 pairs       1
                13    12.757133     10.359920     -5.671873     17.385124   :       1.0000
shell      14 of total      14 pairs       1
                14    -2.803193    -16.591354     -5.671873     17.756719   :       1.0000
center             site_B            number of pairs
   15 [O_14_2py]   6 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.803193      1.376162      1.580453      3.499934   :       1.0000
shell       2 of total      14 pairs       1
                 2     4.976970     -3.115717      1.580453      6.080769   :       1.0000
shell       3 of total      14 pairs       1
                 3     4.976970      5.868041      1.580453      7.855060   :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.803193     -7.607596      1.580453      8.260220   :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.803193     10.359920      1.580453     10.848210   :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.583355     -3.115717      1.580453     11.145086   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.583355      5.868041      1.580453     12.204063   :       1.0000
shell       8 of total      14 pairs       1
                 8    12.757133      1.376162      1.580453     12.928112   :       1.0000
shell       9 of total      14 pairs       1
                 9     4.976970    -12.099475      1.580453     13.178215   :       1.0000
shell      10 of total      14 pairs       1
                10    12.757133     -7.607596      1.580453     14.937128   :       1.0000
shell      11 of total      14 pairs       1
                11     4.976970     14.851799      1.580453     15.743062   :       1.0000
shell      12 of total      14 pairs       1
                12   -10.583355    -12.099475      1.580453     16.152478   :       1.0000
shell      13 of total      14 pairs       1
                13    12.757133     10.359920      1.580453     16.509700   :       1.0000
shell      14 of total      14 pairs       1
                14    -2.803193    -16.591354      1.580453     16.900555   :       1.0000
center             site_B            number of pairs
   15 [O_14_2py]   7 Al           15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.803193      1.376162    -10.693319     11.139963   :       1.0000
shell       2 of total      15 pairs       1
                 2     4.976970     -3.115717    -10.693319     12.199385   :       1.0000
shell       3 of total      15 pairs       1
                 3     4.976970      5.868041    -10.693319     13.173883   :       1.0000
shell       4 of total      15 pairs       1
                 4    -2.803193     -7.607596    -10.693319     13.419406   :       1.0000
shell       5 of total      15 pairs       1
                 5    -2.803193      1.376162     13.854224     14.201804   :       1.0000
shell       6 of total      15 pairs       1
                 6     4.976970     -3.115717     13.854224     15.047174   :       1.0000
shell       7 of total      15 pairs       1
                 7    -2.803193     10.359920    -10.693319     15.150343   :       1.0000
shell       8 of total      15 pairs       1
                 8   -10.583355     -3.115717    -10.693319     15.364315   :       1.0000
shell       9 of total      15 pairs       1
                 9     4.976970      5.868041     13.854224     15.847513   :       1.0000
shell      10 of total      15 pairs       1
                10    -2.803193     -7.607596     13.854224     16.052194   :       1.0000
shell      11 of total      15 pairs       1
                11   -10.583355      5.868041    -10.693319     16.148943   :       1.0000
shell      12 of total      15 pairs       1
                12    12.757133      1.376162    -10.693319     16.702854   :       1.0000
shell      13 of total      15 pairs       1
                13     4.976970    -12.099475    -10.693319     16.897177   :       1.0000
shell      14 of total      15 pairs       1
                14    -2.803193     10.359920     13.854224     17.524992   :       1.0000
shell      15 of total      15 pairs       1
                15   -10.583355     -3.115717     13.854224     17.710297   :       1.0000
center             site_B            number of pairs
   15 [O_14_2py]   8 Al           13
               no        px            py            pz           |p|               weight
max shells:      13
shell       1 of total      13 pairs       1
                 1    -2.803193      1.376162      6.601898      7.303202   :       1.0000
shell       2 of total      13 pairs       1
                 2     4.976970     -3.115717      6.601898      8.835326   :       1.0000
shell       3 of total      13 pairs       1
                 3     4.976970      5.868041      6.601898     10.138500   :       1.0000
shell       4 of total      13 pairs       1
                 4    -2.803193     -7.607596      6.601898     10.455547   :       1.0000
shell       5 of total      13 pairs       1
                 5    -2.803193     10.359920      6.601898     12.600432   :       1.0000
shell       6 of total      13 pairs       1
                 6   -10.583355     -3.115717      6.601898     12.856911   :       1.0000
shell       7 of total      13 pairs       1
                 7   -10.583355      5.868041      6.601898     13.785005   :       1.0000
shell       8 of total      13 pairs       1
                 8    12.757133      1.376162      6.601898     14.429945   :       1.0000
shell       9 of total      13 pairs       1
                 9     4.976970    -12.099475      6.601898     14.654439   :       1.0000
shell      10 of total      13 pairs       1
                10    12.757133     -7.607596      6.601898     16.254384   :       1.0000
shell      11 of total      13 pairs       1
                11     4.976970     14.851799      6.601898     16.997977   :       1.0000
shell      12 of total      13 pairs       1
                12   -10.583355    -12.099475      6.601898     17.377853   :       1.0000
shell      13 of total      13 pairs       1
                13    12.757133     10.359920      6.601898     17.710376   :       1.0000
center             site_B            number of pairs
   15 [O_14_2py]   9 Al           14
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     2.383582      1.376162      2.510804      3.725510   :       1.0000
shell       2 of total       9 pairs       1
                 2    -5.396580     -3.115717      2.510804      6.718252   :       1.0000
shell       3 of total       9 pairs       2
                 3    -5.396580      5.868041      2.510804      8.358297   :       1.0000
                 4     2.383582     -7.607596      2.510804      8.358297   :       1.0000
shell       4 of total       9 pairs       2
                 5     2.383582     10.359920      2.510804     10.923074   :       1.0000
                 6    10.163745     -3.115717      2.510804     10.923074   :       1.0000
shell       5 of total       9 pairs       1
                 7    10.163745      5.868041      2.510804     12.001657   :       1.0000
shell       6 of total       9 pairs       2
                 8   -13.176743      1.376162      2.510804     13.484232   :       1.0000
                 9    -5.396580    -12.099475      2.510804     13.484232   :       1.0000
shell       7 of total       9 pairs       1
                10   -13.176743     -7.607596      2.510804     15.420966   :       1.0000
shell       8 of total       9 pairs       2
                11    -5.396580     14.851799      2.510804     16.000098   :       1.0000
                12    10.163745    -12.099475      2.510804     16.000098   :       1.0000
shell       9 of total       9 pairs       2
                13   -13.176743     10.359920      2.510804     16.948706   :       1.0000
                14     2.383582    -16.591354      2.510804     16.948706   :       1.0000
center             site_B            number of pairs
   15 [O_14_2py]  10 Al           13
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     2.383582      1.376162      9.763130     10.143668   :       1.0000
shell       2 of total       9 pairs       1
                 2    -5.396580     -3.115717      9.763130     11.582292   :       1.0000
shell       3 of total       9 pairs       2
                 3    -5.396580      5.868041      9.763130     12.604590   :       1.0000
                 4     2.383582     -7.607596      9.763130     12.604590   :       1.0000
shell       4 of total       9 pairs       2
                 5     2.383582     10.359920      9.763130     14.433576   :       1.0000
                 6    10.163745     -3.115717      9.763130     14.433576   :       1.0000
shell       5 of total       9 pairs       1
                 7     2.383582      1.376162    -14.784412     15.038422   :       1.0000
shell       6 of total       9 pairs       1
                 8    10.163745      5.868041      9.763130     15.266117   :       1.0000
shell       7 of total       9 pairs       1
                 9    -5.396580     -3.115717    -14.784412     16.043990   :       1.0000
shell       8 of total       9 pairs       2
                10   -13.176743      1.376162      9.763130     16.457190   :       1.0000
                11    -5.396580    -12.099475      9.763130     16.457190   :       1.0000
shell       9 of total       9 pairs       2
                12    -5.396580      5.868041    -14.784412     16.796899   :       1.0000
                13     2.383582     -7.607596    -14.784412     16.796899   :       1.0000
center             site_B            number of pairs
   15 [O_14_2py]  11 Al           14
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     2.383582      1.376162     -2.510641      3.725400   :       1.0000
shell       2 of total       9 pairs       1
                 2    -5.396580     -3.115717     -2.510641      6.718191   :       1.0000
shell       3 of total       9 pairs       2
                 3    -5.396580      5.868041     -2.510641      8.358247   :       1.0000
                 4     2.383582     -7.607596     -2.510641      8.358247   :       1.0000
shell       4 of total       9 pairs       2
                 5     2.383582     10.359920     -2.510641     10.923036   :       1.0000
                 6    10.163745     -3.115717     -2.510641     10.923036   :       1.0000
shell       5 of total       9 pairs       1
                 7    10.163745      5.868041     -2.510641     12.001622   :       1.0000
shell       6 of total       9 pairs       2
                 8   -13.176743      1.376162     -2.510641     13.484201   :       1.0000
                 9    -5.396580    -12.099475     -2.510641     13.484201   :       1.0000
shell       7 of total       9 pairs       1
                10   -13.176743     -7.607596     -2.510641     15.420940   :       1.0000
shell       8 of total       9 pairs       2
                11    -5.396580     14.851799     -2.510641     16.000073   :       1.0000
                12    10.163745    -12.099475     -2.510641     16.000073   :       1.0000
shell       9 of total       9 pairs       2
                13   -13.176743     10.359920     -2.510641     16.948682   :       1.0000
                14     2.383582    -16.591354     -2.510641     16.948682   :       1.0000
center             site_B            number of pairs
   15 [O_14_2py]  12 Al           13
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     2.383582      1.376162     -9.762967     10.143511   :       1.0000
shell       2 of total       9 pairs       1
                 2    -5.396580     -3.115717     -9.762967     11.582154   :       1.0000
shell       3 of total       9 pairs       2
                 3    -5.396580      5.868041     -9.762967     12.604464   :       1.0000
                 4     2.383582     -7.607596     -9.762967     12.604464   :       1.0000
shell       4 of total       9 pairs       2
                 5     2.383582     10.359920     -9.762967     14.433466   :       1.0000
                 6    10.163745     -3.115717     -9.762967     14.433466   :       1.0000
shell       5 of total       9 pairs       1
                 7     2.383582      1.376162     14.784576     15.038583   :       1.0000
shell       6 of total       9 pairs       1
                 8    10.163745      5.868041     -9.762967     15.266013   :       1.0000
shell       7 of total       9 pairs       1
                 9    -5.396580     -3.115717     14.784576     16.044141   :       1.0000
shell       8 of total       9 pairs       2
                10   -13.176743      1.376162     -9.762967     16.457092   :       1.0000
                11    -5.396580    -12.099475     -9.762967     16.457092   :       1.0000
shell       9 of total       9 pairs       2
                12    -5.396580      5.868041     14.784576     16.797043   :       1.0000
                13     2.383582     -7.607596     14.784576     16.797043   :       1.0000
center             site_B            number of pairs
   15 [O_14_2py]  13 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.174037      4.491729      8.182514      9.584133   :       1.0000
shell       2 of total      15 pairs       1
                 2     2.174037     -4.492029      8.182514      9.584273   :       1.0000
shell       3 of total      15 pairs       1
                 3    -5.606126     -0.000150      8.182514      9.918779   :       1.0000
shell       4 of total      15 pairs       1
                 4     9.954199     -0.000150      8.182514     12.885636   :       1.0000
shell       5 of total      15 pairs       1
                 5    -5.606126      8.983608      8.182514     13.382354   :       1.0000
shell       6 of total      15 pairs       1
                 6    -5.606126     -8.983908      8.182514     13.382555   :       1.0000
shell       7 of total      15 pairs       1
                 7     9.954199      8.983608      8.182514     15.708114   :       1.0000
shell       8 of total      15 pairs       1
                 8     9.954199     -8.983908      8.182514     15.708285   :       1.0000
shell       9 of total      15 pairs       1
                 9     2.174037     13.475487      8.182514     15.914419   :       1.0000
shell      10 of total      15 pairs       1
                10     2.174037    -13.475787      8.182514     15.914673   :       1.0000
shell      11 of total      15 pairs       1
                11   -13.386289      4.491729      8.182514     16.319372   :       1.0000
shell      12 of total      15 pairs       1
                12   -13.386289     -4.492029      8.182514     16.319454   :       1.0000
shell      13 of total      15 pairs       1
                13     2.174037      4.491729    -16.365028     17.108951   :       1.0000
shell      14 of total      15 pairs       1
                14     2.174037     -4.492029    -16.365028     17.109030   :       1.0000
shell      15 of total      15 pairs       1
                15    -5.606126     -0.000150    -16.365028     17.298636   :       1.0000
center             site_B            number of pairs
   15 [O_14_2py]  14 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     5.186516     -0.000150      8.182514      9.687801   :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.593647      4.491729      8.182514      9.687940   :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.593647     -4.492029      8.182514      9.688078   :       1.0000
shell       4 of total      15 pairs       1
                 4     5.186516      8.983608      8.182514     13.212066   :       1.0000
shell       5 of total      15 pairs       1
                 5     5.186516     -8.983908      8.182514     13.212270   :       1.0000
shell       6 of total      15 pairs       1
                 6   -10.373810     -0.000150      8.182514     13.212474   :       1.0000
shell       7 of total      15 pairs       1
                 7    12.966678      4.491729      8.182514     15.976981   :       1.0000
shell       8 of total      15 pairs       1
                 8    12.966678     -4.492029      8.182514     15.977065   :       1.0000
shell       9 of total      15 pairs       1
                 9    -2.593647     13.475487      8.182514     15.977149   :       1.0000
shell      10 of total      15 pairs       1
                10   -10.373810      8.983608      8.182514     15.977318   :       1.0000
shell      11 of total      15 pairs       1
                11    -2.593647    -13.475787      8.182514     15.977402   :       1.0000
shell      12 of total      15 pairs       1
                12   -10.373810     -8.983908      8.182514     15.977486   :       1.0000
shell      13 of total      15 pairs       1
                13     5.186516     -0.000150    -16.365028     17.167239   :       1.0000
shell      14 of total      15 pairs       1
                14    -2.593647      4.491729    -16.365028     17.167317   :       1.0000
shell      15 of total      15 pairs       1
                15    -2.593647     -4.492029    -16.365028     17.167396   :       1.0000
center             site_B            number of pairs
   15 [O_14_2py]  15 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209805     -0.363094      8.182514      8.193253   :       1.0000
shell       2 of total      14 pairs       1
                 2     7.570358      4.128785      8.182514     11.887419   :       1.0000
shell       3 of total      14 pairs       1
                 3    -0.209805      8.620664      8.182514     11.887532   :       1.0000
shell       4 of total      14 pairs       1
                 4     7.570358     -4.854973      8.182514     12.158726   :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.989968      4.128785      8.182514     12.158947   :       1.0000
shell       6 of total      14 pairs       1
                 6    -0.209805     -9.346852      8.182514     12.424218   :       1.0000
shell       7 of total      14 pairs       1
                 7    -7.989968     -4.854973      8.182514     12.424326   :       1.0000
shell       8 of total      14 pairs       1
                 8    -0.209805     -0.363094    -16.365028     16.370400   :       1.0000
shell       9 of total      14 pairs       1
                 9     7.570358     13.112543      8.182514     17.210539   :       1.0000
shell      10 of total      14 pairs       1
                10    15.350520     -0.363094      8.182514     17.398961   :       1.0000
shell      11 of total      14 pairs       1
                11    -7.989968     13.112543      8.182514     17.399193   :       1.0000
shell      12 of total      14 pairs       1
                12     7.570358    -13.838731      8.182514     17.770040   :       1.0000
shell      13 of total      14 pairs       1
                13   -15.770130     -0.363094      8.182514     17.770267   :       1.0000
shell      14 of total      14 pairs       1
                14    -7.989968    -13.838731      8.182514     17.952816   :       1.0000
center             site_B            number of pairs
   15 [O_14_2py]  16 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593647     -1.739405     -4.091257      5.146933   :       1.0000
shell       2 of total      14 pairs       1
                 2     5.186516      2.752474     -4.091257      7.156427   :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.593647      7.244353     -4.091257      8.714702   :       1.0000
shell       4 of total      14 pairs       1
                 4     5.186516     -6.231284     -4.091257      9.081147   :       1.0000
shell       5 of total      14 pairs       1
                 5   -10.373810      2.752474     -4.091257     11.486097   :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.593647    -10.723163     -4.091257     11.766547   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373810     -6.231284     -4.091257     12.774318   :       1.0000
shell       8 of total      14 pairs       1
                 8     5.186516     11.736232     -4.091257     13.467645   :       1.0000
shell       9 of total      14 pairs       1
                 9    12.966678     -1.739405     -4.091257     13.707613   :       1.0000
shell      10 of total      14 pairs       1
                10    12.966678      7.244353     -4.091257     15.406290   :       1.0000
shell      11 of total      14 pairs       1
                11   -10.373810     11.736232     -4.091257     16.189300   :       1.0000
shell      12 of total      14 pairs       1
                12     5.186516    -15.215042     -4.091257     16.587219   :       1.0000
shell      13 of total      14 pairs       1
                13    -2.593647     16.228111     -4.091257     16.935671   :       1.0000
shell      14 of total      14 pairs       1
                14    12.966678    -10.723163     -4.091257     17.316448   :       1.0000
center             site_B            number of pairs
   15 [O_14_2py]  17 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.174037     -1.739405     -4.091257      4.948773   :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.606126      2.752474     -4.091257      7.466133   :       1.0000
shell       3 of total      14 pairs       1
                 3     2.174037      7.244353     -4.091257      8.599155   :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.606126     -6.231284     -4.091257      9.327161   :       1.0000
shell       5 of total      14 pairs       1
                 5     9.954199      2.752474     -4.091257     11.108581   :       1.0000
shell       6 of total      14 pairs       1
                 6     2.174037    -10.723163     -4.091257     11.681226   :       1.0000
shell       7 of total      14 pairs       1
                 7     9.954199     -6.231284     -4.091257     12.435971   :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.606126     11.736232     -4.091257     13.634741   :       1.0000
shell       9 of total      14 pairs       1
                 9   -13.386289     -1.739405     -4.091257     14.105199   :       1.0000
shell      10 of total      14 pairs       1
                10   -13.386289      7.244353     -4.091257     15.761083   :       1.0000
shell      11 of total      14 pairs       1
                11     9.954199     11.736232     -4.091257     15.923681   :       1.0000
shell      12 of total      14 pairs       1
                12    -5.606126    -15.215042     -4.091257     16.723174   :       1.0000
shell      13 of total      14 pairs       1
                13     2.174037     16.228111     -4.091257     16.876504   :       1.0000
shell      14 of total      14 pairs       1
                14   -13.386289    -10.723163     -4.091257     17.632848   :       1.0000
center             site_B            number of pairs
   15 [O_14_2py]  18 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209805      3.115418     -4.091257      5.146672   :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209805     -5.868340     -4.091257      7.156803   :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570358     -1.376461     -4.091257      8.714548   :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989968     -1.376461     -4.091257      9.081443   :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570358      7.607297     -4.091257     11.485628   :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989968      7.607297     -4.091257     11.766432   :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209805     12.099176     -4.091257     12.773897   :       1.0000
shell       8 of total      14 pairs       1
                 8     7.570358    -10.360219     -4.091257     13.467845   :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.989968    -10.360219     -4.091257     13.708104   :       1.0000
shell      10 of total      14 pairs       1
                10    -0.209805    -14.852098     -4.091257     15.406727   :       1.0000
shell      11 of total      14 pairs       1
                11    15.350520      3.115418     -4.091257     16.188968   :       1.0000
shell      12 of total      14 pairs       1
                12   -15.770130      3.115418     -4.091257     16.587381   :       1.0000
shell      13 of total      14 pairs       1
                13    15.350520     -5.868340     -4.091257     16.935592   :       1.0000
shell      14 of total      14 pairs       1
                14   -15.770130     -5.868340     -4.091257     17.316836   :       1.0000
center             site_B            number of pairs
   15 [O_14_2py]  19 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.419091     -0.000299     -8.182514      8.193240   :       1.0000
shell       2 of total      14 pairs       1
                 2     7.361071      4.491580     -8.182514     11.887523   :       1.0000
shell       3 of total      14 pairs       1
                 3     7.361071     -4.492178     -8.182514     11.887749   :       1.0000
shell       4 of total      14 pairs       1
                 4    -0.419091      8.983459     -8.182514     12.158606   :       1.0000
shell       5 of total      14 pairs       1
                 5    -0.419091     -8.984057     -8.182514     12.159049   :       1.0000
shell       6 of total      14 pairs       1
                 6    -8.199254      4.491580     -8.182514     12.423993   :       1.0000
shell       7 of total      14 pairs       1
                 7    -8.199254     -4.492178     -8.182514     12.424209   :       1.0000
shell       8 of total      14 pairs       1
                 8    -0.419091     -0.000299     16.365028     16.370394   :       1.0000
shell       9 of total      14 pairs       1
                 9    15.141234     -0.000299     -8.182514     17.210767   :       1.0000
shell      10 of total      14 pairs       1
                10     7.361071     13.475338     -8.182514     17.398955   :       1.0000
shell      11 of total      14 pairs       1
                11     7.361071    -13.475936     -8.182514     17.399419   :       1.0000
shell      12 of total      14 pairs       1
                12    -8.199254     13.475338     -8.182514     17.769807   :       1.0000
shell      13 of total      14 pairs       1
                13    -8.199254    -13.475936     -8.182514     17.770261   :       1.0000
shell      14 of total      14 pairs       1
                14   -15.979417     -0.000299     -8.182514     17.952585   :       1.0000
center             site_B            number of pairs
   15 [O_14_2py]  20 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.592869      4.491580     -8.182514      9.687662   :       1.0000
shell       2 of total      15 pairs       1
                 2     2.592869     -4.492178     -8.182514      9.687940   :       1.0000
shell       3 of total      15 pairs       1
                 3    -5.187294     -0.000299     -8.182514      9.688217   :       1.0000
shell       4 of total      15 pairs       1
                 4    10.373032     -0.000299     -8.182514     13.211863   :       1.0000
shell       5 of total      15 pairs       1
                 5    -5.187294      8.983459     -8.182514     13.212270   :       1.0000
shell       6 of total      15 pairs       1
                 6    -5.187294     -8.984057     -8.182514     13.212677   :       1.0000
shell       7 of total      15 pairs       1
                 7    10.373032      8.983459     -8.182514     15.976728   :       1.0000
shell       8 of total      15 pairs       1
                 8     2.592869     13.475338     -8.182514     15.976897   :       1.0000
shell       9 of total      15 pairs       1
                 9    10.373032     -8.984057     -8.182514     15.977065   :       1.0000
shell      10 of total      15 pairs       1
                10     2.592869    -13.475936     -8.182514     15.977402   :       1.0000
shell      11 of total      15 pairs       1
                11   -12.967456      4.491580     -8.182514     15.977570   :       1.0000
shell      12 of total      15 pairs       1
                12   -12.967456     -4.492178     -8.182514     15.977739   :       1.0000
shell      13 of total      15 pairs       1
                13     2.592869      4.491580     16.365028     17.167161   :       1.0000
shell      14 of total      15 pairs       1
                14     2.592869     -4.492178     16.365028     17.167317   :       1.0000
shell      15 of total      15 pairs       1
                15    -5.187294     -0.000299     16.365028     17.167474   :       1.0000
center             site_B            number of pairs
   15 [O_14_2py]  21 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     4.976970     -0.362794     -8.182514      9.584122   :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.803193      4.129085     -8.182514      9.584402   :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.803193     -4.854673     -8.182514      9.918633   :       1.0000
shell       4 of total      15 pairs       1
                 4     4.976970      8.620964     -8.182514     12.885837   :       1.0000
shell       5 of total      15 pairs       1
                 5     4.976970     -9.346552     -8.182514     13.382145   :       1.0000
shell       6 of total      15 pairs       1
                 6   -10.583355     -0.362794     -8.182514     13.382547   :       1.0000
shell       7 of total      15 pairs       1
                 7    12.757133      4.129085     -8.182514     15.708193   :       1.0000
shell       8 of total      15 pairs       1
                 8    -2.803193     13.112843     -8.182514     15.708535   :       1.0000
shell       9 of total      15 pairs       1
                 9    12.757133     -4.854673     -8.182514     15.914328   :       1.0000
shell      10 of total      15 pairs       1
                10   -10.583355      8.620964     -8.182514     15.914835   :       1.0000
shell      11 of total      15 pairs       1
                11    -2.803193    -13.838431     -8.182514     16.319118   :       1.0000
shell      12 of total      15 pairs       1
                12   -10.583355     -9.346552     -8.182514     16.319283   :       1.0000
shell      13 of total      15 pairs       1
                13     4.976970     -0.362794     16.365028     17.108945   :       1.0000
shell      14 of total      15 pairs       1
                14    -2.803193      4.129085     16.365028     17.109102   :       1.0000
shell      15 of total      15 pairs       1
                15    -2.803193     -4.854673     16.365028     17.298552   :       1.0000
center             site_B            number of pairs
   15 [O_14_2py]  22 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593388     -1.739555      4.091257      5.146853   :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.186775      2.752324      4.091257      7.156557   :       1.0000
shell       3 of total      14 pairs       1
                 3     2.593388      7.244203      4.091257      8.714501   :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.186775     -6.231434      4.091257      9.081398   :       1.0000
shell       5 of total      14 pairs       1
                 5    10.373550      2.752324      4.091257     11.485827   :       1.0000
shell       6 of total      14 pairs       1
                 6     2.593388    -10.723313      4.091257     11.766626   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373550     -6.231434      4.091257     12.774181   :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.186775     11.736082      4.091257     13.467615   :       1.0000
shell       9 of total      14 pairs       1
                 9   -12.966938     -1.739555      4.091257     13.707878   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.966938      7.244203      4.091257     15.406438   :       1.0000
shell      11 of total      14 pairs       1
                11    10.373550     11.736082      4.091257     16.189026   :       1.0000
shell      12 of total      14 pairs       1
                12    -5.186775    -15.215192      4.091257     16.587438   :       1.0000
shell      13 of total      14 pairs       1
                13     2.593388     16.227961      4.091257     16.935488   :       1.0000
shell      14 of total      14 pairs       1
                14   -12.966938    -10.723313      4.091257     17.316735   :       1.0000
center             site_B            number of pairs
   15 [O_14_2py]  23 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.419610      2.752324      4.091257      4.948711   :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.419610     -6.231434      4.091257      7.466273   :       1.0000
shell       3 of total      14 pairs       1
                 3     7.360553     -1.739555      4.091257      8.598963   :       1.0000
shell       4 of total      14 pairs       1
                 4    -8.199773     -1.739555      4.091257      9.327417   :       1.0000
shell       5 of total      14 pairs       1
                 5     7.360553      7.244203      4.091257     11.108312   :       1.0000
shell       6 of total      14 pairs       1
                 6    -8.199773      7.244203      4.091257     11.681316   :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.419610     11.736082      4.091257     12.435838   :       1.0000
shell       8 of total      14 pairs       1
                 8     7.360553    -10.723313      4.091257     13.634719   :       1.0000
shell       9 of total      14 pairs       1
                 9    -8.199773    -10.723313      4.091257     14.105463   :       1.0000
shell      10 of total      14 pairs       1
                10    -0.419610    -15.215192      4.091257     15.761235   :       1.0000
shell      11 of total      14 pairs       1
                11    15.140715      2.752324      4.091257     15.923408   :       1.0000
shell      12 of total      14 pairs       1
                12   -15.979935      2.752324      4.091257     16.723397   :       1.0000
shell      13 of total      14 pairs       1
                13    15.140715     -6.231434      4.091257     16.876327   :       1.0000
shell      14 of total      14 pairs       1
                14   -15.979935     -6.231434      4.091257     17.633136   :       1.0000
center             site_B            number of pairs
   15 [O_14_2py]  24 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.803193     -1.376162      4.091257      5.146853   :       1.0000
shell       2 of total      14 pairs       1
                 2     4.976970      3.115717      4.091257      7.156557   :       1.0000
shell       3 of total      14 pairs       1
                 3     4.976970     -5.868041      4.091257      8.714501   :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.803193      7.607596      4.091257      9.081398   :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.803193    -10.359920      4.091257     11.485827   :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.583355      3.115717      4.091257     11.766626   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.583355     -5.868041      4.091257     12.774181   :       1.0000
shell       8 of total      14 pairs       1
                 8    12.757133     -1.376162      4.091257     13.467615   :       1.0000
shell       9 of total      14 pairs       1
                 9     4.976970     12.099475      4.091257     13.707878   :       1.0000
shell      10 of total      14 pairs       1
                10    12.757133      7.607596      4.091257     15.406438   :       1.0000
shell      11 of total      14 pairs       1
                11     4.976970    -14.851799      4.091257     16.189026   :       1.0000
shell      12 of total      14 pairs       1
                12   -10.583355     12.099475      4.091257     16.587438   :       1.0000
shell      13 of total      14 pairs       1
                13    12.757133    -10.359920      4.091257     16.935488   :       1.0000
shell      14 of total      14 pairs       1
                14    -2.803193     16.591354      4.091257     17.316735   :       1.0000
center             site_B            number of pairs
   15 [O_14_2py]  25 O            12
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     4.767165      0.000000      0.000000      4.767165   :       1.0000
shell       2 of total       7 pairs       2
                 2    -3.012998     -4.491879      0.000000      5.408801   :       1.0000
                 3    -3.012998      4.491879      0.000000      5.408801   :       1.0000
shell       3 of total       7 pairs       2
                 4     4.767165     -8.983758      0.000000     10.170239   :       1.0000
                 5     4.767165      8.983758      0.000000     10.170239   :       1.0000
shell       4 of total       7 pairs       1
                 6   -10.793160     -0.000000      0.000000     10.793160   :       1.0000
shell       5 of total       7 pairs       2
                 7    12.547328     -4.491879      0.000000     13.327131   :       1.0000
                 8    12.547328      4.491879      0.000000     13.327131   :       1.0000
shell       6 of total       7 pairs       2
                 9    -3.012998    -13.475637      0.000000     13.808365   :       1.0000
                10    -3.012998     13.475637      0.000000     13.808365   :       1.0000
shell       7 of total       7 pairs       2
                11   -10.793160     -8.983758      0.000000     14.042799   :       1.0000
                12   -10.793160      8.983758      0.000000     14.042799   :       1.0000
center             site_B            number of pairs
   15 [O_14_2py]  26 O            19
               no        px            py            pz           |p|               weight
max shells:       4
shell       1 of total       4 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :       1.0000
shell       2 of total       4 pairs       6
                 2    -7.780163     -4.491879      0.000000      8.983758   :       1.0000
                 3    -7.780163      4.491879      0.000000      8.983758   :       1.0000
                 4     0.000000     -8.983758      0.000000      8.983758   :       1.0000
                 5     0.000000      8.983758      0.000000      8.983758   :       1.0000
                 6     7.780163     -4.491879      0.000000      8.983758   :       1.0000
                 7     7.780163      4.491879      0.000000      8.983758   :       1.0000
shell       3 of total       4 pairs       6
                 8   -15.560325     -0.000000      0.000000     15.560325   :       1.0000
                 9    -7.780163    -13.475637      0.000000     15.560325   :       1.0000
                10    -7.780163     13.475637      0.000000     15.560325   :       1.0000
                11     7.780163    -13.475637      0.000000     15.560325   :       1.0000
                12     7.780163     13.475637      0.000000     15.560325   :       1.0000
                13    15.560325      0.000000      0.000000     15.560325   :       1.0000
shell       4 of total       4 pairs       6
                14   -15.560325     -8.983758      0.000000     17.967516   :       1.0000
                15   -15.560325      8.983758      0.000000     17.967516   :       1.0000
                16     0.000000    -17.967516      0.000000     17.967516   :       1.0000
                17     0.000000     17.967516      0.000000     17.967516   :       1.0000
                18    15.560325     -8.983758      0.000000     17.967516   :       1.0000
                19    15.560325      8.983758      0.000000     17.967516   :       1.0000
center             site_B            number of pairs
   15 [O_14_2py]  27 O            12
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     2.383582      4.128486      0.000000      4.767165   :       1.0000
shell       2 of total       7 pairs       2
                 2    -5.396580     -0.363393      0.000000      5.408801   :       1.0000
                 3     2.383582     -4.855272      0.000000      5.408801   :       1.0000
shell       3 of total       7 pairs       2
                 4    -5.396580      8.620365      0.000000     10.170239   :       1.0000
                 5    10.163745     -0.363393      0.000000     10.170239   :       1.0000
shell       4 of total       7 pairs       1
                 6    -5.396580     -9.347151      0.000000     10.793160   :       1.0000
shell       5 of total       7 pairs       2
                 7     2.383582     13.112244      0.000000     13.327131   :       1.0000
                 8    10.163745      8.620365      0.000000     13.327131   :       1.0000
shell       6 of total       7 pairs       2
                 9   -13.176743      4.128486      0.000000     13.808365   :       1.0000
                10    10.163745     -9.347151      0.000000     13.808365   :       1.0000
shell       7 of total       7 pairs       2
                11   -13.176743     -4.855272      0.000000     14.042799   :       1.0000
                12     2.383582    -13.839030      0.000000     14.042799   :       1.0000
center             site_B            number of pairs
   15 [O_14_2py]  28 O            14
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       2
                 1    -0.000519      2.752623    -12.273771     12.578648   :       1.0000
                 2    -0.000519      2.752623     12.273771     12.578648   :       1.0000
shell       2 of total       7 pairs       2
                 3    -0.000519     -6.231135    -12.273771     13.764901   :       1.0000
                 4    -0.000519     -6.231135     12.273771     13.764901   :       1.0000
shell       3 of total       7 pairs       2
                 5     7.779644     -1.739256    -12.273771     14.635345   :       1.0000
                 6     7.779644     -1.739256     12.273771     14.635345   :       1.0000
shell       4 of total       7 pairs       2
                 7    -7.780681     -1.739256    -12.273771     14.635897   :       1.0000
                 8    -7.780681     -1.739256     12.273771     14.635897   :       1.0000
shell       5 of total       7 pairs       2
                 9     7.779644      7.244502    -12.273771     16.237338   :       1.0000
                10     7.779644      7.244502     12.273771     16.237338   :       1.0000
shell       6 of total       7 pairs       2
                11    -7.780681      7.244502    -12.273771     16.237835   :       1.0000
                12    -7.780681      7.244502     12.273771     16.237835   :       1.0000
shell       7 of total       7 pairs       2
                13    -0.000519     11.736381    -12.273771     16.981994   :       1.0000
                14    -0.000519     11.736381     12.273771     16.981994   :       1.0000
center             site_B            number of pairs
   15 [O_14_2py]  29 O            18
               no        px            py            pz           |p|               weight
max shells:       6
shell       1 of total       6 pairs       2
                 1    -3.012479     -1.739256    -12.273771     12.757174   :       1.0000
                 2    -3.012479     -1.739256     12.273771     12.757174   :       1.0000
shell       2 of total       6 pairs       2
                 3     4.767684      2.752623    -12.273771     13.451885   :       1.0000
                 4     4.767684      2.752623     12.273771     13.451885   :       1.0000
shell       3 of total       6 pairs       4
                 5    -3.012479      7.244502    -12.273771     14.567200   :       1.0000
                 6    -3.012479      7.244502     12.273771     14.567200   :       1.0000
                 7     4.767684     -6.231135    -12.273771     14.567200   :       1.0000
                 8     4.767684     -6.231135     12.273771     14.567200   :       1.0000
shell       4 of total       6 pairs       4
                 9   -10.792642      2.752623    -12.273771     16.574182   :       1.0000
                10   -10.792642      2.752623     12.273771     16.574182   :       1.0000
                11    -3.012479    -10.723014    -12.273771     16.574182   :       1.0000
                12    -3.012479    -10.723014     12.273771     16.574182   :       1.0000
shell       5 of total       6 pairs       2
                13   -10.792642     -6.231135    -12.273771     17.491530   :       1.0000
                14   -10.792642     -6.231135     12.273771     17.491530   :       1.0000
shell       6 of total       6 pairs       4
                15     4.767684     11.736381    -12.273771     17.638563   :       1.0000
                16     4.767684     11.736381     12.273771     17.638563   :       1.0000
                17    12.547846     -1.739256    -12.273771     17.638563   :       1.0000
                18    12.547846     -1.739256     12.273771     17.638563   :       1.0000
center             site_B            number of pairs
   15 [O_14_2py]  30 O            14
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       2
                 1     2.383582     -1.376761    -12.273771     12.578648   :       1.0000
                 2     2.383582     -1.376761     12.273771     12.578648   :       1.0000
shell       2 of total       7 pairs       2
                 3    -5.396580      3.115118    -12.273771     13.764901   :       1.0000
                 4    -5.396580      3.115118     12.273771     13.764901   :       1.0000
shell       3 of total       7 pairs       2
                 5     2.383582      7.606997    -12.273771     14.635345   :       1.0000
                 6     2.383582      7.606997     12.273771     14.635345   :       1.0000
shell       4 of total       7 pairs       2
                 7    -5.396580     -5.868640    -12.273771     14.635897   :       1.0000
                 8    -5.396580     -5.868640     12.273771     14.635897   :       1.0000
shell       5 of total       7 pairs       2
                 9    10.163745      3.115118    -12.273771     16.237338   :       1.0000
                10    10.163745      3.115118     12.273771     16.237338   :       1.0000
shell       6 of total       7 pairs       2
                11     2.383582    -10.360519    -12.273771     16.237835   :       1.0000
                12     2.383582    -10.360519     12.273771     16.237835   :       1.0000
shell       7 of total       7 pairs       2
                13    10.163745     -5.868640    -12.273771     16.981994   :       1.0000
                14    10.163745     -5.868640     12.273771     16.981994   :       1.0000
center             site_B            number of pairs
   16 [O_15_2py]   1 Al           15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.593388      1.739555     10.693237     11.139884   :       1.0000
shell       2 of total      15 pairs       1
                 2     5.186775     -2.752324     10.693237     12.199313   :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.593388     -7.244203     10.693237     13.173817   :       1.0000
shell       4 of total      15 pairs       1
                 4     5.186775      6.231434     10.693237     13.419341   :       1.0000
shell       5 of total      15 pairs       1
                 5    -2.593388      1.739555    -13.854306     14.201883   :       1.0000
shell       6 of total      15 pairs       1
                 6     5.186775     -2.752324    -13.854306     15.047249   :       1.0000
shell       7 of total      15 pairs       1
                 7   -10.373550     -2.752324     10.693237     15.150285   :       1.0000
shell       8 of total      15 pairs       1
                 8    -2.593388     10.723313     10.693237     15.364258   :       1.0000
shell       9 of total      15 pairs       1
                 9    -2.593388     -7.244203    -13.854306     15.847584   :       1.0000
shell      10 of total      15 pairs       1
                10     5.186775      6.231434    -13.854306     16.052264   :       1.0000
shell      11 of total      15 pairs       1
                11   -10.373550      6.231434     10.693237     16.148889   :       1.0000
shell      12 of total      15 pairs       1
                12     5.186775    -11.736082     10.693237     16.702801   :       1.0000
shell      13 of total      15 pairs       1
                13    12.966938      1.739555     10.693237     16.897125   :       1.0000
shell      14 of total      15 pairs       1
                14   -10.373550     -2.752324    -13.854306     17.525057   :       1.0000
shell      15 of total      15 pairs       1
                15    -2.593388     10.723313    -13.854306     17.710361   :       1.0000
center             site_B            number of pairs
   16 [O_15_2py]   2 Al           13
               no        px            py            pz           |p|               weight
max shells:      13
shell       1 of total      13 pairs       1
                 1    -2.593388      1.739555     -6.601980      7.303276   :       1.0000
shell       2 of total      13 pairs       1
                 2     5.186775     -2.752324     -6.601980      8.835387   :       1.0000
shell       3 of total      13 pairs       1
                 3    -2.593388     -7.244203     -6.601980     10.138554   :       1.0000
shell       4 of total      13 pairs       1
                 4     5.186775      6.231434     -6.601980     10.455599   :       1.0000
shell       5 of total      13 pairs       1
                 5   -10.373550     -2.752324     -6.601980     12.600475   :       1.0000
shell       6 of total      13 pairs       1
                 6    -2.593388     10.723313     -6.601980     12.856953   :       1.0000
shell       7 of total      13 pairs       1
                 7   -10.373550      6.231434     -6.601980     13.785044   :       1.0000
shell       8 of total      13 pairs       1
                 8     5.186775    -11.736082     -6.601980     14.429982   :       1.0000
shell       9 of total      13 pairs       1
                 9    12.966938      1.739555     -6.601980     14.654476   :       1.0000
shell      10 of total      13 pairs       1
                10    12.966938     -7.244203     -6.601980     16.254417   :       1.0000
shell      11 of total      13 pairs       1
                11   -10.373550    -11.736082     -6.601980     16.998009   :       1.0000
shell      12 of total      13 pairs       1
                12     5.186775     15.215192     -6.601980     17.377884   :       1.0000
shell      13 of total      13 pairs       1
                13    -2.593388    -16.227961     -6.601980     17.710407   :       1.0000
center             site_B            number of pairs
   16 [O_15_2py]   3 Cr           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593388      1.739555      5.671791      6.474637   :       1.0000
shell       2 of total      14 pairs       1
                 2     5.186775     -2.752324      5.671791      8.163770   :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.593388     -7.244203      5.671791      9.558941   :       1.0000
shell       4 of total      14 pairs       1
                 4     5.186775      6.231434      5.671791      9.894576   :       1.0000
shell       5 of total      14 pairs       1
                 5   -10.373550     -2.752324      5.671791     12.138989   :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.593388     10.723313      5.671791     12.405012   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373550      6.231434      5.671791     13.364525   :       1.0000
shell       8 of total      14 pairs       1
                 8     5.186775    -11.736082      5.671791     14.028809   :       1.0000
shell       9 of total      14 pairs       1
                 9    12.966938      1.739555      5.671791     14.259619   :       1.0000
shell      10 of total      14 pairs       1
                10    12.966938     -7.244203      5.671791     15.899345   :       1.0000
shell      11 of total      14 pairs       1
                11   -10.373550    -11.736082      5.671791     16.658793   :       1.0000
shell      12 of total      14 pairs       1
                12     5.186775     15.215192      5.671791     17.046229   :       1.0000
shell      13 of total      14 pairs       1
                13    -2.593388    -16.227961      5.671791     17.385097   :       1.0000
shell      14 of total      14 pairs       1
                14    12.966938     10.723313      5.671791     17.756693   :       1.0000
center             site_B            number of pairs
   16 [O_15_2py]   4 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593388      1.739555     -1.580534      3.499971   :       1.0000
shell       2 of total      14 pairs       1
                 2     5.186775     -2.752324     -1.580534      6.080790   :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.593388     -7.244203     -1.580534      7.855076   :       1.0000
shell       4 of total      14 pairs       1
                 4     5.186775      6.231434     -1.580534      8.260236   :       1.0000
shell       5 of total      14 pairs       1
                 5   -10.373550     -2.752324     -1.580534     10.848222   :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.593388     10.723313     -1.580534     11.145097   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373550      6.231434     -1.580534     12.204073   :       1.0000
shell       8 of total      14 pairs       1
                 8     5.186775    -11.736082     -1.580534     12.928122   :       1.0000
shell       9 of total      14 pairs       1
                 9    12.966938      1.739555     -1.580534     13.178225   :       1.0000
shell      10 of total      14 pairs       1
                10    12.966938     -7.244203     -1.580534     14.937136   :       1.0000
shell      11 of total      14 pairs       1
                11   -10.373550    -11.736082     -1.580534     15.743070   :       1.0000
shell      12 of total      14 pairs       1
                12     5.186775     15.215192     -1.580534     16.152486   :       1.0000
shell      13 of total      14 pairs       1
                13    -2.593388    -16.227961     -1.580534     16.509708   :       1.0000
shell      14 of total      14 pairs       1
                14    12.966938     10.723313     -1.580534     16.900562   :       1.0000
center             site_B            number of pairs
   16 [O_15_2py]   5 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593388      1.739555     -5.671873      6.474709   :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.186775     -2.752324     -5.671873      8.163827   :       1.0000
shell       3 of total      14 pairs       1
                 3     2.593388     -7.244203     -5.671873      9.558990   :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.186775      6.231434     -5.671873      9.894622   :       1.0000
shell       5 of total      14 pairs       1
                 5    10.373550     -2.752324     -5.671873     12.139027   :       1.0000
shell       6 of total      14 pairs       1
                 6     2.593388     10.723313     -5.671873     12.405049   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373550      6.231434     -5.671873     13.364560   :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.186775    -11.736082     -5.671873     14.028842   :       1.0000
shell       9 of total      14 pairs       1
                 9   -12.966938      1.739555     -5.671873     14.259652   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.966938     -7.244203     -5.671873     15.899374   :       1.0000
shell      11 of total      14 pairs       1
                11    10.373550    -11.736082     -5.671873     16.658821   :       1.0000
shell      12 of total      14 pairs       1
                12    -5.186775     15.215192     -5.671873     17.046256   :       1.0000
shell      13 of total      14 pairs       1
                13     2.593388    -16.227961     -5.671873     17.385124   :       1.0000
shell      14 of total      14 pairs       1
                14   -12.966938     10.723313     -5.671873     17.756719   :       1.0000
center             site_B            number of pairs
   16 [O_15_2py]   6 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593388      1.739555      1.580453      3.499934   :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.186775     -2.752324      1.580453      6.080769   :       1.0000
shell       3 of total      14 pairs       1
                 3     2.593388     -7.244203      1.580453      7.855060   :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.186775      6.231434      1.580453      8.260220   :       1.0000
shell       5 of total      14 pairs       1
                 5    10.373550     -2.752324      1.580453     10.848210   :       1.0000
shell       6 of total      14 pairs       1
                 6     2.593388     10.723313      1.580453     11.145086   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373550      6.231434      1.580453     12.204063   :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.186775    -11.736082      1.580453     12.928112   :       1.0000
shell       9 of total      14 pairs       1
                 9   -12.966938      1.739555      1.580453     13.178215   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.966938     -7.244203      1.580453     14.937128   :       1.0000
shell      11 of total      14 pairs       1
                11    10.373550    -11.736082      1.580453     15.743062   :       1.0000
shell      12 of total      14 pairs       1
                12    -5.186775     15.215192      1.580453     16.152478   :       1.0000
shell      13 of total      14 pairs       1
                13     2.593388    -16.227961      1.580453     16.509700   :       1.0000
shell      14 of total      14 pairs       1
                14   -12.966938     10.723313      1.580453     16.900555   :       1.0000
center             site_B            number of pairs
   16 [O_15_2py]   7 Al           15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.593388      1.739555    -10.693319     11.139963   :       1.0000
shell       2 of total      15 pairs       1
                 2    -5.186775     -2.752324    -10.693319     12.199385   :       1.0000
shell       3 of total      15 pairs       1
                 3     2.593388     -7.244203    -10.693319     13.173883   :       1.0000
shell       4 of total      15 pairs       1
                 4    -5.186775      6.231434    -10.693319     13.419406   :       1.0000
shell       5 of total      15 pairs       1
                 5     2.593388      1.739555     13.854224     14.201804   :       1.0000
shell       6 of total      15 pairs       1
                 6    -5.186775     -2.752324     13.854224     15.047174   :       1.0000
shell       7 of total      15 pairs       1
                 7    10.373550     -2.752324    -10.693319     15.150343   :       1.0000
shell       8 of total      15 pairs       1
                 8     2.593388     10.723313    -10.693319     15.364315   :       1.0000
shell       9 of total      15 pairs       1
                 9     2.593388     -7.244203     13.854224     15.847513   :       1.0000
shell      10 of total      15 pairs       1
                10    -5.186775      6.231434     13.854224     16.052194   :       1.0000
shell      11 of total      15 pairs       1
                11    10.373550      6.231434    -10.693319     16.148943   :       1.0000
shell      12 of total      15 pairs       1
                12    -5.186775    -11.736082    -10.693319     16.702854   :       1.0000
shell      13 of total      15 pairs       1
                13   -12.966938      1.739555    -10.693319     16.897177   :       1.0000
shell      14 of total      15 pairs       1
                14    10.373550     -2.752324     13.854224     17.524992   :       1.0000
shell      15 of total      15 pairs       1
                15     2.593388     10.723313     13.854224     17.710297   :       1.0000
center             site_B            number of pairs
   16 [O_15_2py]   8 Al           13
               no        px            py            pz           |p|               weight
max shells:      13
shell       1 of total      13 pairs       1
                 1     2.593388      1.739555      6.601898      7.303202   :       1.0000
shell       2 of total      13 pairs       1
                 2    -5.186775     -2.752324      6.601898      8.835326   :       1.0000
shell       3 of total      13 pairs       1
                 3     2.593388     -7.244203      6.601898     10.138500   :       1.0000
shell       4 of total      13 pairs       1
                 4    -5.186775      6.231434      6.601898     10.455547   :       1.0000
shell       5 of total      13 pairs       1
                 5    10.373550     -2.752324      6.601898     12.600432   :       1.0000
shell       6 of total      13 pairs       1
                 6     2.593388     10.723313      6.601898     12.856911   :       1.0000
shell       7 of total      13 pairs       1
                 7    10.373550      6.231434      6.601898     13.785005   :       1.0000
shell       8 of total      13 pairs       1
                 8    -5.186775    -11.736082      6.601898     14.429945   :       1.0000
shell       9 of total      13 pairs       1
                 9   -12.966938      1.739555      6.601898     14.654439   :       1.0000
shell      10 of total      13 pairs       1
                10   -12.966938     -7.244203      6.601898     16.254384   :       1.0000
shell      11 of total      13 pairs       1
                11    10.373550    -11.736082      6.601898     16.997977   :       1.0000
shell      12 of total      13 pairs       1
                12    -5.186775     15.215192      6.601898     17.377853   :       1.0000
shell      13 of total      13 pairs       1
                13     2.593388    -16.227961      6.601898     17.710376   :       1.0000
center             site_B            number of pairs
   16 [O_15_2py]   9 Al           14
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     0.000000     -2.752324      2.510804      3.725510   :       1.0000
shell       2 of total       9 pairs       1
                 2     0.000000      6.231434      2.510804      6.718252   :       1.0000
shell       3 of total       9 pairs       2
                 3    -7.780163      1.739555      2.510804      8.358297   :       1.0000
                 4     7.780163      1.739555      2.510804      8.358297   :       1.0000
shell       4 of total       9 pairs       2
                 5    -7.780163     -7.244203      2.510804     10.923074   :       1.0000
                 6     7.780163     -7.244203      2.510804     10.923074   :       1.0000
shell       5 of total       9 pairs       1
                 7     0.000000    -11.736082      2.510804     12.001657   :       1.0000
shell       6 of total       9 pairs       2
                 8    -7.780163     10.723313      2.510804     13.484232   :       1.0000
                 9     7.780163     10.723313      2.510804     13.484232   :       1.0000
shell       7 of total       9 pairs       1
                10     0.000000     15.215192      2.510804     15.420966   :       1.0000
shell       8 of total       9 pairs       2
                11   -15.560325     -2.752324      2.510804     16.000098   :       1.0000
                12    15.560325     -2.752324      2.510804     16.000098   :       1.0000
shell       9 of total       9 pairs       2
                13   -15.560325      6.231434      2.510804     16.948706   :       1.0000
                14    15.560325      6.231434      2.510804     16.948706   :       1.0000
center             site_B            number of pairs
   16 [O_15_2py]  10 Al           13
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     0.000000     -2.752324      9.763130     10.143668   :       1.0000
shell       2 of total       9 pairs       1
                 2     0.000000      6.231434      9.763130     11.582292   :       1.0000
shell       3 of total       9 pairs       2
                 3    -7.780163      1.739555      9.763130     12.604590   :       1.0000
                 4     7.780163      1.739555      9.763130     12.604590   :       1.0000
shell       4 of total       9 pairs       2
                 5    -7.780163     -7.244203      9.763130     14.433576   :       1.0000
                 6     7.780163     -7.244203      9.763130     14.433576   :       1.0000
shell       5 of total       9 pairs       1
                 7     0.000000     -2.752324    -14.784412     15.038422   :       1.0000
shell       6 of total       9 pairs       1
                 8     0.000000    -11.736082      9.763130     15.266117   :       1.0000
shell       7 of total       9 pairs       1
                 9     0.000000      6.231434    -14.784412     16.043990   :       1.0000
shell       8 of total       9 pairs       2
                10    -7.780163     10.723313      9.763130     16.457190   :       1.0000
                11     7.780163     10.723313      9.763130     16.457190   :       1.0000
shell       9 of total       9 pairs       2
                12    -7.780163      1.739555    -14.784412     16.796899   :       1.0000
                13     7.780163      1.739555    -14.784412     16.796899   :       1.0000
center             site_B            number of pairs
   16 [O_15_2py]  11 Al           14
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     0.000000     -2.752324     -2.510641      3.725400   :       1.0000
shell       2 of total       9 pairs       1
                 2     0.000000      6.231434     -2.510641      6.718191   :       1.0000
shell       3 of total       9 pairs       2
                 3    -7.780163      1.739555     -2.510641      8.358247   :       1.0000
                 4     7.780163      1.739555     -2.510641      8.358247   :       1.0000
shell       4 of total       9 pairs       2
                 5    -7.780163     -7.244203     -2.510641     10.923036   :       1.0000
                 6     7.780163     -7.244203     -2.510641     10.923036   :       1.0000
shell       5 of total       9 pairs       1
                 7     0.000000    -11.736082     -2.510641     12.001622   :       1.0000
shell       6 of total       9 pairs       2
                 8    -7.780163     10.723313     -2.510641     13.484201   :       1.0000
                 9     7.780163     10.723313     -2.510641     13.484201   :       1.0000
shell       7 of total       9 pairs       1
                10     0.000000     15.215192     -2.510641     15.420940   :       1.0000
shell       8 of total       9 pairs       2
                11   -15.560325     -2.752324     -2.510641     16.000073   :       1.0000
                12    15.560325     -2.752324     -2.510641     16.000073   :       1.0000
shell       9 of total       9 pairs       2
                13   -15.560325      6.231434     -2.510641     16.948682   :       1.0000
                14    15.560325      6.231434     -2.510641     16.948682   :       1.0000
center             site_B            number of pairs
   16 [O_15_2py]  12 Al           13
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     0.000000     -2.752324     -9.762967     10.143511   :       1.0000
shell       2 of total       9 pairs       1
                 2     0.000000      6.231434     -9.762967     11.582154   :       1.0000
shell       3 of total       9 pairs       2
                 3    -7.780163      1.739555     -9.762967     12.604464   :       1.0000
                 4     7.780163      1.739555     -9.762967     12.604464   :       1.0000
shell       4 of total       9 pairs       2
                 5    -7.780163     -7.244203     -9.762967     14.433466   :       1.0000
                 6     7.780163     -7.244203     -9.762967     14.433466   :       1.0000
shell       5 of total       9 pairs       1
                 7     0.000000     -2.752324     14.784576     15.038583   :       1.0000
shell       6 of total       9 pairs       1
                 8     0.000000    -11.736082     -9.762967     15.266013   :       1.0000
shell       7 of total       9 pairs       1
                 9     0.000000      6.231434     14.784576     16.044141   :       1.0000
shell       8 of total       9 pairs       2
                10    -7.780163     10.723313     -9.762967     16.457092   :       1.0000
                11     7.780163     10.723313     -9.762967     16.457092   :       1.0000
shell       9 of total       9 pairs       2
                12    -7.780163      1.739555     14.784576     16.797043   :       1.0000
                13     7.780163      1.739555     14.784576     16.797043   :       1.0000
center             site_B            number of pairs
   16 [O_15_2py]  13 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209546      0.363243      8.182514      8.193253   :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209546     -8.620515      8.182514     11.887419   :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570617     -4.128636      8.182514     11.887532   :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989708     -4.128636      8.182514     12.158726   :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570617      4.855122      8.182514     12.158947   :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989708      4.855122      8.182514     12.424218   :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209546      9.347001      8.182514     12.424326   :       1.0000
shell       8 of total      14 pairs       1
                 8    -0.209546      0.363243    -16.365028     16.370400   :       1.0000
shell       9 of total      14 pairs       1
                 9     7.570617    -13.112394      8.182514     17.210539   :       1.0000
shell      10 of total      14 pairs       1
                10    -7.989708    -13.112394      8.182514     17.398961   :       1.0000
shell      11 of total      14 pairs       1
                11    15.350780      0.363243      8.182514     17.399193   :       1.0000
shell      12 of total      14 pairs       1
                12   -15.769871      0.363243      8.182514     17.770040   :       1.0000
shell      13 of total      14 pairs       1
                13     7.570617     13.838880      8.182514     17.770267   :       1.0000
shell      14 of total      14 pairs       1
                14    -7.989708     13.838880      8.182514     17.952816   :       1.0000
center             site_B            number of pairs
   16 [O_15_2py]  14 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.802933     -4.128636      8.182514      9.584133   :       1.0000
shell       2 of total      15 pairs       1
                 2    -4.977229      0.363243      8.182514      9.584273   :       1.0000
shell       3 of total      15 pairs       1
                 3     2.802933      4.855122      8.182514      9.918779   :       1.0000
shell       4 of total      15 pairs       1
                 4    -4.977229     -8.620515      8.182514     12.885636   :       1.0000
shell       5 of total      15 pairs       1
                 5    10.583096      0.363243      8.182514     13.382354   :       1.0000
shell       6 of total      15 pairs       1
                 6    -4.977229      9.347001      8.182514     13.382555   :       1.0000
shell       7 of total      15 pairs       1
                 7     2.802933    -13.112394      8.182514     15.708114   :       1.0000
shell       8 of total      15 pairs       1
                 8   -12.757392     -4.128636      8.182514     15.708285   :       1.0000
shell       9 of total      15 pairs       1
                 9    10.583096     -8.620515      8.182514     15.914419   :       1.0000
shell      10 of total      15 pairs       1
                10   -12.757392      4.855122      8.182514     15.914673   :       1.0000
shell      11 of total      15 pairs       1
                11    10.583096      9.347001      8.182514     16.319372   :       1.0000
shell      12 of total      15 pairs       1
                12     2.802933     13.838880      8.182514     16.319454   :       1.0000
shell      13 of total      15 pairs       1
                13     2.802933     -4.128636    -16.365028     17.108951   :       1.0000
shell      14 of total      15 pairs       1
                14    -4.977229      0.363243    -16.365028     17.109030   :       1.0000
shell      15 of total      15 pairs       1
                15     2.802933      4.855122    -16.365028     17.298636   :       1.0000
center             site_B            number of pairs
   16 [O_15_2py]  15 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.593388     -4.491580      8.182514      9.687801   :       1.0000
shell       2 of total      15 pairs       1
                 2     5.186775      0.000299      8.182514      9.687940   :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.593388      4.492178      8.182514      9.688078   :       1.0000
shell       4 of total      15 pairs       1
                 4     5.186775     -8.983459      8.182514     13.212066   :       1.0000
shell       5 of total      15 pairs       1
                 5   -10.373550      0.000299      8.182514     13.212270   :       1.0000
shell       6 of total      15 pairs       1
                 6     5.186775      8.984057      8.182514     13.212474   :       1.0000
shell       7 of total      15 pairs       1
                 7    -2.593388    -13.475338      8.182514     15.976981   :       1.0000
shell       8 of total      15 pairs       1
                 8   -10.373550     -8.983459      8.182514     15.977065   :       1.0000
shell       9 of total      15 pairs       1
                 9    12.966938     -4.491580      8.182514     15.977149   :       1.0000
shell      10 of total      15 pairs       1
                10    12.966938      4.492178      8.182514     15.977318   :       1.0000
shell      11 of total      15 pairs       1
                11   -10.373550      8.984057      8.182514     15.977402   :       1.0000
shell      12 of total      15 pairs       1
                12    -2.593388     13.475936      8.182514     15.977486   :       1.0000
shell      13 of total      15 pairs       1
                13    -2.593388     -4.491580    -16.365028     17.167239   :       1.0000
shell      14 of total      15 pairs       1
                14     5.186775      0.000299    -16.365028     17.167317   :       1.0000
shell      15 of total      15 pairs       1
                15    -2.593388      4.492178    -16.365028     17.167396   :       1.0000
center             site_B            number of pairs
   16 [O_15_2py]  16 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.802933     -1.376012     -4.091257      5.146672   :       1.0000
shell       2 of total      14 pairs       1
                 2    -4.977229      3.115867     -4.091257      7.156803   :       1.0000
shell       3 of total      14 pairs       1
                 3    -4.977229     -5.867891     -4.091257      8.714548   :       1.0000
shell       4 of total      14 pairs       1
                 4     2.802933      7.607746     -4.091257      9.081443   :       1.0000
shell       5 of total      14 pairs       1
                 5     2.802933    -10.359770     -4.091257     11.485628   :       1.0000
shell       6 of total      14 pairs       1
                 6    10.583096      3.115867     -4.091257     11.766432   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.583096     -5.867891     -4.091257     12.773897   :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.757392     -1.376012     -4.091257     13.467845   :       1.0000
shell       9 of total      14 pairs       1
                 9    -4.977229     12.099625     -4.091257     13.708104   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.757392      7.607746     -4.091257     15.406727   :       1.0000
shell      11 of total      14 pairs       1
                11    -4.977229    -14.851649     -4.091257     16.188968   :       1.0000
shell      12 of total      14 pairs       1
                12    10.583096     12.099625     -4.091257     16.587381   :       1.0000
shell      13 of total      14 pairs       1
                13   -12.757392    -10.359770     -4.091257     16.935592   :       1.0000
shell      14 of total      14 pairs       1
                14     2.802933     16.591504     -4.091257     17.316836   :       1.0000
center             site_B            number of pairs
   16 [O_15_2py]  17 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209546      3.115867     -4.091257      5.146933   :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209546     -5.867891     -4.091257      7.156427   :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570617     -1.376012     -4.091257      8.714702   :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989708     -1.376012     -4.091257      9.081147   :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570617      7.607746     -4.091257     11.486097   :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989708      7.607746     -4.091257     11.766547   :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209546     12.099625     -4.091257     12.774318   :       1.0000
shell       8 of total      14 pairs       1
                 8     7.570617    -10.359770     -4.091257     13.467645   :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.989708    -10.359770     -4.091257     13.707613   :       1.0000
shell      10 of total      14 pairs       1
                10    -0.209546    -14.851649     -4.091257     15.406290   :       1.0000
shell      11 of total      14 pairs       1
                11    15.350780      3.115867     -4.091257     16.189300   :       1.0000
shell      12 of total      14 pairs       1
                12   -15.769871      3.115867     -4.091257     16.587219   :       1.0000
shell      13 of total      14 pairs       1
                13    15.350780     -5.867891     -4.091257     16.935671   :       1.0000
shell      14 of total      14 pairs       1
                14   -15.769871     -5.867891     -4.091257     17.316448   :       1.0000
center             site_B            number of pairs
   16 [O_15_2py]  18 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593388     -1.013068     -4.091257      4.948773   :       1.0000
shell       2 of total      14 pairs       1
                 2     5.186775      3.478811     -4.091257      7.466133   :       1.0000
shell       3 of total      14 pairs       1
                 3     5.186775     -5.504947     -4.091257      8.599155   :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.593388      7.970690     -4.091257      9.327161   :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.593388     -9.996826     -4.091257     11.108581   :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.373550      3.478811     -4.091257     11.681226   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373550     -5.504947     -4.091257     12.435971   :       1.0000
shell       8 of total      14 pairs       1
                 8    12.966938     -1.013068     -4.091257     13.634741   :       1.0000
shell       9 of total      14 pairs       1
                 9     5.186775     12.462569     -4.091257     14.105199   :       1.0000
shell      10 of total      14 pairs       1
                10    12.966938      7.970690     -4.091257     15.761083   :       1.0000
shell      11 of total      14 pairs       1
                11     5.186775    -14.488705     -4.091257     15.923681   :       1.0000
shell      12 of total      14 pairs       1
                12   -10.373550     12.462569     -4.091257     16.723174   :       1.0000
shell      13 of total      14 pairs       1
                13    12.966938     -9.996826     -4.091257     16.876504   :       1.0000
shell      14 of total      14 pairs       1
                14    -2.593388     16.954448     -4.091257     17.632848   :       1.0000
center             site_B            number of pairs
   16 [O_15_2py]  19 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.802674     -4.128785     -8.182514      9.584122   :       1.0000
shell       2 of total      15 pairs       1
                 2     4.977489      0.363094     -8.182514      9.584402   :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.802674      4.854973     -8.182514      9.918633   :       1.0000
shell       4 of total      15 pairs       1
                 4     4.977489     -8.620664     -8.182514     12.885837   :       1.0000
shell       5 of total      15 pairs       1
                 5   -10.582837      0.363094     -8.182514     13.382145   :       1.0000
shell       6 of total      15 pairs       1
                 6     4.977489      9.346852     -8.182514     13.382547   :       1.0000
shell       7 of total      15 pairs       1
                 7    -2.802674    -13.112543     -8.182514     15.708193   :       1.0000
shell       8 of total      15 pairs       1
                 8    12.757651     -4.128785     -8.182514     15.708535   :       1.0000
shell       9 of total      15 pairs       1
                 9   -10.582837     -8.620664     -8.182514     15.914328   :       1.0000
shell      10 of total      15 pairs       1
                10    12.757651      4.854973     -8.182514     15.914835   :       1.0000
shell      11 of total      15 pairs       1
                11   -10.582837      9.346852     -8.182514     16.319118   :       1.0000
shell      12 of total      15 pairs       1
                12    -2.802674     13.838731     -8.182514     16.319283   :       1.0000
shell      13 of total      15 pairs       1
                13    -2.802674     -4.128785     16.365028     17.108945   :       1.0000
shell      14 of total      15 pairs       1
                14     4.977489      0.363094     16.365028     17.109102   :       1.0000
shell      15 of total      15 pairs       1
                15    -2.802674      4.854973     16.365028     17.298552   :       1.0000
center             site_B            number of pairs
   16 [O_15_2py]  20 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209286      0.363094     -8.182514      8.193240   :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209286     -8.620664     -8.182514     11.887523   :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570876     -4.128785     -8.182514     11.887749   :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989449     -4.128785     -8.182514     12.158606   :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570876      4.854973     -8.182514     12.159049   :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989449      4.854973     -8.182514     12.423993   :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209286      9.346852     -8.182514     12.424209   :       1.0000
shell       8 of total      14 pairs       1
                 8     0.209286      0.363094     16.365028     16.370394   :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.570876    -13.112543     -8.182514     17.210767   :       1.0000
shell      10 of total      14 pairs       1
                10     7.989449    -13.112543     -8.182514     17.398955   :       1.0000
shell      11 of total      14 pairs       1
                11   -15.351039      0.363094     -8.182514     17.399419   :       1.0000
shell      12 of total      14 pairs       1
                12    15.769612      0.363094     -8.182514     17.769807   :       1.0000
shell      13 of total      14 pairs       1
                13    -7.570876     13.838731     -8.182514     17.770261   :       1.0000
shell      14 of total      14 pairs       1
                14     7.989449     13.838731     -8.182514     17.952585   :       1.0000
center             site_B            number of pairs
   16 [O_15_2py]  21 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.593388     -4.491280     -8.182514      9.687662   :       1.0000
shell       2 of total      15 pairs       1
                 2    -5.186775      0.000599     -8.182514      9.687940   :       1.0000
shell       3 of total      15 pairs       1
                 3     2.593388      4.492478     -8.182514      9.688217   :       1.0000
shell       4 of total      15 pairs       1
                 4    -5.186775     -8.983159     -8.182514     13.211863   :       1.0000
shell       5 of total      15 pairs       1
                 5    10.373550      0.000599     -8.182514     13.212270   :       1.0000
shell       6 of total      15 pairs       1
                 6    -5.186775      8.984357     -8.182514     13.212677   :       1.0000
shell       7 of total      15 pairs       1
                 7     2.593388    -13.475038     -8.182514     15.976728   :       1.0000
shell       8 of total      15 pairs       1
                 8    10.373550     -8.983159     -8.182514     15.976897   :       1.0000
shell       9 of total      15 pairs       1
                 9   -12.966938     -4.491280     -8.182514     15.977065   :       1.0000
shell      10 of total      15 pairs       1
                10   -12.966938      4.492478     -8.182514     15.977402   :       1.0000
shell      11 of total      15 pairs       1
                11    10.373550      8.984357     -8.182514     15.977570   :       1.0000
shell      12 of total      15 pairs       1
                12     2.593388     13.476236     -8.182514     15.977739   :       1.0000
shell      13 of total      15 pairs       1
                13     2.593388     -4.491280     16.365028     17.167161   :       1.0000
shell      14 of total      15 pairs       1
                14    -5.186775      0.000599     16.365028     17.167317   :       1.0000
shell      15 of total      15 pairs       1
                15     2.593388      4.492478     16.365028     17.167474   :       1.0000
center             site_B            number of pairs
   16 [O_15_2py]  22 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209805      3.115717      4.091257      5.146853   :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209805     -5.868041      4.091257      7.156557   :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570358     -1.376162      4.091257      8.714501   :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989968     -1.376162      4.091257      9.081398   :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570358      7.607596      4.091257     11.485827   :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989968      7.607596      4.091257     11.766626   :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209805     12.099475      4.091257     12.774181   :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.570358    -10.359920      4.091257     13.467615   :       1.0000
shell       9 of total      14 pairs       1
                 9     7.989968    -10.359920      4.091257     13.707878   :       1.0000
shell      10 of total      14 pairs       1
                10     0.209805    -14.851799      4.091257     15.406438   :       1.0000
shell      11 of total      14 pairs       1
                11   -15.350520      3.115717      4.091257     16.189026   :       1.0000
shell      12 of total      14 pairs       1
                12    15.770130      3.115717      4.091257     16.587438   :       1.0000
shell      13 of total      14 pairs       1
                13   -15.350520     -5.868041      4.091257     16.935488   :       1.0000
shell      14 of total      14 pairs       1
                14    15.770130     -5.868041      4.091257     17.316735   :       1.0000
center             site_B            number of pairs
   16 [O_15_2py]  23 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.803193     -1.376162      4.091257      5.146853   :       1.0000
shell       2 of total      14 pairs       1
                 2     4.976970      3.115717      4.091257      7.156557   :       1.0000
shell       3 of total      14 pairs       1
                 3     4.976970     -5.868041      4.091257      8.714501   :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.803193      7.607596      4.091257      9.081398   :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.803193    -10.359920      4.091257     11.485827   :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.583355      3.115717      4.091257     11.766626   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.583355     -5.868041      4.091257     12.774181   :       1.0000
shell       8 of total      14 pairs       1
                 8    12.757133     -1.376162      4.091257     13.467615   :       1.0000
shell       9 of total      14 pairs       1
                 9     4.976970     12.099475      4.091257     13.707878   :       1.0000
shell      10 of total      14 pairs       1
                10    12.757133      7.607596      4.091257     15.406438   :       1.0000
shell      11 of total      14 pairs       1
                11     4.976970    -14.851799      4.091257     16.189026   :       1.0000
shell      12 of total      14 pairs       1
                12   -10.583355     12.099475      4.091257     16.587438   :       1.0000
shell      13 of total      14 pairs       1
                13    12.757133    -10.359920      4.091257     16.935488   :       1.0000
shell      14 of total      14 pairs       1
                14    -2.803193     16.591354      4.091257     17.316735   :       1.0000
center             site_B            number of pairs
   16 [O_15_2py]  24 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593388     -1.012769      4.091257      4.948711   :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.186775      3.479110      4.091257      7.466273   :       1.0000
shell       3 of total      14 pairs       1
                 3    -5.186775     -5.504648      4.091257      8.598963   :       1.0000
shell       4 of total      14 pairs       1
                 4     2.593388      7.970989      4.091257      9.327417   :       1.0000
shell       5 of total      14 pairs       1
                 5     2.593388     -9.996527      4.091257     11.108312   :       1.0000
shell       6 of total      14 pairs       1
                 6    10.373550      3.479110      4.091257     11.681316   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373550     -5.504648      4.091257     12.435838   :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.966938     -1.012769      4.091257     13.634719   :       1.0000
shell       9 of total      14 pairs       1
                 9    -5.186775     12.462868      4.091257     14.105463   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.966938      7.970989      4.091257     15.761235   :       1.0000
shell      11 of total      14 pairs       1
                11    -5.186775    -14.488406      4.091257     15.923408   :       1.0000
shell      12 of total      14 pairs       1
                12    10.373550     12.462868      4.091257     16.723397   :       1.0000
shell      13 of total      14 pairs       1
                13   -12.966938     -9.996527      4.091257     16.876327   :       1.0000
shell      14 of total      14 pairs       1
                14     2.593388     16.954747      4.091257     17.633136   :       1.0000
center             site_B            number of pairs
   16 [O_15_2py]  25 O            12
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     2.383582     -4.128486      0.000000      4.767165   :       1.0000
shell       2 of total       7 pairs       2
                 2    -5.396580      0.363393      0.000000      5.408801   :       1.0000
                 3     2.383582      4.855272      0.000000      5.408801   :       1.0000
shell       3 of total       7 pairs       2
                 4    -5.396580     -8.620365      0.000000     10.170239   :       1.0000
                 5    10.163745      0.363393      0.000000     10.170239   :       1.0000
shell       4 of total       7 pairs       1
                 6    -5.396580      9.347151      0.000000     10.793160   :       1.0000
shell       5 of total       7 pairs       2
                 7     2.383582    -13.112244      0.000000     13.327131   :       1.0000
                 8    10.163745     -8.620365      0.000000     13.327131   :       1.0000
shell       6 of total       7 pairs       2
                 9   -13.176743     -4.128486      0.000000     13.808365   :       1.0000
                10    10.163745      9.347151      0.000000     13.808365   :       1.0000
shell       7 of total       7 pairs       2
                11   -13.176743      4.855272      0.000000     14.042799   :       1.0000
                12     2.383582     13.839030      0.000000     14.042799   :       1.0000
center             site_B            number of pairs
   16 [O_15_2py]  26 O            12
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       1
                 1    -2.383582     -4.128486      0.000000      4.767165   :       1.0000
shell       2 of total       7 pairs       2
                 2    -2.383582      4.855272      0.000000      5.408801   :       1.0000
                 3     5.396580      0.363393      0.000000      5.408801   :       1.0000
shell       3 of total       7 pairs       2
                 4   -10.163745      0.363393      0.000000     10.170239   :       1.0000
                 5     5.396580     -8.620365      0.000000     10.170239   :       1.0000
shell       4 of total       7 pairs       1
                 6     5.396580      9.347151      0.000000     10.793160   :       1.0000
shell       5 of total       7 pairs       2
                 7   -10.163745     -8.620365      0.000000     13.327131   :       1.0000
                 8    -2.383582    -13.112244      0.000000     13.327131   :       1.0000
shell       6 of total       7 pairs       2
                 9   -10.163745      9.347151      0.000000     13.808365   :       1.0000
                10    13.176743     -4.128486      0.000000     13.808365   :       1.0000
shell       7 of total       7 pairs       2
                11    -2.383582     13.839030      0.000000     14.042799   :       1.0000
                12    13.176743      4.855272      0.000000     14.042799   :       1.0000
center             site_B            number of pairs
   16 [O_15_2py]  27 O            19
               no        px            py            pz           |p|               weight
max shells:       4
shell       1 of total       4 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :       1.0000
shell       2 of total       4 pairs       6
                 2    -7.780163     -4.491879      0.000000      8.983758   :       1.0000
                 3    -7.780163      4.491879      0.000000      8.983758   :       1.0000
                 4     0.000000     -8.983758      0.000000      8.983758   :       1.0000
                 5     0.000000      8.983758      0.000000      8.983758   :       1.0000
                 6     7.780163     -4.491879      0.000000      8.983758   :       1.0000
                 7     7.780163      4.491879      0.000000      8.983758   :       1.0000
shell       3 of total       4 pairs       6
                 8   -15.560325     -0.000000      0.000000     15.560325   :       1.0000
                 9    -7.780163    -13.475637      0.000000     15.560325   :       1.0000
                10    -7.780163     13.475637      0.000000     15.560325   :       1.0000
                11     7.780163    -13.475637      0.000000     15.560325   :       1.0000
                12     7.780163     13.475637      0.000000     15.560325   :       1.0000
                13    15.560325      0.000000      0.000000     15.560325   :       1.0000
shell       4 of total       4 pairs       6
                14   -15.560325     -8.983758      0.000000     17.967516   :       1.0000
                15   -15.560325      8.983758      0.000000     17.967516   :       1.0000
                16     0.000000    -17.967516      0.000000     17.967516   :       1.0000
                17     0.000000     17.967516      0.000000     17.967516   :       1.0000
                18    15.560325     -8.983758      0.000000     17.967516   :       1.0000
                19    15.560325      8.983758      0.000000     17.967516   :       1.0000
center             site_B            number of pairs
   16 [O_15_2py]  28 O            14
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       2
                 1    -2.384101     -1.375863    -12.273771     12.578648   :       1.0000
                 2    -2.384101     -1.375863     12.273771     12.578648   :       1.0000
shell       2 of total       7 pairs       2
                 3     5.396061      3.116016    -12.273771     13.764901   :       1.0000
                 4     5.396061      3.116016     12.273771     13.764901   :       1.0000
shell       3 of total       7 pairs       2
                 5     5.396061     -5.867742    -12.273771     14.635345   :       1.0000
                 6     5.396061     -5.867742     12.273771     14.635345   :       1.0000
shell       4 of total       7 pairs       2
                 7    -2.384101      7.607895    -12.273771     14.635897   :       1.0000
                 8    -2.384101      7.607895     12.273771     14.635897   :       1.0000
shell       5 of total       7 pairs       2
                 9    -2.384101    -10.359621    -12.273771     16.237338   :       1.0000
                10    -2.384101    -10.359621     12.273771     16.237338   :       1.0000
shell       6 of total       7 pairs       2
                11   -10.164264      3.116016    -12.273771     16.237835   :       1.0000
                12   -10.164264      3.116016     12.273771     16.237835   :       1.0000
shell       7 of total       7 pairs       2
                13   -10.164264     -5.867742    -12.273771     16.981994   :       1.0000
                14   -10.164264     -5.867742     12.273771     16.981994   :       1.0000
center             site_B            number of pairs
   16 [O_15_2py]  29 O            14
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       2
                 1     2.384101     -1.375863    -12.273771     12.578648   :       1.0000
                 2     2.384101     -1.375863     12.273771     12.578648   :       1.0000
shell       2 of total       7 pairs       2
                 3    -5.396061      3.116016    -12.273771     13.764901   :       1.0000
                 4    -5.396061      3.116016     12.273771     13.764901   :       1.0000
shell       3 of total       7 pairs       2
                 5    -5.396061     -5.867742    -12.273771     14.635345   :       1.0000
                 6    -5.396061     -5.867742     12.273771     14.635345   :       1.0000
shell       4 of total       7 pairs       2
                 7     2.384101      7.607895    -12.273771     14.635897   :       1.0000
                 8     2.384101      7.607895     12.273771     14.635897   :       1.0000
shell       5 of total       7 pairs       2
                 9     2.384101    -10.359621    -12.273771     16.237338   :       1.0000
                10     2.384101    -10.359621     12.273771     16.237338   :       1.0000
shell       6 of total       7 pairs       2
                11    10.164264      3.116016    -12.273771     16.237835   :       1.0000
                12    10.164264      3.116016     12.273771     16.237835   :       1.0000
shell       7 of total       7 pairs       2
                13    10.164264     -5.867742    -12.273771     16.981994   :       1.0000
                14    10.164264     -5.867742     12.273771     16.981994   :       1.0000
center             site_B            number of pairs
   16 [O_15_2py]  30 O            18
               no        px            py            pz           |p|               weight
max shells:       6
shell       1 of total       6 pairs       2
                 1     0.000000      3.478511    -12.273771     12.757174   :       1.0000
                 2     0.000000      3.478511     12.273771     12.757174   :       1.0000
shell       2 of total       6 pairs       2
                 3     0.000000     -5.505247    -12.273771     13.451885   :       1.0000
                 4     0.000000     -5.505247     12.273771     13.451885   :       1.0000
shell       3 of total       6 pairs       4
                 5    -7.780163     -1.013368    -12.273771     14.567200   :       1.0000
                 6    -7.780163     -1.013368     12.273771     14.567200   :       1.0000
                 7     7.780163     -1.013368    -12.273771     14.567200   :       1.0000
                 8     7.780163     -1.013368     12.273771     14.567200   :       1.0000
shell       4 of total       6 pairs       4
                 9    -7.780163      7.970390    -12.273771     16.574182   :       1.0000
                10    -7.780163      7.970390     12.273771     16.574182   :       1.0000
                11     7.780163      7.970390    -12.273771     16.574182   :       1.0000
                12     7.780163      7.970390     12.273771     16.574182   :       1.0000
shell       5 of total       6 pairs       2
                13     0.000000     12.462269    -12.273771     17.491530   :       1.0000
                14     0.000000     12.462269     12.273771     17.491530   :       1.0000
shell       6 of total       6 pairs       4
                15    -7.780163     -9.997126    -12.273771     17.638563   :       1.0000
                16    -7.780163     -9.997126     12.273771     17.638563   :       1.0000
                17     7.780163     -9.997126    -12.273771     17.638563   :       1.0000
                18     7.780163     -9.997126     12.273771     17.638563   :       1.0000
center             site_B            number of pairs
   17 [O_16_2py]   1 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209286      3.115418     -1.580534      3.499674   :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209286     -5.868340     -1.580534      6.081062   :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570876     -1.376461     -1.580534      7.855629   :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989449     -1.376461     -1.580534      8.259784   :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570876      7.607297     -1.580534     10.848374   :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989449      7.607297     -1.580534     11.144521   :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209286     12.099176     -1.580534     12.203767   :       1.0000
shell       8 of total      14 pairs       1
                 8     7.570876    -10.360219     -1.580534     12.928666   :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.989449    -10.360219     -1.580534     13.178146   :       1.0000
shell      10 of total      14 pairs       1
                10    -0.209286    -14.852098     -1.580534     14.937427   :       1.0000
shell      11 of total      14 pairs       1
                11    15.351039      3.115418     -1.580534     15.743516   :       1.0000
shell      12 of total      14 pairs       1
                12   -15.769612      3.115418     -1.580534     16.151921   :       1.0000
shell      13 of total      14 pairs       1
                13    15.351039     -5.868340     -1.580534     16.510297   :       1.0000
shell      14 of total      14 pairs       1
                14   -15.769612     -5.868340     -1.580534     16.900182   :       1.0000
center             site_B            number of pairs
   17 [O_16_2py]   2 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209286      3.115418      5.671791      6.474477   :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209286     -5.868340      5.671791      8.163972   :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570876     -1.376461      5.671791      9.559395   :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989449     -1.376461      5.671791      9.894198   :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570876      7.607297      5.671791     12.139125   :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989449      7.607297      5.671791     12.404494   :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209286     12.099176      5.671791     13.364246   :       1.0000
shell       8 of total      14 pairs       1
                 8     7.570876    -10.360219      5.671791     14.029310   :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.989449    -10.360219      5.671791     14.259546   :       1.0000
shell      10 of total      14 pairs       1
                10    -0.209286    -14.852098      5.671791     15.899618   :       1.0000
shell      11 of total      14 pairs       1
                11    15.351039      3.115418      5.671791     16.659215   :       1.0000
shell      12 of total      14 pairs       1
                12   -15.769612      3.115418      5.671791     17.045694   :       1.0000
shell      13 of total      14 pairs       1
                13    15.351039     -5.868340      5.671791     17.385656   :       1.0000
shell      14 of total      14 pairs       1
                14   -15.769612     -5.868340      5.671791     17.756331   :       1.0000
center             site_B            number of pairs
   17 [O_16_2py]   3 Cr           13
               no        px            py            pz           |p|               weight
max shells:      13
shell       1 of total      13 pairs       1
                 1    -0.209286      3.115418     -6.601980      7.303134   :       1.0000
shell       2 of total      13 pairs       1
                 2    -0.209286     -5.868340     -6.601980      8.835573   :       1.0000
shell       3 of total      13 pairs       1
                 3     7.570876     -1.376461     -6.601980     10.138982   :       1.0000
shell       4 of total      13 pairs       1
                 4    -7.989449     -1.376461     -6.601980     10.455242   :       1.0000
shell       5 of total      13 pairs       1
                 5     7.570876      7.607297     -6.601980     12.600606   :       1.0000
shell       6 of total      13 pairs       1
                 6    -7.989449      7.607297     -6.601980     12.856453   :       1.0000
shell       7 of total      13 pairs       1
                 7    -0.209286     12.099176     -6.601980     13.784774   :       1.0000
shell       8 of total      13 pairs       1
                 8     7.570876    -10.360219     -6.601980     14.430470   :       1.0000
shell       9 of total      13 pairs       1
                 9    -7.989449    -10.360219     -6.601980     14.654405   :       1.0000
shell      10 of total      13 pairs       1
                10    -0.209286    -14.852098     -6.601980     16.254684   :       1.0000
shell      11 of total      13 pairs       1
                11    15.351039      3.115418     -6.601980     16.998422   :       1.0000
shell      12 of total      13 pairs       1
                12   -15.769612      3.115418     -6.601980     17.377359   :       1.0000
shell      13 of total      13 pairs       1
                13    15.351039     -5.868340     -6.601980     17.710956   :       1.0000
center             site_B            number of pairs
   17 [O_16_2py]   4 Al           15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -0.209286      3.115418     10.693237     11.139791   :       1.0000
shell       2 of total      15 pairs       1
                 2    -0.209286     -5.868340     10.693237     12.199448   :       1.0000
shell       3 of total      15 pairs       1
                 3     7.570876     -1.376461     10.693237     13.174146   :       1.0000
shell       4 of total      15 pairs       1
                 4    -7.989449     -1.376461     10.693237     13.419063   :       1.0000
shell       5 of total      15 pairs       1
                 5    -0.209286      3.115418    -13.854306     14.201810   :       1.0000
shell       6 of total      15 pairs       1
                 6    -0.209286     -5.868340    -13.854306     15.047359   :       1.0000
shell       7 of total      15 pairs       1
                 7     7.570876      7.607297     10.693237     15.150394   :       1.0000
shell       8 of total      15 pairs       1
                 8    -7.989449      7.607297     10.693237     15.363840   :       1.0000
shell       9 of total      15 pairs       1
                 9     7.570876     -1.376461    -13.854306     15.847858   :       1.0000
shell      10 of total      15 pairs       1
                10    -7.989449     -1.376461    -13.854306     16.052032   :       1.0000
shell      11 of total      15 pairs       1
                11    -0.209286     12.099176     10.693237     16.148658   :       1.0000
shell      12 of total      15 pairs       1
                12     7.570876    -10.360219     10.693237     16.703222   :       1.0000
shell      13 of total      15 pairs       1
                13    -7.989449    -10.360219     10.693237     16.897064   :       1.0000
shell      14 of total      15 pairs       1
                14     7.570876      7.607297    -13.854306     17.525151   :       1.0000
shell      15 of total      15 pairs       1
                15    -7.989449      7.607297    -13.854306     17.709998   :       1.0000
center             site_B            number of pairs
   17 [O_16_2py]   5 Al           13
               no        px            py            pz           |p|               weight
max shells:      13
shell       1 of total      13 pairs       1
                 1    -2.802674     -1.376461      6.601898      7.303060   :       1.0000
shell       2 of total      13 pairs       1
                 2     4.977489      3.115418      6.601898      8.835512   :       1.0000
shell       3 of total      13 pairs       1
                 3     4.977489     -5.868340      6.601898     10.138928   :       1.0000
shell       4 of total      13 pairs       1
                 4    -2.802674      7.607297      6.601898     10.455190   :       1.0000
shell       5 of total      13 pairs       1
                 5    -2.802674    -10.360219      6.601898     12.600563   :       1.0000
shell       6 of total      13 pairs       1
                 6   -10.582837      3.115418      6.601898     12.856411   :       1.0000
shell       7 of total      13 pairs       1
                 7   -10.582837     -5.868340      6.601898     13.784734   :       1.0000
shell       8 of total      13 pairs       1
                 8    12.757651     -1.376461      6.601898     14.430432   :       1.0000
shell       9 of total      13 pairs       1
                 9     4.977489     12.099176      6.601898     14.654368   :       1.0000
shell      10 of total      13 pairs       1
                10    12.757651      7.607297      6.601898     16.254651   :       1.0000
shell      11 of total      13 pairs       1
                11     4.977489    -14.852098      6.601898     16.998390   :       1.0000
shell      12 of total      13 pairs       1
                12   -10.582837     12.099176      6.601898     17.377328   :       1.0000
shell      13 of total      13 pairs       1
                13    12.757651    -10.360219      6.601898     17.710925   :       1.0000
center             site_B            number of pairs
   17 [O_16_2py]   6 Al           15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.802674     -1.376461    -10.693319     11.139869   :       1.0000
shell       2 of total      15 pairs       1
                 2     4.977489      3.115418    -10.693319     12.199520   :       1.0000
shell       3 of total      15 pairs       1
                 3     4.977489     -5.868340    -10.693319     13.174213   :       1.0000
shell       4 of total      15 pairs       1
                 4    -2.802674      7.607297    -10.693319     13.419128   :       1.0000
shell       5 of total      15 pairs       1
                 5    -2.802674     -1.376461     13.854224     14.201730   :       1.0000
shell       6 of total      15 pairs       1
                 6     4.977489      3.115418     13.854224     15.047283   :       1.0000
shell       7 of total      15 pairs       1
                 7    -2.802674    -10.360219    -10.693319     15.150452   :       1.0000
shell       8 of total      15 pairs       1
                 8   -10.582837      3.115418    -10.693319     15.363897   :       1.0000
shell       9 of total      15 pairs       1
                 9     4.977489     -5.868340     13.854224     15.847786   :       1.0000
shell      10 of total      15 pairs       1
                10    -2.802674      7.607297     13.854224     16.051961   :       1.0000
shell      11 of total      15 pairs       1
                11   -10.582837     -5.868340    -10.693319     16.148712   :       1.0000
shell      12 of total      15 pairs       1
                12    12.757651     -1.376461    -10.693319     16.703274   :       1.0000
shell      13 of total      15 pairs       1
                13     4.977489     12.099176    -10.693319     16.897115   :       1.0000
shell      14 of total      15 pairs       1
                14    -2.802674    -10.360219     13.854224     17.525086   :       1.0000
shell      15 of total      15 pairs       1
                15   -10.582837      3.115418     13.854224     17.709934   :       1.0000
center             site_B            number of pairs
   17 [O_16_2py]   7 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.802674     -1.376461      1.580453      3.499637   :       1.0000
shell       2 of total      14 pairs       1
                 2     4.977489      3.115418      1.580453      6.081040   :       1.0000
shell       3 of total      14 pairs       1
                 3     4.977489     -5.868340      1.580453      7.855612   :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.802674      7.607297      1.580453      8.259768   :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.802674    -10.360219      1.580453     10.848362   :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.582837      3.115418      1.580453     11.144509   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.582837     -5.868340      1.580453     12.203757   :       1.0000
shell       8 of total      14 pairs       1
                 8    12.757651     -1.376461      1.580453     12.928656   :       1.0000
shell       9 of total      14 pairs       1
                 9     4.977489     12.099176      1.580453     13.178136   :       1.0000
shell      10 of total      14 pairs       1
                10    12.757651      7.607297      1.580453     14.937418   :       1.0000
shell      11 of total      14 pairs       1
                11     4.977489    -14.852098      1.580453     15.743508   :       1.0000
shell      12 of total      14 pairs       1
                12   -10.582837     12.099176      1.580453     16.151913   :       1.0000
shell      13 of total      14 pairs       1
                13    12.757651    -10.360219      1.580453     16.510289   :       1.0000
shell      14 of total      14 pairs       1
                14    -2.802674     16.591055      1.580453     16.900175   :       1.0000
center             site_B            number of pairs
   17 [O_16_2py]   8 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.802674     -1.376461     -5.671873      6.474548   :       1.0000
shell       2 of total      14 pairs       1
                 2     4.977489      3.115418     -5.671873      8.164029   :       1.0000
shell       3 of total      14 pairs       1
                 3     4.977489     -5.868340     -5.671873      9.559444   :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.802674      7.607297     -5.671873      9.894245   :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.802674    -10.360219     -5.671873     12.139163   :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.582837      3.115418     -5.671873     12.404532   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.582837     -5.868340     -5.671873     13.364281   :       1.0000
shell       8 of total      14 pairs       1
                 8    12.757651     -1.376461     -5.671873     14.029343   :       1.0000
shell       9 of total      14 pairs       1
                 9     4.977489     12.099176     -5.671873     14.259579   :       1.0000
shell      10 of total      14 pairs       1
                10    12.757651      7.607297     -5.671873     15.899647   :       1.0000
shell      11 of total      14 pairs       1
                11     4.977489    -14.852098     -5.671873     16.659243   :       1.0000
shell      12 of total      14 pairs       1
                12   -10.582837     12.099176     -5.671873     17.045722   :       1.0000
shell      13 of total      14 pairs       1
                13    12.757651    -10.360219     -5.671873     17.385683   :       1.0000
shell      14 of total      14 pairs       1
                14    -2.802674     16.591055     -5.671873     17.756357   :       1.0000
center             site_B            number of pairs
   17 [O_16_2py]   9 Al           13
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     2.384101     -1.376461     -9.762967     10.143673   :       1.0000
shell       2 of total       9 pairs       1
                 2    -5.396061      3.115418     -9.762967     11.581832   :       1.0000
shell       3 of total       9 pairs       2
                 3    -5.396061     -5.868340     -9.762967     12.604381   :       1.0000
                 4     2.384101      7.607297     -9.762967     12.604381   :       1.0000
shell       4 of total       9 pairs       2
                 5     2.384101    -10.360219     -9.762967     14.433766   :       1.0000
                 6    10.164264      3.115418     -9.762967     14.433766   :       1.0000
shell       5 of total       9 pairs       1
                 7     2.384101     -1.376461     14.784576     15.038692   :       1.0000
shell       6 of total       9 pairs       1
                 8    10.164264     -5.868340     -9.762967     15.266473   :       1.0000
shell       7 of total       9 pairs       1
                 9    -5.396061      3.115418     14.784576     16.043908   :       1.0000
shell       8 of total       9 pairs       2
                10   -13.176224     -1.376461     -9.762967     16.456702   :       1.0000
                11    -5.396061     12.099176     -9.762967     16.456702   :       1.0000
shell       9 of total       9 pairs       2
                12    -5.396061     -5.868340     14.784576     16.796981   :       1.0000
                13     2.384101      7.607297     14.784576     16.796981   :       1.0000
center             site_B            number of pairs
   17 [O_16_2py]  10 Al           14
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     2.384101     -1.376461     -2.510641      3.725842   :       1.0000
shell       2 of total       9 pairs       1
                 2    -5.396061      3.115418     -2.510641      6.717635   :       1.0000
shell       3 of total       9 pairs       2
                 3    -5.396061     -5.868340     -2.510641      8.358123   :       1.0000
                 4     2.384101      7.607297     -2.510641      8.358123   :       1.0000
shell       4 of total       9 pairs       2
                 5     2.384101    -10.360219     -2.510641     10.923434   :       1.0000
                 6    10.164264      3.115418     -2.510641     10.923434   :       1.0000
shell       5 of total       9 pairs       1
                 7    10.164264     -5.868340     -2.510641     12.002208   :       1.0000
shell       6 of total       9 pairs       2
                 8   -13.176224     -1.376461     -2.510641     13.483725   :       1.0000
                 9    -5.396061     12.099176     -2.510641     13.483725   :       1.0000
shell       7 of total       9 pairs       1
                10   -13.176224      7.607297     -2.510641     15.420349   :       1.0000
shell       8 of total       9 pairs       2
                11    -5.396061    -14.852098     -2.510641     16.000176   :       1.0000
                12    10.164264     12.099176     -2.510641     16.000176   :       1.0000
shell       9 of total       9 pairs       2
                13   -13.176224    -10.360219     -2.510641     16.948461   :       1.0000
                14     2.384101     16.591055     -2.510641     16.948461   :       1.0000
center             site_B            number of pairs
   17 [O_16_2py]  11 Al           13
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     2.384101     -1.376461      9.763130     10.143831   :       1.0000
shell       2 of total       9 pairs       1
                 2    -5.396061      3.115418      9.763130     11.581970   :       1.0000
shell       3 of total       9 pairs       2
                 3    -5.396061     -5.868340      9.763130     12.604508   :       1.0000
                 4     2.384101      7.607297      9.763130     12.604508   :       1.0000
shell       4 of total       9 pairs       2
                 5     2.384101    -10.360219      9.763130     14.433877   :       1.0000
                 6    10.164264      3.115418      9.763130     14.433877   :       1.0000
shell       5 of total       9 pairs       1
                 7     2.384101     -1.376461    -14.784412     15.038531   :       1.0000
shell       6 of total       9 pairs       1
                 8    10.164264     -5.868340      9.763130     15.266578   :       1.0000
shell       7 of total       9 pairs       1
                 9    -5.396061      3.115418    -14.784412     16.043757   :       1.0000
shell       8 of total       9 pairs       2
                10   -13.176224     -1.376461      9.763130     16.456799   :       1.0000
                11    -5.396061     12.099176      9.763130     16.456799   :       1.0000
shell       9 of total       9 pairs       2
                12    -5.396061     -5.868340    -14.784412     16.796837   :       1.0000
                13     2.384101      7.607297    -14.784412     16.796837   :       1.0000
center             site_B            number of pairs
   17 [O_16_2py]  12 Al           14
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     2.384101     -1.376461      2.510804      3.725953   :       1.0000
shell       2 of total       9 pairs       1
                 2    -5.396061      3.115418      2.510804      6.717696   :       1.0000
shell       3 of total       9 pairs       2
                 3    -5.396061     -5.868340      2.510804      8.358172   :       1.0000
                 4     2.384101      7.607297      2.510804      8.358172   :       1.0000
shell       4 of total       9 pairs       2
                 5     2.384101    -10.360219      2.510804     10.923471   :       1.0000
                 6    10.164264      3.115418      2.510804     10.923471   :       1.0000
shell       5 of total       9 pairs       1
                 7    10.164264     -5.868340      2.510804     12.002242   :       1.0000
shell       6 of total       9 pairs       2
                 8   -13.176224     -1.376461      2.510804     13.483756   :       1.0000
                 9    -5.396061     12.099176      2.510804     13.483756   :       1.0000
shell       7 of total       9 pairs       1
                10   -13.176224      7.607297      2.510804     15.420376   :       1.0000
shell       8 of total       9 pairs       2
                11    -5.396061    -14.852098      2.510804     16.000201   :       1.0000
                12    10.164264     12.099176      2.510804     16.000201   :       1.0000
shell       9 of total       9 pairs       2
                13   -13.176224    -10.360219      2.510804     16.948486   :       1.0000
                14     2.384101     16.591055      2.510804     16.948486   :       1.0000
center             site_B            number of pairs
   17 [O_16_2py]  13 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.174555      1.739106     -4.091257      4.948895   :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.605607     -2.752773     -4.091257      7.465854   :       1.0000
shell       3 of total      14 pairs       1
                 3     2.174555     -7.244652     -4.091257      8.599538   :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.605607      6.230985     -4.091257      9.326649   :       1.0000
shell       5 of total      14 pairs       1
                 5     9.954718     -2.752773     -4.091257     11.109120   :       1.0000
shell       6 of total      14 pairs       1
                 6     2.174555     10.722864     -4.091257     11.681048   :       1.0000
shell       7 of total      14 pairs       1
                 7     9.954718      6.230985     -4.091257     12.436236   :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.605607    -11.736531     -4.091257     13.634786   :       1.0000
shell       9 of total      14 pairs       1
                 9   -13.385770      1.739106     -4.091257     14.104670   :       1.0000
shell      10 of total      14 pairs       1
                10   -13.385770     -7.244652     -4.091257     15.760781   :       1.0000
shell      11 of total      14 pairs       1
                11     9.954718    -11.736531     -4.091257     15.924226   :       1.0000
shell      12 of total      14 pairs       1
                12    -5.605607     15.214743     -4.091257     16.722728   :       1.0000
shell      13 of total      14 pairs       1
                13     2.174555    -16.228410     -4.091257     16.876859   :       1.0000
shell      14 of total      14 pairs       1
                14   -13.385770     10.722864     -4.091257     17.632272   :       1.0000
center             site_B            number of pairs
   17 [O_16_2py]  14 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593128      1.739106     -4.091257      5.146570   :       1.0000
shell       2 of total      14 pairs       1
                 2     5.187034     -2.752773     -4.091257      7.156918   :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.593128     -7.244652     -4.091257      8.714797   :       1.0000
shell       4 of total      14 pairs       1
                 4     5.187034      6.230985     -4.091257      9.081238   :       1.0000
shell       5 of total      14 pairs       1
                 5   -10.373291     -2.752773     -4.091257     11.485700   :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.593128     10.722864     -4.091257     11.766159   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373291      6.230985     -4.091257     12.773751   :       1.0000
shell       8 of total      14 pairs       1
                 8     5.187034    -11.736531     -4.091257     13.468106   :       1.0000
shell       9 of total      14 pairs       1
                 9    12.967197      1.739106     -4.091257     13.708066   :       1.0000
shell      10 of total      14 pairs       1
                10    12.967197     -7.244652     -4.091257     15.406868   :       1.0000
shell      11 of total      14 pairs       1
                11   -10.373291    -11.736531     -4.091257     16.189185   :       1.0000
shell      12 of total      14 pairs       1
                12     5.187034     15.214743     -4.091257     16.587107   :       1.0000
shell      13 of total      14 pairs       1
                13    -2.593128    -16.228410     -4.091257     16.935879   :       1.0000
shell      14 of total      14 pairs       1
                14    12.967197     10.722864     -4.091257     17.316651   :       1.0000
center             site_B            number of pairs
   17 [O_16_2py]  15 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209286     -3.115717     -4.091257      5.146832   :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209286      5.868041     -4.091257      7.156542   :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570876      1.376162     -4.091257      8.714951   :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989449      1.376162     -4.091257      9.080942   :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570876     -7.607596     -4.091257     11.486169   :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989449     -7.607596     -4.091257     11.766274   :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209286    -12.099475     -4.091257     12.774172   :       1.0000
shell       8 of total      14 pairs       1
                 8     7.570876     10.359920     -4.091257     13.467906   :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.989449     10.359920     -4.091257     13.707575   :       1.0000
shell      10 of total      14 pairs       1
                10    -0.209286     14.851799     -4.091257     15.406431   :       1.0000
shell      11 of total      14 pairs       1
                11    15.351039     -3.115717     -4.091257     16.189517   :       1.0000
shell      12 of total      14 pairs       1
                12   -15.769612     -3.115717     -4.091257     16.586945   :       1.0000
shell      13 of total      14 pairs       1
                13    15.351039      5.868041     -4.091257     16.935958   :       1.0000
shell      14 of total      14 pairs       1
                14   -15.769612      5.868041     -4.091257     17.316262   :       1.0000
center             site_B            number of pairs
   17 [O_16_2py]  16 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.593128      4.491729      8.182514      9.687801   :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.593128     -4.492029      8.182514      9.687940   :       1.0000
shell       3 of total      15 pairs       1
                 3     5.187034     -0.000150      8.182514      9.688078   :       1.0000
shell       4 of total      15 pairs       1
                 4   -10.373291     -0.000150      8.182514     13.212066   :       1.0000
shell       5 of total      15 pairs       1
                 5     5.187034      8.983608      8.182514     13.212270   :       1.0000
shell       6 of total      15 pairs       1
                 6     5.187034     -8.983908      8.182514     13.212474   :       1.0000
shell       7 of total      15 pairs       1
                 7   -10.373291      8.983608      8.182514     15.976981   :       1.0000
shell       8 of total      15 pairs       1
                 8    -2.593128     13.475487      8.182514     15.977065   :       1.0000
shell       9 of total      15 pairs       1
                 9   -10.373291     -8.983908      8.182514     15.977149   :       1.0000
shell      10 of total      15 pairs       1
                10    -2.593128    -13.475787      8.182514     15.977318   :       1.0000
shell      11 of total      15 pairs       1
                11    12.967197      4.491729      8.182514     15.977402   :       1.0000
shell      12 of total      15 pairs       1
                12    12.967197     -4.492029      8.182514     15.977486   :       1.0000
shell      13 of total      15 pairs       1
                13    -2.593128      4.491729    -16.365028     17.167239   :       1.0000
shell      14 of total      15 pairs       1
                14    -2.593128     -4.492029    -16.365028     17.167317   :       1.0000
shell      15 of total      15 pairs       1
                15     5.187034     -0.000150    -16.365028     17.167396   :       1.0000
center             site_B            number of pairs
   17 [O_16_2py]  17 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.174555      4.491729      8.182514      9.584251   :       1.0000
shell       2 of total      15 pairs       1
                 2     2.174555     -4.492029      8.182514      9.584391   :       1.0000
shell       3 of total      15 pairs       1
                 3    -5.605607     -0.000150      8.182514      9.918486   :       1.0000
shell       4 of total      15 pairs       1
                 4     9.954718     -0.000150      8.182514     12.886037   :       1.0000
shell       5 of total      15 pairs       1
                 5    -5.605607      8.983608      8.182514     13.382137   :       1.0000
shell       6 of total      15 pairs       1
                 6    -5.605607     -8.983908      8.182514     13.382338   :       1.0000
shell       7 of total      15 pairs       1
                 7     9.954718      8.983608      8.182514     15.708443   :       1.0000
shell       8 of total      15 pairs       1
                 8     9.954718     -8.983908      8.182514     15.708614   :       1.0000
shell       9 of total      15 pairs       1
                 9     2.174555     13.475487      8.182514     15.914490   :       1.0000
shell      10 of total      15 pairs       1
                10     2.174555    -13.475787      8.182514     15.914743   :       1.0000
shell      11 of total      15 pairs       1
                11   -13.385770      4.491729      8.182514     16.318946   :       1.0000
shell      12 of total      15 pairs       1
                12   -13.385770     -4.492029      8.182514     16.319029   :       1.0000
shell      13 of total      15 pairs       1
                13     2.174555      4.491729    -16.365028     17.109017   :       1.0000
shell      14 of total      15 pairs       1
                14     2.174555     -4.492029    -16.365028     17.109096   :       1.0000
shell      15 of total      15 pairs       1
                15    -5.605607     -0.000150    -16.365028     17.298468   :       1.0000
center             site_B            number of pairs
   17 [O_16_2py]  18 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209286      0.362794      8.182514      8.193226   :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209286     -8.620964      8.182514     11.887740   :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570876     -4.129085      8.182514     11.887853   :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989449     -4.129085      8.182514     12.158708   :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570876      4.854673      8.182514     12.158929   :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989449      4.854673      8.182514     12.423876   :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209286      9.346552      8.182514     12.423984   :       1.0000
shell       8 of total      14 pairs       1
                 8    -0.209286      0.362794    -16.365028     16.370387   :       1.0000
shell       9 of total      14 pairs       1
                 9     7.570876    -13.112843      8.182514     17.210995   :       1.0000
shell      10 of total      14 pairs       1
                10    -7.989449    -13.112843      8.182514     17.399180   :       1.0000
shell      11 of total      14 pairs       1
                11    15.351039      0.362794      8.182514     17.399412   :       1.0000
shell      12 of total      14 pairs       1
                12   -15.769612      0.362794      8.182514     17.769800   :       1.0000
shell      13 of total      14 pairs       1
                13     7.570876     13.838431      8.182514     17.770028   :       1.0000
shell      14 of total      14 pairs       1
                14    -7.989449     13.838431      8.182514     17.952354   :       1.0000
center             site_B            number of pairs
   17 [O_16_2py]  19 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.418573     -2.752923      4.091257      4.948957   :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.418573      6.230835      4.091257      7.465715   :       1.0000
shell       3 of total      14 pairs       1
                 3     7.361590      1.738956      4.091257      8.599730   :       1.0000
shell       4 of total      14 pairs       1
                 4    -8.198735      1.738956      4.091257      9.326393   :       1.0000
shell       5 of total      14 pairs       1
                 5     7.361590     -7.244802      4.091257     11.109390   :       1.0000
shell       6 of total      14 pairs       1
                 6    -8.198735     -7.244802      4.091257     11.680959   :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.418573    -11.736681      4.091257     12.436369   :       1.0000
shell       8 of total      14 pairs       1
                 8     7.361590     10.722714      4.091257     13.634808   :       1.0000
shell       9 of total      14 pairs       1
                 9    -8.198735     10.722714      4.091257     14.104405   :       1.0000
shell      10 of total      14 pairs       1
                10    -0.418573     15.214593      4.091257     15.760629   :       1.0000
shell      11 of total      14 pairs       1
                11    15.141753     -2.752923      4.091257     15.924498   :       1.0000
shell      12 of total      14 pairs       1
                12   -15.978898     -2.752923      4.091257     16.722504   :       1.0000
shell      13 of total      14 pairs       1
                13    15.141753      6.230835      4.091257     16.877036   :       1.0000
shell      14 of total      14 pairs       1
                14   -15.978898      6.230835      4.091257     17.631984   :       1.0000
center             site_B            number of pairs
   17 [O_16_2py]  20 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593388      1.738956      4.091257      5.146651   :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.186775     -2.752923      4.091257      7.156787   :       1.0000
shell       3 of total      14 pairs       1
                 3     2.593388     -7.244802      4.091257      8.714998   :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.186775      6.230835      4.091257      9.080987   :       1.0000
shell       5 of total      14 pairs       1
                 5    10.373550     -2.752923      4.091257     11.485970   :       1.0000
shell       6 of total      14 pairs       1
                 6     2.593388     10.722714      4.091257     11.766080   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373550      6.230835      4.091257     12.773889   :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.186775    -11.736681      4.091257     13.468136   :       1.0000
shell       9 of total      14 pairs       1
                 9   -12.966938      1.738956      4.091257     13.707802   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.966938     -7.244802      4.091257     15.406720   :       1.0000
shell      11 of total      14 pairs       1
                11    10.373550    -11.736681      4.091257     16.189460   :       1.0000
shell      12 of total      14 pairs       1
                12    -5.186775     15.214593      4.091257     16.586888   :       1.0000
shell      13 of total      14 pairs       1
                13     2.593388    -16.228560      4.091257     16.936062   :       1.0000
shell      14 of total      14 pairs       1
                14   -12.966938     10.722714      4.091257     17.316364   :       1.0000
center             site_B            number of pairs
   17 [O_16_2py]  21 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.802674      1.376461      4.091257      5.146651   :       1.0000
shell       2 of total      14 pairs       1
                 2     4.977489     -3.115418      4.091257      7.156787   :       1.0000
shell       3 of total      14 pairs       1
                 3     4.977489      5.868340      4.091257      8.714998   :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.802674     -7.607297      4.091257      9.080987   :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.802674     10.360219      4.091257     11.485970   :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.582837     -3.115418      4.091257     11.766080   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.582837      5.868340      4.091257     12.773889   :       1.0000
shell       8 of total      14 pairs       1
                 8    12.757651      1.376461      4.091257     13.468136   :       1.0000
shell       9 of total      14 pairs       1
                 9     4.977489    -12.099176      4.091257     13.707802   :       1.0000
shell      10 of total      14 pairs       1
                10    12.757651     -7.607297      4.091257     15.406720   :       1.0000
shell      11 of total      14 pairs       1
                11     4.977489     14.852098      4.091257     16.189460   :       1.0000
shell      12 of total      14 pairs       1
                12   -10.582837    -12.099176      4.091257     16.586888   :       1.0000
shell      13 of total      14 pairs       1
                13    12.757651     10.360219      4.091257     16.936062   :       1.0000
shell      14 of total      14 pairs       1
                14    -2.802674    -16.591055      4.091257     17.316364   :       1.0000
center             site_B            number of pairs
   17 [O_16_2py]  22 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -5.186256     -0.000299     -8.182514      9.687662   :       1.0000
shell       2 of total      15 pairs       1
                 2     2.593906      4.491580     -8.182514      9.687940   :       1.0000
shell       3 of total      15 pairs       1
                 3     2.593906     -4.492178     -8.182514      9.688217   :       1.0000
shell       4 of total      15 pairs       1
                 4    -5.186256      8.983459     -8.182514     13.211863   :       1.0000
shell       5 of total      15 pairs       1
                 5    -5.186256     -8.984057     -8.182514     13.212270   :       1.0000
shell       6 of total      15 pairs       1
                 6    10.374069     -0.000299     -8.182514     13.212677   :       1.0000
shell       7 of total      15 pairs       1
                 7   -12.966419      4.491580     -8.182514     15.976728   :       1.0000
shell       8 of total      15 pairs       1
                 8   -12.966419     -4.492178     -8.182514     15.976897   :       1.0000
shell       9 of total      15 pairs       1
                 9     2.593906     13.475338     -8.182514     15.977065   :       1.0000
shell      10 of total      15 pairs       1
                10    10.374069      8.983459     -8.182514     15.977402   :       1.0000
shell      11 of total      15 pairs       1
                11     2.593906    -13.475936     -8.182514     15.977570   :       1.0000
shell      12 of total      15 pairs       1
                12    10.374069     -8.984057     -8.182514     15.977739   :       1.0000
shell      13 of total      15 pairs       1
                13    -5.186256     -0.000299     16.365028     17.167161   :       1.0000
shell      14 of total      15 pairs       1
                14     2.593906      4.491580     16.365028     17.167317   :       1.0000
shell      15 of total      15 pairs       1
                15     2.593906     -4.492178     16.365028     17.167474   :       1.0000
center             site_B            number of pairs
   17 [O_16_2py]  23 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.419091     -0.000299     -8.182514      8.193240   :       1.0000
shell       2 of total      14 pairs       1
                 2     7.361071      4.491580     -8.182514     11.887523   :       1.0000
shell       3 of total      14 pairs       1
                 3     7.361071     -4.492178     -8.182514     11.887749   :       1.0000
shell       4 of total      14 pairs       1
                 4    -0.419091      8.983459     -8.182514     12.158606   :       1.0000
shell       5 of total      14 pairs       1
                 5    -0.419091     -8.984057     -8.182514     12.159049   :       1.0000
shell       6 of total      14 pairs       1
                 6    -8.199254      4.491580     -8.182514     12.423993   :       1.0000
shell       7 of total      14 pairs       1
                 7    -8.199254     -4.492178     -8.182514     12.424209   :       1.0000
shell       8 of total      14 pairs       1
                 8    -0.419091     -0.000299     16.365028     16.370394   :       1.0000
shell       9 of total      14 pairs       1
                 9    15.141234     -0.000299     -8.182514     17.210767   :       1.0000
shell      10 of total      14 pairs       1
                10     7.361071     13.475338     -8.182514     17.398955   :       1.0000
shell      11 of total      14 pairs       1
                11     7.361071    -13.475936     -8.182514     17.399419   :       1.0000
shell      12 of total      14 pairs       1
                12    -8.199254     13.475338     -8.182514     17.769807   :       1.0000
shell      13 of total      14 pairs       1
                13    -8.199254    -13.475936     -8.182514     17.770261   :       1.0000
shell      14 of total      14 pairs       1
                14   -15.979417     -0.000299     -8.182514     17.952585   :       1.0000
center             site_B            number of pairs
   17 [O_16_2py]  24 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.802674     -4.128785     -8.182514      9.584122   :       1.0000
shell       2 of total      15 pairs       1
                 2     4.977489      0.363094     -8.182514      9.584402   :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.802674      4.854973     -8.182514      9.918633   :       1.0000
shell       4 of total      15 pairs       1
                 4     4.977489     -8.620664     -8.182514     12.885837   :       1.0000
shell       5 of total      15 pairs       1
                 5   -10.582837      0.363094     -8.182514     13.382145   :       1.0000
shell       6 of total      15 pairs       1
                 6     4.977489      9.346852     -8.182514     13.382547   :       1.0000
shell       7 of total      15 pairs       1
                 7    -2.802674    -13.112543     -8.182514     15.708193   :       1.0000
shell       8 of total      15 pairs       1
                 8    12.757651     -4.128785     -8.182514     15.708535   :       1.0000
shell       9 of total      15 pairs       1
                 9   -10.582837     -8.620664     -8.182514     15.914328   :       1.0000
shell      10 of total      15 pairs       1
                10    12.757651      4.854973     -8.182514     15.914835   :       1.0000
shell      11 of total      15 pairs       1
                11   -10.582837      9.346852     -8.182514     16.319118   :       1.0000
shell      12 of total      15 pairs       1
                12    -2.802674     13.838731     -8.182514     16.319283   :       1.0000
shell      13 of total      15 pairs       1
                13    -2.802674     -4.128785     16.365028     17.108945   :       1.0000
shell      14 of total      15 pairs       1
                14     4.977489      0.363094     16.365028     17.109102   :       1.0000
shell      15 of total      15 pairs       1
                15    -2.802674      4.854973     16.365028     17.298552   :       1.0000
center             site_B            number of pairs
   17 [O_16_2py]  25 O            18
               no        px            py            pz           |p|               weight
max shells:       6
shell       1 of total       6 pairs       2
                 1    -3.012479      1.739256    -12.273771     12.757174   :       1.0000
                 2    -3.012479      1.739256     12.273771     12.757174   :       1.0000
shell       2 of total       6 pairs       2
                 3     4.767684     -2.752623    -12.273771     13.451885   :       1.0000
                 4     4.767684     -2.752623     12.273771     13.451885   :       1.0000
shell       3 of total       6 pairs       4
                 5    -3.012479     -7.244502    -12.273771     14.567200   :       1.0000
                 6    -3.012479     -7.244502     12.273771     14.567200   :       1.0000
                 7     4.767684      6.231135    -12.273771     14.567200   :       1.0000
                 8     4.767684      6.231135     12.273771     14.567200   :       1.0000
shell       4 of total       6 pairs       4
                 9   -10.792642     -2.752623    -12.273771     16.574182   :       1.0000
                10   -10.792642     -2.752623     12.273771     16.574182   :       1.0000
                11    -3.012479     10.723014    -12.273771     16.574182   :       1.0000
                12    -3.012479     10.723014     12.273771     16.574182   :       1.0000
shell       5 of total       6 pairs       2
                13   -10.792642      6.231135    -12.273771     17.491530   :       1.0000
                14   -10.792642      6.231135     12.273771     17.491530   :       1.0000
shell       6 of total       6 pairs       4
                15     4.767684    -11.736381    -12.273771     17.638563   :       1.0000
                16     4.767684    -11.736381     12.273771     17.638563   :       1.0000
                17    12.547846      1.739256    -12.273771     17.638563   :       1.0000
                18    12.547846      1.739256     12.273771     17.638563   :       1.0000
center             site_B            number of pairs
   17 [O_16_2py]  26 O            14
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       2
                 1     0.000519     -2.752623    -12.273771     12.578648   :       1.0000
                 2     0.000519     -2.752623     12.273771     12.578648   :       1.0000
shell       2 of total       7 pairs       2
                 3     0.000519      6.231135    -12.273771     13.764901   :       1.0000
                 4     0.000519      6.231135     12.273771     13.764901   :       1.0000
shell       3 of total       7 pairs       2
                 5    -7.779644      1.739256    -12.273771     14.635345   :       1.0000
                 6    -7.779644      1.739256     12.273771     14.635345   :       1.0000
shell       4 of total       7 pairs       2
                 7     7.780681      1.739256    -12.273771     14.635897   :       1.0000
                 8     7.780681      1.739256     12.273771     14.635897   :       1.0000
shell       5 of total       7 pairs       2
                 9    -7.779644     -7.244502    -12.273771     16.237338   :       1.0000
                10    -7.779644     -7.244502     12.273771     16.237338   :       1.0000
shell       6 of total       7 pairs       2
                11     7.780681     -7.244502    -12.273771     16.237835   :       1.0000
                12     7.780681     -7.244502     12.273771     16.237835   :       1.0000
shell       7 of total       7 pairs       2
                13     0.000519    -11.736381    -12.273771     16.981994   :       1.0000
                14     0.000519    -11.736381     12.273771     16.981994   :       1.0000
center             site_B            number of pairs
   17 [O_16_2py]  27 O            14
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       2
                 1     2.384101      1.375863    -12.273771     12.578648   :       1.0000
                 2     2.384101      1.375863     12.273771     12.578648   :       1.0000
shell       2 of total       7 pairs       2
                 3    -5.396061     -3.116016    -12.273771     13.764901   :       1.0000
                 4    -5.396061     -3.116016     12.273771     13.764901   :       1.0000
shell       3 of total       7 pairs       2
                 5    -5.396061      5.867742    -12.273771     14.635345   :       1.0000
                 6    -5.396061      5.867742     12.273771     14.635345   :       1.0000
shell       4 of total       7 pairs       2
                 7     2.384101     -7.607895    -12.273771     14.635897   :       1.0000
                 8     2.384101     -7.607895     12.273771     14.635897   :       1.0000
shell       5 of total       7 pairs       2
                 9     2.384101     10.359621    -12.273771     16.237338   :       1.0000
                10     2.384101     10.359621     12.273771     16.237338   :       1.0000
shell       6 of total       7 pairs       2
                11    10.164264     -3.116016    -12.273771     16.237835   :       1.0000
                12    10.164264     -3.116016     12.273771     16.237835   :       1.0000
shell       7 of total       7 pairs       2
                13    10.164264      5.867742    -12.273771     16.981994   :       1.0000
                14    10.164264      5.867742     12.273771     16.981994   :       1.0000
center             site_B            number of pairs
   17 [O_16_2py]  28 O            19
               no        px            py            pz           |p|               weight
max shells:       4
shell       1 of total       4 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :       1.0000
shell       2 of total       4 pairs       6
                 2    -7.780163     -4.491879      0.000000      8.983758   :       1.0000
                 3    -7.780163      4.491879      0.000000      8.983758   :       1.0000
                 4     0.000000     -8.983758      0.000000      8.983758   :       1.0000
                 5     0.000000      8.983758      0.000000      8.983758   :       1.0000
                 6     7.780163     -4.491879      0.000000      8.983758   :       1.0000
                 7     7.780163      4.491879      0.000000      8.983758   :       1.0000
shell       3 of total       4 pairs       6
                 8   -15.560325     -0.000000      0.000000     15.560325   :       1.0000
                 9    -7.780163    -13.475637      0.000000     15.560325   :       1.0000
                10    -7.780163     13.475637      0.000000     15.560325   :       1.0000
                11     7.780163    -13.475637      0.000000     15.560325   :       1.0000
                12     7.780163     13.475637      0.000000     15.560325   :       1.0000
                13    15.560325      0.000000      0.000000     15.560325   :       1.0000
shell       4 of total       4 pairs       6
                14   -15.560325     -8.983758      0.000000     17.967516   :       1.0000
                15   -15.560325      8.983758      0.000000     17.967516   :       1.0000
                16     0.000000    -17.967516      0.000000     17.967516   :       1.0000
                17     0.000000     17.967516      0.000000     17.967516   :       1.0000
                18    15.560325     -8.983758      0.000000     17.967516   :       1.0000
                19    15.560325      8.983758      0.000000     17.967516   :       1.0000
center             site_B            number of pairs
   17 [O_16_2py]  29 O            12
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     4.768202      0.000000      0.000000      4.768202   :       1.0000
shell       2 of total       7 pairs       2
                 2    -3.011960     -4.491879      0.000000      5.408224   :       1.0000
                 3    -3.011960      4.491879      0.000000      5.408224   :       1.0000
shell       3 of total       7 pairs       2
                 4     4.768202     -8.983758      0.000000     10.170726   :       1.0000
                 5     4.768202      8.983758      0.000000     10.170726   :       1.0000
shell       4 of total       7 pairs       1
                 6   -10.792123     -0.000000      0.000000     10.792123   :       1.0000
shell       5 of total       7 pairs       2
                 7    12.548365     -4.491879      0.000000     13.328107   :       1.0000
                 8    12.548365      4.491879      0.000000     13.328107   :       1.0000
shell       6 of total       7 pairs       2
                 9    -3.011960    -13.475637      0.000000     13.808139   :       1.0000
                10    -3.011960     13.475637      0.000000     13.808139   :       1.0000
shell       7 of total       7 pairs       2
                11   -10.792123     -8.983758      0.000000     14.042002   :       1.0000
                12   -10.792123      8.983758      0.000000     14.042002   :       1.0000
center             site_B            number of pairs
   17 [O_16_2py]  30 O            12
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     2.384101     -4.129384      0.000000      4.768202   :       1.0000
shell       2 of total       7 pairs       2
                 2    -5.396061      0.362495      0.000000      5.408224   :       1.0000
                 3     2.384101      4.854374      0.000000      5.408224   :       1.0000
shell       3 of total       7 pairs       2
                 4    -5.396061     -8.621263      0.000000     10.170726   :       1.0000
                 5    10.164264      0.362495      0.000000     10.170726   :       1.0000
shell       4 of total       7 pairs       1
                 6    -5.396061      9.346253      0.000000     10.792123   :       1.0000
shell       5 of total       7 pairs       2
                 7     2.384101    -13.113142      0.000000     13.328107   :       1.0000
                 8    10.164264     -8.621263      0.000000     13.328107   :       1.0000
shell       6 of total       7 pairs       2
                 9   -13.176224     -4.129384      0.000000     13.808139   :       1.0000
                10    10.164264      9.346253      0.000000     13.808139   :       1.0000
shell       7 of total       7 pairs       2
                11   -13.176224      4.854374      0.000000     14.042002   :       1.0000
                12     2.384101     13.838132      0.000000     14.042002   :       1.0000
center             site_B            number of pairs
   18 [O_17_2py]   1 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.802674     -1.376461     -1.580534      3.499674   :       1.0000
shell       2 of total      14 pairs       1
                 2    -4.977489      3.115418     -1.580534      6.081062   :       1.0000
shell       3 of total      14 pairs       1
                 3    -4.977489     -5.868340     -1.580534      7.855629   :       1.0000
shell       4 of total      14 pairs       1
                 4     2.802674      7.607297     -1.580534      8.259784   :       1.0000
shell       5 of total      14 pairs       1
                 5     2.802674    -10.360219     -1.580534     10.848374   :       1.0000
shell       6 of total      14 pairs       1
                 6    10.582837      3.115418     -1.580534     11.144521   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.582837     -5.868340     -1.580534     12.203767   :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.757651     -1.376461     -1.580534     12.928666   :       1.0000
shell       9 of total      14 pairs       1
                 9    -4.977489     12.099176     -1.580534     13.178146   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.757651      7.607297     -1.580534     14.937427   :       1.0000
shell      11 of total      14 pairs       1
                11    -4.977489    -14.852098     -1.580534     15.743516   :       1.0000
shell      12 of total      14 pairs       1
                12    10.582837     12.099176     -1.580534     16.151921   :       1.0000
shell      13 of total      14 pairs       1
                13   -12.757651    -10.360219     -1.580534     16.510297   :       1.0000
shell      14 of total      14 pairs       1
                14     2.802674     16.591055     -1.580534     16.900182   :       1.0000
center             site_B            number of pairs
   18 [O_17_2py]   2 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.802674     -1.376461      5.671791      6.474477   :       1.0000
shell       2 of total      14 pairs       1
                 2    -4.977489      3.115418      5.671791      8.163972   :       1.0000
shell       3 of total      14 pairs       1
                 3    -4.977489     -5.868340      5.671791      9.559395   :       1.0000
shell       4 of total      14 pairs       1
                 4     2.802674      7.607297      5.671791      9.894198   :       1.0000
shell       5 of total      14 pairs       1
                 5     2.802674    -10.360219      5.671791     12.139125   :       1.0000
shell       6 of total      14 pairs       1
                 6    10.582837      3.115418      5.671791     12.404494   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.582837     -5.868340      5.671791     13.364246   :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.757651     -1.376461      5.671791     14.029310   :       1.0000
shell       9 of total      14 pairs       1
                 9    -4.977489     12.099176      5.671791     14.259546   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.757651      7.607297      5.671791     15.899618   :       1.0000
shell      11 of total      14 pairs       1
                11    -4.977489    -14.852098      5.671791     16.659215   :       1.0000
shell      12 of total      14 pairs       1
                12    10.582837     12.099176      5.671791     17.045694   :       1.0000
shell      13 of total      14 pairs       1
                13   -12.757651    -10.360219      5.671791     17.385656   :       1.0000
shell      14 of total      14 pairs       1
                14     2.802674     16.591055      5.671791     17.756331   :       1.0000
center             site_B            number of pairs
   18 [O_17_2py]   3 Cr           13
               no        px            py            pz           |p|               weight
max shells:      13
shell       1 of total      13 pairs       1
                 1     2.802674     -1.376461     -6.601980      7.303134   :       1.0000
shell       2 of total      13 pairs       1
                 2    -4.977489      3.115418     -6.601980      8.835573   :       1.0000
shell       3 of total      13 pairs       1
                 3    -4.977489     -5.868340     -6.601980     10.138982   :       1.0000
shell       4 of total      13 pairs       1
                 4     2.802674      7.607297     -6.601980     10.455242   :       1.0000
shell       5 of total      13 pairs       1
                 5     2.802674    -10.360219     -6.601980     12.600606   :       1.0000
shell       6 of total      13 pairs       1
                 6    10.582837      3.115418     -6.601980     12.856453   :       1.0000
shell       7 of total      13 pairs       1
                 7    10.582837     -5.868340     -6.601980     13.784774   :       1.0000
shell       8 of total      13 pairs       1
                 8   -12.757651     -1.376461     -6.601980     14.430470   :       1.0000
shell       9 of total      13 pairs       1
                 9    -4.977489     12.099176     -6.601980     14.654405   :       1.0000
shell      10 of total      13 pairs       1
                10   -12.757651      7.607297     -6.601980     16.254684   :       1.0000
shell      11 of total      13 pairs       1
                11    -4.977489    -14.852098     -6.601980     16.998422   :       1.0000
shell      12 of total      13 pairs       1
                12    10.582837     12.099176     -6.601980     17.377359   :       1.0000
shell      13 of total      13 pairs       1
                13   -12.757651    -10.360219     -6.601980     17.710956   :       1.0000
center             site_B            number of pairs
   18 [O_17_2py]   4 Al           15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.802674     -1.376461     10.693237     11.139791   :       1.0000
shell       2 of total      15 pairs       1
                 2    -4.977489      3.115418     10.693237     12.199448   :       1.0000
shell       3 of total      15 pairs       1
                 3    -4.977489     -5.868340     10.693237     13.174146   :       1.0000
shell       4 of total      15 pairs       1
                 4     2.802674      7.607297     10.693237     13.419063   :       1.0000
shell       5 of total      15 pairs       1
                 5     2.802674     -1.376461    -13.854306     14.201810   :       1.0000
shell       6 of total      15 pairs       1
                 6    -4.977489      3.115418    -13.854306     15.047359   :       1.0000
shell       7 of total      15 pairs       1
                 7     2.802674    -10.360219     10.693237     15.150394   :       1.0000
shell       8 of total      15 pairs       1
                 8    10.582837      3.115418     10.693237     15.363840   :       1.0000
shell       9 of total      15 pairs       1
                 9    -4.977489     -5.868340    -13.854306     15.847858   :       1.0000
shell      10 of total      15 pairs       1
                10     2.802674      7.607297    -13.854306     16.052032   :       1.0000
shell      11 of total      15 pairs       1
                11    10.582837     -5.868340     10.693237     16.148658   :       1.0000
shell      12 of total      15 pairs       1
                12   -12.757651     -1.376461     10.693237     16.703222   :       1.0000
shell      13 of total      15 pairs       1
                13    -4.977489     12.099176     10.693237     16.897064   :       1.0000
shell      14 of total      15 pairs       1
                14     2.802674    -10.360219    -13.854306     17.525151   :       1.0000
shell      15 of total      15 pairs       1
                15    10.582837      3.115418    -13.854306     17.709998   :       1.0000
center             site_B            number of pairs
   18 [O_17_2py]   5 Al           13
               no        px            py            pz           |p|               weight
max shells:      13
shell       1 of total      13 pairs       1
                 1     0.209286      3.115418      6.601898      7.303060   :       1.0000
shell       2 of total      13 pairs       1
                 2     0.209286     -5.868340      6.601898      8.835512   :       1.0000
shell       3 of total      13 pairs       1
                 3    -7.570876     -1.376461      6.601898     10.138928   :       1.0000
shell       4 of total      13 pairs       1
                 4     7.989449     -1.376461      6.601898     10.455190   :       1.0000
shell       5 of total      13 pairs       1
                 5    -7.570876      7.607297      6.601898     12.600563   :       1.0000
shell       6 of total      13 pairs       1
                 6     7.989449      7.607297      6.601898     12.856411   :       1.0000
shell       7 of total      13 pairs       1
                 7     0.209286     12.099176      6.601898     13.784734   :       1.0000
shell       8 of total      13 pairs       1
                 8    -7.570876    -10.360219      6.601898     14.430432   :       1.0000
shell       9 of total      13 pairs       1
                 9     7.989449    -10.360219      6.601898     14.654368   :       1.0000
shell      10 of total      13 pairs       1
                10     0.209286    -14.852098      6.601898     16.254651   :       1.0000
shell      11 of total      13 pairs       1
                11   -15.351039      3.115418      6.601898     16.998390   :       1.0000
shell      12 of total      13 pairs       1
                12    15.769612      3.115418      6.601898     17.377328   :       1.0000
shell      13 of total      13 pairs       1
                13   -15.351039     -5.868340      6.601898     17.710925   :       1.0000
center             site_B            number of pairs
   18 [O_17_2py]   6 Al           15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     0.209286      3.115418    -10.693319     11.139869   :       1.0000
shell       2 of total      15 pairs       1
                 2     0.209286     -5.868340    -10.693319     12.199520   :       1.0000
shell       3 of total      15 pairs       1
                 3    -7.570876     -1.376461    -10.693319     13.174213   :       1.0000
shell       4 of total      15 pairs       1
                 4     7.989449     -1.376461    -10.693319     13.419128   :       1.0000
shell       5 of total      15 pairs       1
                 5     0.209286      3.115418     13.854224     14.201730   :       1.0000
shell       6 of total      15 pairs       1
                 6     0.209286     -5.868340     13.854224     15.047283   :       1.0000
shell       7 of total      15 pairs       1
                 7    -7.570876      7.607297    -10.693319     15.150452   :       1.0000
shell       8 of total      15 pairs       1
                 8     7.989449      7.607297    -10.693319     15.363897   :       1.0000
shell       9 of total      15 pairs       1
                 9    -7.570876     -1.376461     13.854224     15.847786   :       1.0000
shell      10 of total      15 pairs       1
                10     7.989449     -1.376461     13.854224     16.051961   :       1.0000
shell      11 of total      15 pairs       1
                11     0.209286     12.099176    -10.693319     16.148712   :       1.0000
shell      12 of total      15 pairs       1
                12    -7.570876    -10.360219    -10.693319     16.703274   :       1.0000
shell      13 of total      15 pairs       1
                13     7.989449    -10.360219    -10.693319     16.897115   :       1.0000
shell      14 of total      15 pairs       1
                14    -7.570876      7.607297     13.854224     17.525086   :       1.0000
shell      15 of total      15 pairs       1
                15     7.989449      7.607297     13.854224     17.709934   :       1.0000
center             site_B            number of pairs
   18 [O_17_2py]   7 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209286      3.115418      1.580453      3.499637   :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209286     -5.868340      1.580453      6.081040   :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570876     -1.376461      1.580453      7.855612   :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989449     -1.376461      1.580453      8.259768   :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570876      7.607297      1.580453     10.848362   :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989449      7.607297      1.580453     11.144509   :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209286     12.099176      1.580453     12.203757   :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.570876    -10.360219      1.580453     12.928656   :       1.0000
shell       9 of total      14 pairs       1
                 9     7.989449    -10.360219      1.580453     13.178136   :       1.0000
shell      10 of total      14 pairs       1
                10     0.209286    -14.852098      1.580453     14.937418   :       1.0000
shell      11 of total      14 pairs       1
                11   -15.351039      3.115418      1.580453     15.743508   :       1.0000
shell      12 of total      14 pairs       1
                12    15.769612      3.115418      1.580453     16.151913   :       1.0000
shell      13 of total      14 pairs       1
                13   -15.351039     -5.868340      1.580453     16.510289   :       1.0000
shell      14 of total      14 pairs       1
                14    15.769612     -5.868340      1.580453     16.900175   :       1.0000
center             site_B            number of pairs
   18 [O_17_2py]   8 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209286      3.115418     -5.671873      6.474548   :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209286     -5.868340     -5.671873      8.164029   :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570876     -1.376461     -5.671873      9.559444   :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989449     -1.376461     -5.671873      9.894245   :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570876      7.607297     -5.671873     12.139163   :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989449      7.607297     -5.671873     12.404532   :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209286     12.099176     -5.671873     13.364281   :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.570876    -10.360219     -5.671873     14.029343   :       1.0000
shell       9 of total      14 pairs       1
                 9     7.989449    -10.360219     -5.671873     14.259579   :       1.0000
shell      10 of total      14 pairs       1
                10     0.209286    -14.852098     -5.671873     15.899647   :       1.0000
shell      11 of total      14 pairs       1
                11   -15.351039      3.115418     -5.671873     16.659243   :       1.0000
shell      12 of total      14 pairs       1
                12    15.769612      3.115418     -5.671873     17.045722   :       1.0000
shell      13 of total      14 pairs       1
                13   -15.351039     -5.868340     -5.671873     17.385683   :       1.0000
shell      14 of total      14 pairs       1
                14    15.769612     -5.868340     -5.671873     17.756357   :       1.0000
center             site_B            number of pairs
   18 [O_17_2py]   9 Al           13
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1    -2.384101     -1.376461     -9.762967     10.143673   :       1.0000
shell       2 of total       9 pairs       1
                 2     5.396061      3.115418     -9.762967     11.581832   :       1.0000
shell       3 of total       9 pairs       2
                 3    -2.384101      7.607297     -9.762967     12.604381   :       1.0000
                 4     5.396061     -5.868340     -9.762967     12.604381   :       1.0000
shell       4 of total       9 pairs       2
                 5   -10.164264      3.115418     -9.762967     14.433766   :       1.0000
                 6    -2.384101    -10.360219     -9.762967     14.433766   :       1.0000
shell       5 of total       9 pairs       1
                 7    -2.384101     -1.376461     14.784576     15.038692   :       1.0000
shell       6 of total       9 pairs       1
                 8   -10.164264     -5.868340     -9.762967     15.266473   :       1.0000
shell       7 of total       9 pairs       1
                 9     5.396061      3.115418     14.784576     16.043908   :       1.0000
shell       8 of total       9 pairs       2
                10     5.396061     12.099176     -9.762967     16.456702   :       1.0000
                11    13.176224     -1.376461     -9.762967     16.456702   :       1.0000
shell       9 of total       9 pairs       2
                12    -2.384101      7.607297     14.784576     16.796981   :       1.0000
                13     5.396061     -5.868340     14.784576     16.796981   :       1.0000
center             site_B            number of pairs
   18 [O_17_2py]  10 Al           14
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1    -2.384101     -1.376461     -2.510641      3.725842   :       1.0000
shell       2 of total       9 pairs       1
                 2     5.396061      3.115418     -2.510641      6.717635   :       1.0000
shell       3 of total       9 pairs       2
                 3    -2.384101      7.607297     -2.510641      8.358123   :       1.0000
                 4     5.396061     -5.868340     -2.510641      8.358123   :       1.0000
shell       4 of total       9 pairs       2
                 5   -10.164264      3.115418     -2.510641     10.923434   :       1.0000
                 6    -2.384101    -10.360219     -2.510641     10.923434   :       1.0000
shell       5 of total       9 pairs       1
                 7   -10.164264     -5.868340     -2.510641     12.002208   :       1.0000
shell       6 of total       9 pairs       2
                 8     5.396061     12.099176     -2.510641     13.483725   :       1.0000
                 9    13.176224     -1.376461     -2.510641     13.483725   :       1.0000
shell       7 of total       9 pairs       1
                10    13.176224      7.607297     -2.510641     15.420349   :       1.0000
shell       8 of total       9 pairs       2
                11   -10.164264     12.099176     -2.510641     16.000176   :       1.0000
                12     5.396061    -14.852098     -2.510641     16.000176   :       1.0000
shell       9 of total       9 pairs       2
                13    -2.384101     16.591055     -2.510641     16.948461   :       1.0000
                14    13.176224    -10.360219     -2.510641     16.948461   :       1.0000
center             site_B            number of pairs
   18 [O_17_2py]  11 Al           13
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1    -2.384101     -1.376461      9.763130     10.143831   :       1.0000
shell       2 of total       9 pairs       1
                 2     5.396061      3.115418      9.763130     11.581970   :       1.0000
shell       3 of total       9 pairs       2
                 3    -2.384101      7.607297      9.763130     12.604508   :       1.0000
                 4     5.396061     -5.868340      9.763130     12.604508   :       1.0000
shell       4 of total       9 pairs       2
                 5   -10.164264      3.115418      9.763130     14.433877   :       1.0000
                 6    -2.384101    -10.360219      9.763130     14.433877   :       1.0000
shell       5 of total       9 pairs       1
                 7    -2.384101     -1.376461    -14.784412     15.038531   :       1.0000
shell       6 of total       9 pairs       1
                 8   -10.164264     -5.868340      9.763130     15.266578   :       1.0000
shell       7 of total       9 pairs       1
                 9     5.396061      3.115418    -14.784412     16.043757   :       1.0000
shell       8 of total       9 pairs       2
                10     5.396061     12.099176      9.763130     16.456799   :       1.0000
                11    13.176224     -1.376461      9.763130     16.456799   :       1.0000
shell       9 of total       9 pairs       2
                12    -2.384101      7.607297    -14.784412     16.796837   :       1.0000
                13     5.396061     -5.868340    -14.784412     16.796837   :       1.0000
center             site_B            number of pairs
   18 [O_17_2py]  12 Al           14
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1    -2.384101     -1.376461      2.510804      3.725953   :       1.0000
shell       2 of total       9 pairs       1
                 2     5.396061      3.115418      2.510804      6.717696   :       1.0000
shell       3 of total       9 pairs       2
                 3    -2.384101      7.607297      2.510804      8.358172   :       1.0000
                 4     5.396061     -5.868340      2.510804      8.358172   :       1.0000
shell       4 of total       9 pairs       2
                 5   -10.164264      3.115418      2.510804     10.923471   :       1.0000
                 6    -2.384101    -10.360219      2.510804     10.923471   :       1.0000
shell       5 of total       9 pairs       1
                 7   -10.164264     -5.868340      2.510804     12.002242   :       1.0000
shell       6 of total       9 pairs       2
                 8     5.396061     12.099176      2.510804     13.483756   :       1.0000
                 9    13.176224     -1.376461      2.510804     13.483756   :       1.0000
shell       7 of total       9 pairs       1
                10    13.176224      7.607297      2.510804     15.420376   :       1.0000
shell       8 of total       9 pairs       2
                11   -10.164264     12.099176      2.510804     16.000201   :       1.0000
                12     5.396061    -14.852098      2.510804     16.000201   :       1.0000
shell       9 of total       9 pairs       2
                13    -2.384101     16.591055      2.510804     16.948486   :       1.0000
                14    13.176224    -10.360219      2.510804     16.948486   :       1.0000
center             site_B            number of pairs
   18 [O_17_2py]  13 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593647      1.739106     -4.091257      5.146832   :       1.0000
shell       2 of total      14 pairs       1
                 2     5.186516     -2.752773     -4.091257      7.156542   :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.593647     -7.244652     -4.091257      8.714951   :       1.0000
shell       4 of total      14 pairs       1
                 4     5.186516      6.230985     -4.091257      9.080942   :       1.0000
shell       5 of total      14 pairs       1
                 5   -10.373810     -2.752773     -4.091257     11.486169   :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.593647     10.722864     -4.091257     11.766274   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373810      6.230985     -4.091257     12.774172   :       1.0000
shell       8 of total      14 pairs       1
                 8     5.186516    -11.736531     -4.091257     13.467906   :       1.0000
shell       9 of total      14 pairs       1
                 9    12.966678      1.739106     -4.091257     13.707575   :       1.0000
shell      10 of total      14 pairs       1
                10    12.966678     -7.244652     -4.091257     15.406431   :       1.0000
shell      11 of total      14 pairs       1
                11   -10.373810    -11.736531     -4.091257     16.189517   :       1.0000
shell      12 of total      14 pairs       1
                12     5.186516     15.214743     -4.091257     16.586945   :       1.0000
shell      13 of total      14 pairs       1
                13    -2.593647    -16.228410     -4.091257     16.935958   :       1.0000
shell      14 of total      14 pairs       1
                14    12.966678     10.722864     -4.091257     17.316262   :       1.0000
center             site_B            number of pairs
   18 [O_17_2py]  14 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.418832     -2.752773     -4.091257      4.948895   :       1.0000
shell       2 of total      14 pairs       1
                 2     0.418832      6.230985     -4.091257      7.465854   :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.361331      1.739106     -4.091257      8.599538   :       1.0000
shell       4 of total      14 pairs       1
                 4     8.198995      1.739106     -4.091257      9.326649   :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.361331     -7.244652     -4.091257     11.109120   :       1.0000
shell       6 of total      14 pairs       1
                 6     8.198995     -7.244652     -4.091257     11.681048   :       1.0000
shell       7 of total      14 pairs       1
                 7     0.418832    -11.736531     -4.091257     12.436236   :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.361331     10.722864     -4.091257     13.634786   :       1.0000
shell       9 of total      14 pairs       1
                 9     8.198995     10.722864     -4.091257     14.104670   :       1.0000
shell      10 of total      14 pairs       1
                10     0.418832     15.214743     -4.091257     15.760781   :       1.0000
shell      11 of total      14 pairs       1
                11   -15.141493     -2.752773     -4.091257     15.924226   :       1.0000
shell      12 of total      14 pairs       1
                12    15.979157     -2.752773     -4.091257     16.722728   :       1.0000
shell      13 of total      14 pairs       1
                13   -15.141493      6.230985     -4.091257     16.876859   :       1.0000
shell      14 of total      14 pairs       1
                14    15.979157      6.230985     -4.091257     17.632272   :       1.0000
center             site_B            number of pairs
   18 [O_17_2py]  15 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.802674      1.376162     -4.091257      5.146570   :       1.0000
shell       2 of total      14 pairs       1
                 2    -4.977489     -3.115717     -4.091257      7.156918   :       1.0000
shell       3 of total      14 pairs       1
                 3    -4.977489      5.868041     -4.091257      8.714797   :       1.0000
shell       4 of total      14 pairs       1
                 4     2.802674     -7.607596     -4.091257      9.081238   :       1.0000
shell       5 of total      14 pairs       1
                 5     2.802674     10.359920     -4.091257     11.485700   :       1.0000
shell       6 of total      14 pairs       1
                 6    10.582837     -3.115717     -4.091257     11.766159   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.582837      5.868041     -4.091257     12.773751   :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.757651      1.376162     -4.091257     13.468106   :       1.0000
shell       9 of total      14 pairs       1
                 9    -4.977489    -12.099475     -4.091257     13.708066   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.757651     -7.607596     -4.091257     15.406868   :       1.0000
shell      11 of total      14 pairs       1
                11    -4.977489     14.851799     -4.091257     16.189185   :       1.0000
shell      12 of total      14 pairs       1
                12    10.582837    -12.099475     -4.091257     16.587107   :       1.0000
shell      13 of total      14 pairs       1
                13   -12.757651     10.359920     -4.091257     16.935879   :       1.0000
shell      14 of total      14 pairs       1
                14     2.802674    -16.591354     -4.091257     17.316651   :       1.0000
center             site_B            number of pairs
   18 [O_17_2py]  16 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.418832     -0.000150      8.182514      8.193226   :       1.0000
shell       2 of total      14 pairs       1
                 2    -7.361331      4.491729      8.182514     11.887740   :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.361331     -4.492029      8.182514     11.887853   :       1.0000
shell       4 of total      14 pairs       1
                 4     0.418832      8.983608      8.182514     12.158708   :       1.0000
shell       5 of total      14 pairs       1
                 5     0.418832     -8.983908      8.182514     12.158929   :       1.0000
shell       6 of total      14 pairs       1
                 6     8.198995      4.491729      8.182514     12.423876   :       1.0000
shell       7 of total      14 pairs       1
                 7     8.198995     -4.492029      8.182514     12.423984   :       1.0000
shell       8 of total      14 pairs       1
                 8     0.418832     -0.000150    -16.365028     16.370387   :       1.0000
shell       9 of total      14 pairs       1
                 9   -15.141493     -0.000150      8.182514     17.210995   :       1.0000
shell      10 of total      14 pairs       1
                10    -7.361331     13.475487      8.182514     17.399180   :       1.0000
shell      11 of total      14 pairs       1
                11    -7.361331    -13.475787      8.182514     17.399412   :       1.0000
shell      12 of total      14 pairs       1
                12     8.198995     13.475487      8.182514     17.769800   :       1.0000
shell      13 of total      14 pairs       1
                13     8.198995    -13.475787      8.182514     17.770028   :       1.0000
shell      14 of total      14 pairs       1
                14    15.979157     -0.000150      8.182514     17.952354   :       1.0000
center             site_B            number of pairs
   18 [O_17_2py]  17 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     5.186516     -0.000150      8.182514      9.687801   :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.593647      4.491729      8.182514      9.687940   :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.593647     -4.492029      8.182514      9.688078   :       1.0000
shell       4 of total      15 pairs       1
                 4     5.186516      8.983608      8.182514     13.212066   :       1.0000
shell       5 of total      15 pairs       1
                 5     5.186516     -8.983908      8.182514     13.212270   :       1.0000
shell       6 of total      15 pairs       1
                 6   -10.373810     -0.000150      8.182514     13.212474   :       1.0000
shell       7 of total      15 pairs       1
                 7    12.966678      4.491729      8.182514     15.976981   :       1.0000
shell       8 of total      15 pairs       1
                 8    12.966678     -4.492029      8.182514     15.977065   :       1.0000
shell       9 of total      15 pairs       1
                 9    -2.593647     13.475487      8.182514     15.977149   :       1.0000
shell      10 of total      15 pairs       1
                10   -10.373810      8.983608      8.182514     15.977318   :       1.0000
shell      11 of total      15 pairs       1
                11    -2.593647    -13.475787      8.182514     15.977402   :       1.0000
shell      12 of total      15 pairs       1
                12   -10.373810     -8.983908      8.182514     15.977486   :       1.0000
shell      13 of total      15 pairs       1
                13     5.186516     -0.000150    -16.365028     17.167239   :       1.0000
shell      14 of total      15 pairs       1
                14    -2.593647      4.491729    -16.365028     17.167317   :       1.0000
shell      15 of total      15 pairs       1
                15    -2.593647     -4.492029    -16.365028     17.167396   :       1.0000
center             site_B            number of pairs
   18 [O_17_2py]  18 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.802674     -4.129085      8.182514      9.584251   :       1.0000
shell       2 of total      15 pairs       1
                 2    -4.977489      0.362794      8.182514      9.584391   :       1.0000
shell       3 of total      15 pairs       1
                 3     2.802674      4.854673      8.182514      9.918486   :       1.0000
shell       4 of total      15 pairs       1
                 4    -4.977489     -8.620964      8.182514     12.886037   :       1.0000
shell       5 of total      15 pairs       1
                 5    10.582837      0.362794      8.182514     13.382137   :       1.0000
shell       6 of total      15 pairs       1
                 6    -4.977489      9.346552      8.182514     13.382338   :       1.0000
shell       7 of total      15 pairs       1
                 7     2.802674    -13.112843      8.182514     15.708443   :       1.0000
shell       8 of total      15 pairs       1
                 8   -12.757651     -4.129085      8.182514     15.708614   :       1.0000
shell       9 of total      15 pairs       1
                 9    10.582837     -8.620964      8.182514     15.914490   :       1.0000
shell      10 of total      15 pairs       1
                10   -12.757651      4.854673      8.182514     15.914743   :       1.0000
shell      11 of total      15 pairs       1
                11    10.582837      9.346552      8.182514     16.318946   :       1.0000
shell      12 of total      15 pairs       1
                12     2.802674     13.838431      8.182514     16.319029   :       1.0000
shell      13 of total      15 pairs       1
                13     2.802674     -4.129085    -16.365028     17.109017   :       1.0000
shell      14 of total      15 pairs       1
                14    -4.977489      0.362794    -16.365028     17.109096   :       1.0000
shell      15 of total      15 pairs       1
                15     2.802674      4.854673    -16.365028     17.298468   :       1.0000
center             site_B            number of pairs
   18 [O_17_2py]  19 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593388      1.738956      4.091257      5.146651   :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.186775     -2.752923      4.091257      7.156787   :       1.0000
shell       3 of total      14 pairs       1
                 3     2.593388     -7.244802      4.091257      8.714998   :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.186775      6.230835      4.091257      9.080987   :       1.0000
shell       5 of total      14 pairs       1
                 5    10.373550     -2.752923      4.091257     11.485970   :       1.0000
shell       6 of total      14 pairs       1
                 6     2.593388     10.722714      4.091257     11.766080   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373550      6.230835      4.091257     12.773889   :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.186775    -11.736681      4.091257     13.468136   :       1.0000
shell       9 of total      14 pairs       1
                 9   -12.966938      1.738956      4.091257     13.707802   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.966938     -7.244802      4.091257     15.406720   :       1.0000
shell      11 of total      14 pairs       1
                11    10.373550    -11.736681      4.091257     16.189460   :       1.0000
shell      12 of total      14 pairs       1
                12    -5.186775     15.214593      4.091257     16.586888   :       1.0000
shell      13 of total      14 pairs       1
                13     2.593388    -16.228560      4.091257     16.936062   :       1.0000
shell      14 of total      14 pairs       1
                14   -12.966938     10.722714      4.091257     17.316364   :       1.0000
center             site_B            number of pairs
   18 [O_17_2py]  20 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.174815      1.738956      4.091257      4.948957   :       1.0000
shell       2 of total      14 pairs       1
                 2     5.605348     -2.752923      4.091257      7.465715   :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.174815     -7.244802      4.091257      8.599730   :       1.0000
shell       4 of total      14 pairs       1
                 4     5.605348      6.230835      4.091257      9.326393   :       1.0000
shell       5 of total      14 pairs       1
                 5    -9.954977     -2.752923      4.091257     11.109390   :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.174815     10.722714      4.091257     11.680959   :       1.0000
shell       7 of total      14 pairs       1
                 7    -9.954977      6.230835      4.091257     12.436369   :       1.0000
shell       8 of total      14 pairs       1
                 8     5.605348    -11.736681      4.091257     13.634808   :       1.0000
shell       9 of total      14 pairs       1
                 9    13.385510      1.738956      4.091257     14.104405   :       1.0000
shell      10 of total      14 pairs       1
                10    13.385510     -7.244802      4.091257     15.760629   :       1.0000
shell      11 of total      14 pairs       1
                11    -9.954977    -11.736681      4.091257     15.924498   :       1.0000
shell      12 of total      14 pairs       1
                12     5.605348     15.214593      4.091257     16.722504   :       1.0000
shell      13 of total      14 pairs       1
                13    -2.174815    -16.228560      4.091257     16.877036   :       1.0000
shell      14 of total      14 pairs       1
                14    13.385510     10.722714      4.091257     17.631984   :       1.0000
center             site_B            number of pairs
   18 [O_17_2py]  21 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209286     -3.115418      4.091257      5.146651   :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209286      5.868340      4.091257      7.156787   :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570876      1.376461      4.091257      8.714998   :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989449      1.376461      4.091257      9.080987   :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570876     -7.607297      4.091257     11.485970   :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989449     -7.607297      4.091257     11.766080   :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209286    -12.099176      4.091257     12.773889   :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.570876     10.360219      4.091257     13.468136   :       1.0000
shell       9 of total      14 pairs       1
                 9     7.989449     10.360219      4.091257     13.707802   :       1.0000
shell      10 of total      14 pairs       1
                10     0.209286     14.852098      4.091257     15.406720   :       1.0000
shell      11 of total      14 pairs       1
                11   -15.351039     -3.115418      4.091257     16.189460   :       1.0000
shell      12 of total      14 pairs       1
                12    15.769612     -3.115418      4.091257     16.586888   :       1.0000
shell      13 of total      14 pairs       1
                13   -15.351039      5.868340      4.091257     16.936062   :       1.0000
shell      14 of total      14 pairs       1
                14    15.769612      5.868340      4.091257     17.316364   :       1.0000
center             site_B            number of pairs
   18 [O_17_2py]  22 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.174296      4.491580     -8.182514      9.584122   :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.174296     -4.492178     -8.182514      9.584402   :       1.0000
shell       3 of total      15 pairs       1
                 3     5.605867     -0.000299     -8.182514      9.918633   :       1.0000
shell       4 of total      15 pairs       1
                 4    -9.954459     -0.000299     -8.182514     12.885837   :       1.0000
shell       5 of total      15 pairs       1
                 5     5.605867      8.983459     -8.182514     13.382145   :       1.0000
shell       6 of total      15 pairs       1
                 6     5.605867     -8.984057     -8.182514     13.382547   :       1.0000
shell       7 of total      15 pairs       1
                 7    -9.954459      8.983459     -8.182514     15.708193   :       1.0000
shell       8 of total      15 pairs       1
                 8    -9.954459     -8.984057     -8.182514     15.708535   :       1.0000
shell       9 of total      15 pairs       1
                 9    -2.174296     13.475338     -8.182514     15.914328   :       1.0000
shell      10 of total      15 pairs       1
                10    -2.174296    -13.475936     -8.182514     15.914835   :       1.0000
shell      11 of total      15 pairs       1
                11    13.386029      4.491580     -8.182514     16.319118   :       1.0000
shell      12 of total      15 pairs       1
                12    13.386029     -4.492178     -8.182514     16.319283   :       1.0000
shell      13 of total      15 pairs       1
                13    -2.174296      4.491580     16.365028     17.108945   :       1.0000
shell      14 of total      15 pairs       1
                14    -2.174296     -4.492178     16.365028     17.109102   :       1.0000
shell      15 of total      15 pairs       1
                15     5.605867     -0.000299     16.365028     17.298552   :       1.0000
center             site_B            number of pairs
   18 [O_17_2py]  23 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.592869      4.491580     -8.182514      9.687662   :       1.0000
shell       2 of total      15 pairs       1
                 2     2.592869     -4.492178     -8.182514      9.687940   :       1.0000
shell       3 of total      15 pairs       1
                 3    -5.187294     -0.000299     -8.182514      9.688217   :       1.0000
shell       4 of total      15 pairs       1
                 4    10.373032     -0.000299     -8.182514     13.211863   :       1.0000
shell       5 of total      15 pairs       1
                 5    -5.187294      8.983459     -8.182514     13.212270   :       1.0000
shell       6 of total      15 pairs       1
                 6    -5.187294     -8.984057     -8.182514     13.212677   :       1.0000
shell       7 of total      15 pairs       1
                 7    10.373032      8.983459     -8.182514     15.976728   :       1.0000
shell       8 of total      15 pairs       1
                 8     2.592869     13.475338     -8.182514     15.976897   :       1.0000
shell       9 of total      15 pairs       1
                 9    10.373032     -8.984057     -8.182514     15.977065   :       1.0000
shell      10 of total      15 pairs       1
                10     2.592869    -13.475936     -8.182514     15.977402   :       1.0000
shell      11 of total      15 pairs       1
                11   -12.967456      4.491580     -8.182514     15.977570   :       1.0000
shell      12 of total      15 pairs       1
                12   -12.967456     -4.492178     -8.182514     15.977739   :       1.0000
shell      13 of total      15 pairs       1
                13     2.592869      4.491580     16.365028     17.167161   :       1.0000
shell      14 of total      15 pairs       1
                14     2.592869     -4.492178     16.365028     17.167317   :       1.0000
shell      15 of total      15 pairs       1
                15    -5.187294     -0.000299     16.365028     17.167474   :       1.0000
center             site_B            number of pairs
   18 [O_17_2py]  24 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209286      0.363094     -8.182514      8.193240   :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209286     -8.620664     -8.182514     11.887523   :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570876     -4.128785     -8.182514     11.887749   :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989449     -4.128785     -8.182514     12.158606   :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570876      4.854973     -8.182514     12.159049   :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989449      4.854973     -8.182514     12.423993   :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209286      9.346852     -8.182514     12.424209   :       1.0000
shell       8 of total      14 pairs       1
                 8     0.209286      0.363094     16.365028     16.370394   :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.570876    -13.112543     -8.182514     17.210767   :       1.0000
shell      10 of total      14 pairs       1
                10     7.989449    -13.112543     -8.182514     17.398955   :       1.0000
shell      11 of total      14 pairs       1
                11   -15.351039      0.363094     -8.182514     17.399419   :       1.0000
shell      12 of total      14 pairs       1
                12    15.769612      0.363094     -8.182514     17.769807   :       1.0000
shell      13 of total      14 pairs       1
                13    -7.570876     13.838731     -8.182514     17.770261   :       1.0000
shell      14 of total      14 pairs       1
                14     7.989449     13.838731     -8.182514     17.952585   :       1.0000
center             site_B            number of pairs
   18 [O_17_2py]  25 O            14
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       2
                 1    -0.000519     -2.752623    -12.273771     12.578648   :       1.0000
                 2    -0.000519     -2.752623     12.273771     12.578648   :       1.0000
shell       2 of total       7 pairs       2
                 3    -0.000519      6.231135    -12.273771     13.764901   :       1.0000
                 4    -0.000519      6.231135     12.273771     13.764901   :       1.0000
shell       3 of total       7 pairs       2
                 5     7.779644      1.739256    -12.273771     14.635345   :       1.0000
                 6     7.779644      1.739256     12.273771     14.635345   :       1.0000
shell       4 of total       7 pairs       2
                 7    -7.780681      1.739256    -12.273771     14.635897   :       1.0000
                 8    -7.780681      1.739256     12.273771     14.635897   :       1.0000
shell       5 of total       7 pairs       2
                 9     7.779644     -7.244502    -12.273771     16.237338   :       1.0000
                10     7.779644     -7.244502     12.273771     16.237338   :       1.0000
shell       6 of total       7 pairs       2
                11    -7.780681     -7.244502    -12.273771     16.237835   :       1.0000
                12    -7.780681     -7.244502     12.273771     16.237835   :       1.0000
shell       7 of total       7 pairs       2
                13    -0.000519    -11.736381    -12.273771     16.981994   :       1.0000
                14    -0.000519    -11.736381     12.273771     16.981994   :       1.0000
center             site_B            number of pairs
   18 [O_17_2py]  26 O            18
               no        px            py            pz           |p|               weight
max shells:       6
shell       1 of total       6 pairs       2
                 1     3.012479      1.739256    -12.273771     12.757174   :       1.0000
                 2     3.012479      1.739256     12.273771     12.757174   :       1.0000
shell       2 of total       6 pairs       2
                 3    -4.767684     -2.752623    -12.273771     13.451885   :       1.0000
                 4    -4.767684     -2.752623     12.273771     13.451885   :       1.0000
shell       3 of total       6 pairs       4
                 5    -4.767684      6.231135    -12.273771     14.567200   :       1.0000
                 6    -4.767684      6.231135     12.273771     14.567200   :       1.0000
                 7     3.012479     -7.244502    -12.273771     14.567200   :       1.0000
                 8     3.012479     -7.244502     12.273771     14.567200   :       1.0000
shell       4 of total       6 pairs       4
                 9     3.012479     10.723014    -12.273771     16.574182   :       1.0000
                10     3.012479     10.723014     12.273771     16.574182   :       1.0000
                11    10.792642     -2.752623    -12.273771     16.574182   :       1.0000
                12    10.792642     -2.752623     12.273771     16.574182   :       1.0000
shell       5 of total       6 pairs       2
                13    10.792642      6.231135    -12.273771     17.491530   :       1.0000
                14    10.792642      6.231135     12.273771     17.491530   :       1.0000
shell       6 of total       6 pairs       4
                15   -12.547846      1.739256    -12.273771     17.638563   :       1.0000
                16   -12.547846      1.739256     12.273771     17.638563   :       1.0000
                17    -4.767684    -11.736381    -12.273771     17.638563   :       1.0000
                18    -4.767684    -11.736381     12.273771     17.638563   :       1.0000
center             site_B            number of pairs
   18 [O_17_2py]  27 O            14
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       2
                 1    -2.384101      1.375863    -12.273771     12.578648   :       1.0000
                 2    -2.384101      1.375863     12.273771     12.578648   :       1.0000
shell       2 of total       7 pairs       2
                 3     5.396061     -3.116016    -12.273771     13.764901   :       1.0000
                 4     5.396061     -3.116016     12.273771     13.764901   :       1.0000
shell       3 of total       7 pairs       2
                 5     5.396061      5.867742    -12.273771     14.635345   :       1.0000
                 6     5.396061      5.867742     12.273771     14.635345   :       1.0000
shell       4 of total       7 pairs       2
                 7    -2.384101     -7.607895    -12.273771     14.635897   :       1.0000
                 8    -2.384101     -7.607895     12.273771     14.635897   :       1.0000
shell       5 of total       7 pairs       2
                 9    -2.384101     10.359621    -12.273771     16.237338   :       1.0000
                10    -2.384101     10.359621     12.273771     16.237338   :       1.0000
shell       6 of total       7 pairs       2
                11   -10.164264     -3.116016    -12.273771     16.237835   :       1.0000
                12   -10.164264     -3.116016     12.273771     16.237835   :       1.0000
shell       7 of total       7 pairs       2
                13   -10.164264      5.867742    -12.273771     16.981994   :       1.0000
                14   -10.164264      5.867742     12.273771     16.981994   :       1.0000
center             site_B            number of pairs
   18 [O_17_2py]  28 O            12
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       1
                 1    -4.768202     -0.000000      0.000000      4.768202   :       1.0000
shell       2 of total       7 pairs       2
                 2     3.011960     -4.491879      0.000000      5.408224   :       1.0000
                 3     3.011960      4.491879      0.000000      5.408224   :       1.0000
shell       3 of total       7 pairs       2
                 4    -4.768202     -8.983758      0.000000     10.170726   :       1.0000
                 5    -4.768202      8.983758      0.000000     10.170726   :       1.0000
shell       4 of total       7 pairs       1
                 6    10.792123      0.000000      0.000000     10.792123   :       1.0000
shell       5 of total       7 pairs       2
                 7   -12.548365     -4.491879      0.000000     13.328107   :       1.0000
                 8   -12.548365      4.491879      0.000000     13.328107   :       1.0000
shell       6 of total       7 pairs       2
                 9     3.011960    -13.475637      0.000000     13.808139   :       1.0000
                10     3.011960     13.475637      0.000000     13.808139   :       1.0000
shell       7 of total       7 pairs       2
                11    10.792123     -8.983758      0.000000     14.042002   :       1.0000
                12    10.792123      8.983758      0.000000     14.042002   :       1.0000
center             site_B            number of pairs
   18 [O_17_2py]  29 O            19
               no        px            py            pz           |p|               weight
max shells:       4
shell       1 of total       4 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :       1.0000
shell       2 of total       4 pairs       6
                 2    -7.780163     -4.491879      0.000000      8.983758   :       1.0000
                 3    -7.780163      4.491879      0.000000      8.983758   :       1.0000
                 4     0.000000     -8.983758      0.000000      8.983758   :       1.0000
                 5     0.000000      8.983758      0.000000      8.983758   :       1.0000
                 6     7.780163     -4.491879      0.000000      8.983758   :       1.0000
                 7     7.780163      4.491879      0.000000      8.983758   :       1.0000
shell       3 of total       4 pairs       6
                 8   -15.560325     -0.000000      0.000000     15.560325   :       1.0000
                 9    -7.780163    -13.475637      0.000000     15.560325   :       1.0000
                10    -7.780163     13.475637      0.000000     15.560325   :       1.0000
                11     7.780163    -13.475637      0.000000     15.560325   :       1.0000
                12     7.780163     13.475637      0.000000     15.560325   :       1.0000
                13    15.560325      0.000000      0.000000     15.560325   :       1.0000
shell       4 of total       4 pairs       6
                14   -15.560325     -8.983758      0.000000     17.967516   :       1.0000
                15   -15.560325      8.983758      0.000000     17.967516   :       1.0000
                16     0.000000    -17.967516      0.000000     17.967516   :       1.0000
                17     0.000000     17.967516      0.000000     17.967516   :       1.0000
                18    15.560325     -8.983758      0.000000     17.967516   :       1.0000
                19    15.560325      8.983758      0.000000     17.967516   :       1.0000
center             site_B            number of pairs
   18 [O_17_2py]  30 O            12
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       1
                 1    -2.384101     -4.129384      0.000000      4.768202   :       1.0000
shell       2 of total       7 pairs       2
                 2    -2.384101      4.854374      0.000000      5.408224   :       1.0000
                 3     5.396061      0.362495      0.000000      5.408224   :       1.0000
shell       3 of total       7 pairs       2
                 4   -10.164264      0.362495      0.000000     10.170726   :       1.0000
                 5     5.396061     -8.621263      0.000000     10.170726   :       1.0000
shell       4 of total       7 pairs       1
                 6     5.396061      9.346253      0.000000     10.792123   :       1.0000
shell       5 of total       7 pairs       2
                 7   -10.164264     -8.621263      0.000000     13.328107   :       1.0000
                 8    -2.384101    -13.113142      0.000000     13.328107   :       1.0000
shell       6 of total       7 pairs       2
                 9   -10.164264      9.346253      0.000000     13.808139   :       1.0000
                10    13.176224     -4.129384      0.000000     13.808139   :       1.0000
shell       7 of total       7 pairs       2
                11    -2.384101     13.838132      0.000000     14.042002   :       1.0000
                12    13.176224      4.854374      0.000000     14.042002   :       1.0000
center             site_B            number of pairs
   19 [O_18_2py]   1 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593388     -1.738956     -1.580534      3.499674   :       1.0000
shell       2 of total      14 pairs       1
                 2     5.186775      2.752923     -1.580534      6.081062   :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.593388      7.244802     -1.580534      7.855629   :       1.0000
shell       4 of total      14 pairs       1
                 4     5.186775     -6.230835     -1.580534      8.259784   :       1.0000
shell       5 of total      14 pairs       1
                 5   -10.373550      2.752923     -1.580534     10.848374   :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.593388    -10.722714     -1.580534     11.144521   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373550     -6.230835     -1.580534     12.203767   :       1.0000
shell       8 of total      14 pairs       1
                 8     5.186775     11.736681     -1.580534     12.928666   :       1.0000
shell       9 of total      14 pairs       1
                 9    12.966938     -1.738956     -1.580534     13.178146   :       1.0000
shell      10 of total      14 pairs       1
                10    12.966938      7.244802     -1.580534     14.937427   :       1.0000
shell      11 of total      14 pairs       1
                11   -10.373550     11.736681     -1.580534     15.743516   :       1.0000
shell      12 of total      14 pairs       1
                12     5.186775    -15.214593     -1.580534     16.151921   :       1.0000
shell      13 of total      14 pairs       1
                13    -2.593388     16.228560     -1.580534     16.510297   :       1.0000
shell      14 of total      14 pairs       1
                14    12.966938    -10.722714     -1.580534     16.900182   :       1.0000
center             site_B            number of pairs
   19 [O_18_2py]   2 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593388     -1.738956      5.671791      6.474477   :       1.0000
shell       2 of total      14 pairs       1
                 2     5.186775      2.752923      5.671791      8.163972   :       1.0000
shell       3 of total      14 pairs       1
                 3    -2.593388      7.244802      5.671791      9.559395   :       1.0000
shell       4 of total      14 pairs       1
                 4     5.186775     -6.230835      5.671791      9.894198   :       1.0000
shell       5 of total      14 pairs       1
                 5   -10.373550      2.752923      5.671791     12.139125   :       1.0000
shell       6 of total      14 pairs       1
                 6    -2.593388    -10.722714      5.671791     12.404494   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373550     -6.230835      5.671791     13.364246   :       1.0000
shell       8 of total      14 pairs       1
                 8     5.186775     11.736681      5.671791     14.029310   :       1.0000
shell       9 of total      14 pairs       1
                 9    12.966938     -1.738956      5.671791     14.259546   :       1.0000
shell      10 of total      14 pairs       1
                10    12.966938      7.244802      5.671791     15.899618   :       1.0000
shell      11 of total      14 pairs       1
                11   -10.373550     11.736681      5.671791     16.659215   :       1.0000
shell      12 of total      14 pairs       1
                12     5.186775    -15.214593      5.671791     17.045694   :       1.0000
shell      13 of total      14 pairs       1
                13    -2.593388     16.228560      5.671791     17.385656   :       1.0000
shell      14 of total      14 pairs       1
                14    12.966938    -10.722714      5.671791     17.756331   :       1.0000
center             site_B            number of pairs
   19 [O_18_2py]   3 Cr           13
               no        px            py            pz           |p|               weight
max shells:      13
shell       1 of total      13 pairs       1
                 1    -2.593388     -1.738956     -6.601980      7.303134   :       1.0000
shell       2 of total      13 pairs       1
                 2     5.186775      2.752923     -6.601980      8.835573   :       1.0000
shell       3 of total      13 pairs       1
                 3    -2.593388      7.244802     -6.601980     10.138982   :       1.0000
shell       4 of total      13 pairs       1
                 4     5.186775     -6.230835     -6.601980     10.455242   :       1.0000
shell       5 of total      13 pairs       1
                 5   -10.373550      2.752923     -6.601980     12.600606   :       1.0000
shell       6 of total      13 pairs       1
                 6    -2.593388    -10.722714     -6.601980     12.856453   :       1.0000
shell       7 of total      13 pairs       1
                 7   -10.373550     -6.230835     -6.601980     13.784774   :       1.0000
shell       8 of total      13 pairs       1
                 8     5.186775     11.736681     -6.601980     14.430470   :       1.0000
shell       9 of total      13 pairs       1
                 9    12.966938     -1.738956     -6.601980     14.654405   :       1.0000
shell      10 of total      13 pairs       1
                10    12.966938      7.244802     -6.601980     16.254684   :       1.0000
shell      11 of total      13 pairs       1
                11   -10.373550     11.736681     -6.601980     16.998422   :       1.0000
shell      12 of total      13 pairs       1
                12     5.186775    -15.214593     -6.601980     17.377359   :       1.0000
shell      13 of total      13 pairs       1
                13    -2.593388     16.228560     -6.601980     17.710956   :       1.0000
center             site_B            number of pairs
   19 [O_18_2py]   4 Al           15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.593388     -1.738956     10.693237     11.139791   :       1.0000
shell       2 of total      15 pairs       1
                 2     5.186775      2.752923     10.693237     12.199448   :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.593388      7.244802     10.693237     13.174146   :       1.0000
shell       4 of total      15 pairs       1
                 4     5.186775     -6.230835     10.693237     13.419063   :       1.0000
shell       5 of total      15 pairs       1
                 5    -2.593388     -1.738956    -13.854306     14.201810   :       1.0000
shell       6 of total      15 pairs       1
                 6     5.186775      2.752923    -13.854306     15.047359   :       1.0000
shell       7 of total      15 pairs       1
                 7   -10.373550      2.752923     10.693237     15.150394   :       1.0000
shell       8 of total      15 pairs       1
                 8    -2.593388    -10.722714     10.693237     15.363840   :       1.0000
shell       9 of total      15 pairs       1
                 9    -2.593388      7.244802    -13.854306     15.847858   :       1.0000
shell      10 of total      15 pairs       1
                10     5.186775     -6.230835    -13.854306     16.052032   :       1.0000
shell      11 of total      15 pairs       1
                11   -10.373550     -6.230835     10.693237     16.148658   :       1.0000
shell      12 of total      15 pairs       1
                12     5.186775     11.736681     10.693237     16.703222   :       1.0000
shell      13 of total      15 pairs       1
                13    12.966938     -1.738956     10.693237     16.897064   :       1.0000
shell      14 of total      15 pairs       1
                14   -10.373550      2.752923    -13.854306     17.525151   :       1.0000
shell      15 of total      15 pairs       1
                15    -2.593388    -10.722714    -13.854306     17.709998   :       1.0000
center             site_B            number of pairs
   19 [O_18_2py]   5 Al           13
               no        px            py            pz           |p|               weight
max shells:      13
shell       1 of total      13 pairs       1
                 1     2.593388     -1.738956      6.601898      7.303060   :       1.0000
shell       2 of total      13 pairs       1
                 2    -5.186775      2.752923      6.601898      8.835512   :       1.0000
shell       3 of total      13 pairs       1
                 3     2.593388      7.244802      6.601898     10.138928   :       1.0000
shell       4 of total      13 pairs       1
                 4    -5.186775     -6.230835      6.601898     10.455190   :       1.0000
shell       5 of total      13 pairs       1
                 5    10.373550      2.752923      6.601898     12.600563   :       1.0000
shell       6 of total      13 pairs       1
                 6     2.593388    -10.722714      6.601898     12.856411   :       1.0000
shell       7 of total      13 pairs       1
                 7    10.373550     -6.230835      6.601898     13.784734   :       1.0000
shell       8 of total      13 pairs       1
                 8    -5.186775     11.736681      6.601898     14.430432   :       1.0000
shell       9 of total      13 pairs       1
                 9   -12.966938     -1.738956      6.601898     14.654368   :       1.0000
shell      10 of total      13 pairs       1
                10   -12.966938      7.244802      6.601898     16.254651   :       1.0000
shell      11 of total      13 pairs       1
                11    10.373550     11.736681      6.601898     16.998390   :       1.0000
shell      12 of total      13 pairs       1
                12    -5.186775    -15.214593      6.601898     17.377328   :       1.0000
shell      13 of total      13 pairs       1
                13     2.593388     16.228560      6.601898     17.710925   :       1.0000
center             site_B            number of pairs
   19 [O_18_2py]   6 Al           15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.593388     -1.738956    -10.693319     11.139869   :       1.0000
shell       2 of total      15 pairs       1
                 2    -5.186775      2.752923    -10.693319     12.199520   :       1.0000
shell       3 of total      15 pairs       1
                 3     2.593388      7.244802    -10.693319     13.174213   :       1.0000
shell       4 of total      15 pairs       1
                 4    -5.186775     -6.230835    -10.693319     13.419128   :       1.0000
shell       5 of total      15 pairs       1
                 5     2.593388     -1.738956     13.854224     14.201730   :       1.0000
shell       6 of total      15 pairs       1
                 6    -5.186775      2.752923     13.854224     15.047283   :       1.0000
shell       7 of total      15 pairs       1
                 7    10.373550      2.752923    -10.693319     15.150452   :       1.0000
shell       8 of total      15 pairs       1
                 8     2.593388    -10.722714    -10.693319     15.363897   :       1.0000
shell       9 of total      15 pairs       1
                 9     2.593388      7.244802     13.854224     15.847786   :       1.0000
shell      10 of total      15 pairs       1
                10    -5.186775     -6.230835     13.854224     16.051961   :       1.0000
shell      11 of total      15 pairs       1
                11    10.373550     -6.230835    -10.693319     16.148712   :       1.0000
shell      12 of total      15 pairs       1
                12    -5.186775     11.736681    -10.693319     16.703274   :       1.0000
shell      13 of total      15 pairs       1
                13   -12.966938     -1.738956    -10.693319     16.897115   :       1.0000
shell      14 of total      15 pairs       1
                14    10.373550      2.752923     13.854224     17.525086   :       1.0000
shell      15 of total      15 pairs       1
                15     2.593388    -10.722714     13.854224     17.709934   :       1.0000
center             site_B            number of pairs
   19 [O_18_2py]   7 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593388     -1.738956      1.580453      3.499637   :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.186775      2.752923      1.580453      6.081040   :       1.0000
shell       3 of total      14 pairs       1
                 3     2.593388      7.244802      1.580453      7.855612   :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.186775     -6.230835      1.580453      8.259768   :       1.0000
shell       5 of total      14 pairs       1
                 5    10.373550      2.752923      1.580453     10.848362   :       1.0000
shell       6 of total      14 pairs       1
                 6     2.593388    -10.722714      1.580453     11.144509   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373550     -6.230835      1.580453     12.203757   :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.186775     11.736681      1.580453     12.928656   :       1.0000
shell       9 of total      14 pairs       1
                 9   -12.966938     -1.738956      1.580453     13.178136   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.966938      7.244802      1.580453     14.937418   :       1.0000
shell      11 of total      14 pairs       1
                11    10.373550     11.736681      1.580453     15.743508   :       1.0000
shell      12 of total      14 pairs       1
                12    -5.186775    -15.214593      1.580453     16.151913   :       1.0000
shell      13 of total      14 pairs       1
                13     2.593388     16.228560      1.580453     16.510289   :       1.0000
shell      14 of total      14 pairs       1
                14   -12.966938    -10.722714      1.580453     16.900175   :       1.0000
center             site_B            number of pairs
   19 [O_18_2py]   8 Al           14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593388     -1.738956     -5.671873      6.474548   :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.186775      2.752923     -5.671873      8.164029   :       1.0000
shell       3 of total      14 pairs       1
                 3     2.593388      7.244802     -5.671873      9.559444   :       1.0000
shell       4 of total      14 pairs       1
                 4    -5.186775     -6.230835     -5.671873      9.894245   :       1.0000
shell       5 of total      14 pairs       1
                 5    10.373550      2.752923     -5.671873     12.139163   :       1.0000
shell       6 of total      14 pairs       1
                 6     2.593388    -10.722714     -5.671873     12.404532   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373550     -6.230835     -5.671873     13.364281   :       1.0000
shell       8 of total      14 pairs       1
                 8    -5.186775     11.736681     -5.671873     14.029343   :       1.0000
shell       9 of total      14 pairs       1
                 9   -12.966938     -1.738956     -5.671873     14.259579   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.966938      7.244802     -5.671873     15.899647   :       1.0000
shell      11 of total      14 pairs       1
                11    10.373550     11.736681     -5.671873     16.659243   :       1.0000
shell      12 of total      14 pairs       1
                12    -5.186775    -15.214593     -5.671873     17.045722   :       1.0000
shell      13 of total      14 pairs       1
                13     2.593388     16.228560     -5.671873     17.385683   :       1.0000
shell      14 of total      14 pairs       1
                14   -12.966938    -10.722714     -5.671873     17.756357   :       1.0000
center             site_B            number of pairs
   19 [O_18_2py]   9 Al           13
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     0.000000      2.752923     -9.762967     10.143673   :       1.0000
shell       2 of total       9 pairs       1
                 2     0.000000     -6.230835     -9.762967     11.581832   :       1.0000
shell       3 of total       9 pairs       2
                 3    -7.780163     -1.738956     -9.762967     12.604381   :       1.0000
                 4     7.780163     -1.738956     -9.762967     12.604381   :       1.0000
shell       4 of total       9 pairs       2
                 5    -7.780163      7.244802     -9.762967     14.433766   :       1.0000
                 6     7.780163      7.244802     -9.762967     14.433766   :       1.0000
shell       5 of total       9 pairs       1
                 7     0.000000      2.752923     14.784576     15.038692   :       1.0000
shell       6 of total       9 pairs       1
                 8     0.000000     11.736681     -9.762967     15.266473   :       1.0000
shell       7 of total       9 pairs       1
                 9     0.000000     -6.230835     14.784576     16.043908   :       1.0000
shell       8 of total       9 pairs       2
                10    -7.780163    -10.722714     -9.762967     16.456702   :       1.0000
                11     7.780163    -10.722714     -9.762967     16.456702   :       1.0000
shell       9 of total       9 pairs       2
                12    -7.780163     -1.738956     14.784576     16.796981   :       1.0000
                13     7.780163     -1.738956     14.784576     16.796981   :       1.0000
center             site_B            number of pairs
   19 [O_18_2py]  10 Al           14
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     0.000000      2.752923     -2.510641      3.725842   :       1.0000
shell       2 of total       9 pairs       1
                 2     0.000000     -6.230835     -2.510641      6.717635   :       1.0000
shell       3 of total       9 pairs       2
                 3    -7.780163     -1.738956     -2.510641      8.358123   :       1.0000
                 4     7.780163     -1.738956     -2.510641      8.358123   :       1.0000
shell       4 of total       9 pairs       2
                 5    -7.780163      7.244802     -2.510641     10.923434   :       1.0000
                 6     7.780163      7.244802     -2.510641     10.923434   :       1.0000
shell       5 of total       9 pairs       1
                 7     0.000000     11.736681     -2.510641     12.002208   :       1.0000
shell       6 of total       9 pairs       2
                 8    -7.780163    -10.722714     -2.510641     13.483725   :       1.0000
                 9     7.780163    -10.722714     -2.510641     13.483725   :       1.0000
shell       7 of total       9 pairs       1
                10     0.000000    -15.214593     -2.510641     15.420349   :       1.0000
shell       8 of total       9 pairs       2
                11   -15.560325      2.752923     -2.510641     16.000176   :       1.0000
                12    15.560325      2.752923     -2.510641     16.000176   :       1.0000
shell       9 of total       9 pairs       2
                13   -15.560325     -6.230835     -2.510641     16.948461   :       1.0000
                14    15.560325     -6.230835     -2.510641     16.948461   :       1.0000
center             site_B            number of pairs
   19 [O_18_2py]  11 Al           13
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     0.000000      2.752923      9.763130     10.143831   :       1.0000
shell       2 of total       9 pairs       1
                 2     0.000000     -6.230835      9.763130     11.581970   :       1.0000
shell       3 of total       9 pairs       2
                 3    -7.780163     -1.738956      9.763130     12.604508   :       1.0000
                 4     7.780163     -1.738956      9.763130     12.604508   :       1.0000
shell       4 of total       9 pairs       2
                 5    -7.780163      7.244802      9.763130     14.433877   :       1.0000
                 6     7.780163      7.244802      9.763130     14.433877   :       1.0000
shell       5 of total       9 pairs       1
                 7     0.000000      2.752923    -14.784412     15.038531   :       1.0000
shell       6 of total       9 pairs       1
                 8     0.000000     11.736681      9.763130     15.266578   :       1.0000
shell       7 of total       9 pairs       1
                 9     0.000000     -6.230835    -14.784412     16.043757   :       1.0000
shell       8 of total       9 pairs       2
                10    -7.780163    -10.722714      9.763130     16.456799   :       1.0000
                11     7.780163    -10.722714      9.763130     16.456799   :       1.0000
shell       9 of total       9 pairs       2
                12    -7.780163     -1.738956    -14.784412     16.796837   :       1.0000
                13     7.780163     -1.738956    -14.784412     16.796837   :       1.0000
center             site_B            number of pairs
   19 [O_18_2py]  12 Al           14
               no        px            py            pz           |p|               weight
max shells:       9
shell       1 of total       9 pairs       1
                 1     0.000000      2.752923      2.510804      3.725953   :       1.0000
shell       2 of total       9 pairs       1
                 2     0.000000     -6.230835      2.510804      6.717696   :       1.0000
shell       3 of total       9 pairs       2
                 3    -7.780163     -1.738956      2.510804      8.358172   :       1.0000
                 4     7.780163     -1.738956      2.510804      8.358172   :       1.0000
shell       4 of total       9 pairs       2
                 5    -7.780163      7.244802      2.510804     10.923471   :       1.0000
                 6     7.780163      7.244802      2.510804     10.923471   :       1.0000
shell       5 of total       9 pairs       1
                 7     0.000000     11.736681      2.510804     12.002242   :       1.0000
shell       6 of total       9 pairs       2
                 8    -7.780163    -10.722714      2.510804     13.483756   :       1.0000
                 9     7.780163    -10.722714      2.510804     13.483756   :       1.0000
shell       7 of total       9 pairs       1
                10     0.000000    -15.214593      2.510804     15.420376   :       1.0000
shell       8 of total       9 pairs       2
                11   -15.560325      2.752923      2.510804     16.000201   :       1.0000
                12    15.560325      2.752923      2.510804     16.000201   :       1.0000
shell       9 of total       9 pairs       2
                13   -15.560325     -6.230835      2.510804     16.948486   :       1.0000
                14    15.560325     -6.230835      2.510804     16.948486   :       1.0000
center             site_B            number of pairs
   19 [O_18_2py]  13 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209546     -3.115268     -4.091257      5.146570   :       1.0000
shell       2 of total      14 pairs       1
                 2    -0.209546      5.868490     -4.091257      7.156918   :       1.0000
shell       3 of total      14 pairs       1
                 3     7.570617      1.376611     -4.091257      8.714797   :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.989708      1.376611     -4.091257      9.081238   :       1.0000
shell       5 of total      14 pairs       1
                 5     7.570617     -7.607147     -4.091257     11.485700   :       1.0000
shell       6 of total      14 pairs       1
                 6    -7.989708     -7.607147     -4.091257     11.766159   :       1.0000
shell       7 of total      14 pairs       1
                 7    -0.209546    -12.099026     -4.091257     12.773751   :       1.0000
shell       8 of total      14 pairs       1
                 8     7.570617     10.360369     -4.091257     13.468106   :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.989708     10.360369     -4.091257     13.708066   :       1.0000
shell      10 of total      14 pairs       1
                10    -0.209546     14.852248     -4.091257     15.406868   :       1.0000
shell      11 of total      14 pairs       1
                11    15.350780     -3.115268     -4.091257     16.189185   :       1.0000
shell      12 of total      14 pairs       1
                12   -15.769871     -3.115268     -4.091257     16.587107   :       1.0000
shell      13 of total      14 pairs       1
                13    15.350780      5.868490     -4.091257     16.935879   :       1.0000
shell      14 of total      14 pairs       1
                14   -15.769871      5.868490     -4.091257     17.316651   :       1.0000
center             site_B            number of pairs
   19 [O_18_2py]  14 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.802933      1.376611     -4.091257      5.146832   :       1.0000
shell       2 of total      14 pairs       1
                 2    -4.977229     -3.115268     -4.091257      7.156542   :       1.0000
shell       3 of total      14 pairs       1
                 3    -4.977229      5.868490     -4.091257      8.714951   :       1.0000
shell       4 of total      14 pairs       1
                 4     2.802933     -7.607147     -4.091257      9.080942   :       1.0000
shell       5 of total      14 pairs       1
                 5     2.802933     10.360369     -4.091257     11.486169   :       1.0000
shell       6 of total      14 pairs       1
                 6    10.583096     -3.115268     -4.091257     11.766274   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.583096      5.868490     -4.091257     12.774172   :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.757392      1.376611     -4.091257     13.467906   :       1.0000
shell       9 of total      14 pairs       1
                 9    -4.977229    -12.099026     -4.091257     13.707575   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.757392     -7.607147     -4.091257     15.406431   :       1.0000
shell      11 of total      14 pairs       1
                11    -4.977229     14.852248     -4.091257     16.189517   :       1.0000
shell      12 of total      14 pairs       1
                12    10.583096    -12.099026     -4.091257     16.586945   :       1.0000
shell      13 of total      14 pairs       1
                13   -12.757392     10.360369     -4.091257     16.935958   :       1.0000
shell      14 of total      14 pairs       1
                14     2.802933    -16.590905     -4.091257     17.316262   :       1.0000
center             site_B            number of pairs
   19 [O_18_2py]  15 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.593388      1.013667     -4.091257      4.948895   :       1.0000
shell       2 of total      14 pairs       1
                 2     5.186775     -3.478212     -4.091257      7.465854   :       1.0000
shell       3 of total      14 pairs       1
                 3     5.186775      5.505546     -4.091257      8.599538   :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.593388     -7.970091     -4.091257      9.326649   :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.593388      9.997425     -4.091257     11.109120   :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.373550     -3.478212     -4.091257     11.681048   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.373550      5.505546     -4.091257     12.436236   :       1.0000
shell       8 of total      14 pairs       1
                 8    12.966938      1.013667     -4.091257     13.634786   :       1.0000
shell       9 of total      14 pairs       1
                 9     5.186775    -12.461970     -4.091257     14.104670   :       1.0000
shell      10 of total      14 pairs       1
                10    12.966938     -7.970091     -4.091257     15.760781   :       1.0000
shell      11 of total      14 pairs       1
                11     5.186775     14.489304     -4.091257     15.924226   :       1.0000
shell      12 of total      14 pairs       1
                12   -10.373550    -12.461970     -4.091257     16.722728   :       1.0000
shell      13 of total      14 pairs       1
                13    12.966938      9.997425     -4.091257     16.876859   :       1.0000
shell      14 of total      14 pairs       1
                14    -2.593388    -16.953849     -4.091257     17.632272   :       1.0000
center             site_B            number of pairs
   19 [O_18_2py]  16 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -4.977229     -0.362644      8.182514      9.584251   :       1.0000
shell       2 of total      15 pairs       1
                 2     2.802933      4.129235      8.182514      9.584391   :       1.0000
shell       3 of total      15 pairs       1
                 3     2.802933     -4.854523      8.182514      9.918486   :       1.0000
shell       4 of total      15 pairs       1
                 4    -4.977229      8.621114      8.182514     12.886037   :       1.0000
shell       5 of total      15 pairs       1
                 5    -4.977229     -9.346402      8.182514     13.382137   :       1.0000
shell       6 of total      15 pairs       1
                 6    10.583096     -0.362644      8.182514     13.382338   :       1.0000
shell       7 of total      15 pairs       1
                 7   -12.757392      4.129235      8.182514     15.708443   :       1.0000
shell       8 of total      15 pairs       1
                 8     2.802933     13.112993      8.182514     15.708614   :       1.0000
shell       9 of total      15 pairs       1
                 9   -12.757392     -4.854523      8.182514     15.914490   :       1.0000
shell      10 of total      15 pairs       1
                10    10.583096      8.621114      8.182514     15.914743   :       1.0000
shell      11 of total      15 pairs       1
                11     2.802933    -13.838281      8.182514     16.318946   :       1.0000
shell      12 of total      15 pairs       1
                12    10.583096     -9.346402      8.182514     16.319029   :       1.0000
shell      13 of total      15 pairs       1
                13    -4.977229     -0.362644    -16.365028     17.109017   :       1.0000
shell      14 of total      15 pairs       1
                14     2.802933      4.129235    -16.365028     17.109096   :       1.0000
shell      15 of total      15 pairs       1
                15     2.802933     -4.854523    -16.365028     17.298468   :       1.0000
center             site_B            number of pairs
   19 [O_18_2py]  17 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -0.209546     -0.362644      8.182514      8.193226   :       1.0000
shell       2 of total      14 pairs       1
                 2     7.570617      4.129235      8.182514     11.887740   :       1.0000
shell       3 of total      14 pairs       1
                 3    -0.209546      8.621114      8.182514     11.887853   :       1.0000
shell       4 of total      14 pairs       1
                 4     7.570617     -4.854523      8.182514     12.158708   :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.989708      4.129235      8.182514     12.158929   :       1.0000
shell       6 of total      14 pairs       1
                 6    -0.209546     -9.346402      8.182514     12.423876   :       1.0000
shell       7 of total      14 pairs       1
                 7    -7.989708     -4.854523      8.182514     12.423984   :       1.0000
shell       8 of total      14 pairs       1
                 8    -0.209546     -0.362644    -16.365028     16.370387   :       1.0000
shell       9 of total      14 pairs       1
                 9     7.570617     13.112993      8.182514     17.210995   :       1.0000
shell      10 of total      14 pairs       1
                10    15.350780     -0.362644      8.182514     17.399180   :       1.0000
shell      11 of total      14 pairs       1
                11    -7.989708     13.112993      8.182514     17.399412   :       1.0000
shell      12 of total      14 pairs       1
                12     7.570617    -13.838281      8.182514     17.769800   :       1.0000
shell      13 of total      14 pairs       1
                13   -15.769871     -0.362644      8.182514     17.770028   :       1.0000
shell      14 of total      14 pairs       1
                14    -7.989708    -13.838281      8.182514     17.952354   :       1.0000
center             site_B            number of pairs
   19 [O_18_2py]  18 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1    -2.593388     -4.491580      8.182514      9.687801   :       1.0000
shell       2 of total      15 pairs       1
                 2     5.186775      0.000299      8.182514      9.687940   :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.593388      4.492178      8.182514      9.688078   :       1.0000
shell       4 of total      15 pairs       1
                 4     5.186775     -8.983459      8.182514     13.212066   :       1.0000
shell       5 of total      15 pairs       1
                 5   -10.373550      0.000299      8.182514     13.212270   :       1.0000
shell       6 of total      15 pairs       1
                 6     5.186775      8.984057      8.182514     13.212474   :       1.0000
shell       7 of total      15 pairs       1
                 7    -2.593388    -13.475338      8.182514     15.976981   :       1.0000
shell       8 of total      15 pairs       1
                 8   -10.373550     -8.983459      8.182514     15.977065   :       1.0000
shell       9 of total      15 pairs       1
                 9    12.966938     -4.491580      8.182514     15.977149   :       1.0000
shell      10 of total      15 pairs       1
                10    12.966938      4.492178      8.182514     15.977318   :       1.0000
shell      11 of total      15 pairs       1
                11   -10.373550      8.984057      8.182514     15.977402   :       1.0000
shell      12 of total      15 pairs       1
                12    -2.593388     13.475936      8.182514     15.977486   :       1.0000
shell      13 of total      15 pairs       1
                13    -2.593388     -4.491580    -16.365028     17.167239   :       1.0000
shell      14 of total      15 pairs       1
                14     5.186775      0.000299    -16.365028     17.167317   :       1.0000
shell      15 of total      15 pairs       1
                15    -2.593388      4.492178    -16.365028     17.167396   :       1.0000
center             site_B            number of pairs
   19 [O_18_2py]  19 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1    -2.802674      1.376461      4.091257      5.146651   :       1.0000
shell       2 of total      14 pairs       1
                 2     4.977489     -3.115418      4.091257      7.156787   :       1.0000
shell       3 of total      14 pairs       1
                 3     4.977489      5.868340      4.091257      8.714998   :       1.0000
shell       4 of total      14 pairs       1
                 4    -2.802674     -7.607297      4.091257      9.080987   :       1.0000
shell       5 of total      14 pairs       1
                 5    -2.802674     10.360219      4.091257     11.485970   :       1.0000
shell       6 of total      14 pairs       1
                 6   -10.582837     -3.115418      4.091257     11.766080   :       1.0000
shell       7 of total      14 pairs       1
                 7   -10.582837      5.868340      4.091257     12.773889   :       1.0000
shell       8 of total      14 pairs       1
                 8    12.757651      1.376461      4.091257     13.468136   :       1.0000
shell       9 of total      14 pairs       1
                 9     4.977489    -12.099176      4.091257     13.707802   :       1.0000
shell      10 of total      14 pairs       1
                10    12.757651     -7.607297      4.091257     15.406720   :       1.0000
shell      11 of total      14 pairs       1
                11     4.977489     14.852098      4.091257     16.189460   :       1.0000
shell      12 of total      14 pairs       1
                12   -10.582837    -12.099176      4.091257     16.586888   :       1.0000
shell      13 of total      14 pairs       1
                13    12.757651     10.360219      4.091257     16.936062   :       1.0000
shell      14 of total      14 pairs       1
                14    -2.802674    -16.591055      4.091257     17.316364   :       1.0000
center             site_B            number of pairs
   19 [O_18_2py]  20 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209286     -3.115418      4.091257      5.146651   :       1.0000
shell       2 of total      14 pairs       1
                 2     0.209286      5.868340      4.091257      7.156787   :       1.0000
shell       3 of total      14 pairs       1
                 3    -7.570876      1.376461      4.091257      8.714998   :       1.0000
shell       4 of total      14 pairs       1
                 4     7.989449      1.376461      4.091257      9.080987   :       1.0000
shell       5 of total      14 pairs       1
                 5    -7.570876     -7.607297      4.091257     11.485970   :       1.0000
shell       6 of total      14 pairs       1
                 6     7.989449     -7.607297      4.091257     11.766080   :       1.0000
shell       7 of total      14 pairs       1
                 7     0.209286    -12.099176      4.091257     12.773889   :       1.0000
shell       8 of total      14 pairs       1
                 8    -7.570876     10.360219      4.091257     13.468136   :       1.0000
shell       9 of total      14 pairs       1
                 9     7.989449     10.360219      4.091257     13.707802   :       1.0000
shell      10 of total      14 pairs       1
                10     0.209286     14.852098      4.091257     15.406720   :       1.0000
shell      11 of total      14 pairs       1
                11   -15.351039     -3.115418      4.091257     16.189460   :       1.0000
shell      12 of total      14 pairs       1
                12    15.769612     -3.115418      4.091257     16.586888   :       1.0000
shell      13 of total      14 pairs       1
                13   -15.351039      5.868340      4.091257     16.936062   :       1.0000
shell      14 of total      14 pairs       1
                14    15.769612      5.868340      4.091257     17.316364   :       1.0000
center             site_B            number of pairs
   19 [O_18_2py]  21 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     2.593388      1.013967      4.091257      4.948957   :       1.0000
shell       2 of total      14 pairs       1
                 2    -5.186775     -3.477912      4.091257      7.465715   :       1.0000
shell       3 of total      14 pairs       1
                 3    -5.186775      5.505846      4.091257      8.599730   :       1.0000
shell       4 of total      14 pairs       1
                 4     2.593388     -7.969791      4.091257      9.326393   :       1.0000
shell       5 of total      14 pairs       1
                 5     2.593388      9.997725      4.091257     11.109390   :       1.0000
shell       6 of total      14 pairs       1
                 6    10.373550     -3.477912      4.091257     11.680959   :       1.0000
shell       7 of total      14 pairs       1
                 7    10.373550      5.505846      4.091257     12.436369   :       1.0000
shell       8 of total      14 pairs       1
                 8   -12.966938      1.013967      4.091257     13.634808   :       1.0000
shell       9 of total      14 pairs       1
                 9    -5.186775    -12.461670      4.091257     14.104405   :       1.0000
shell      10 of total      14 pairs       1
                10   -12.966938     -7.969791      4.091257     15.760629   :       1.0000
shell      11 of total      14 pairs       1
                11    -5.186775     14.489604      4.091257     15.924498   :       1.0000
shell      12 of total      14 pairs       1
                12    10.373550    -12.461670      4.091257     16.722504   :       1.0000
shell      13 of total      14 pairs       1
                13   -12.966938      9.997725      4.091257     16.877036   :       1.0000
shell      14 of total      14 pairs       1
                14     2.593388    -16.953549      4.091257     17.631984   :       1.0000
center             site_B            number of pairs
   19 [O_18_2py]  22 O            14
               no        px            py            pz           |p|               weight
max shells:      14
shell       1 of total      14 pairs       1
                 1     0.209805     -0.362794     -8.182514      8.193240   :       1.0000
shell       2 of total      14 pairs       1
                 2    -7.570358      4.129085     -8.182514     11.887523   :       1.0000
shell       3 of total      14 pairs       1
                 3     0.209805      8.620964     -8.182514     11.887749   :       1.0000
shell       4 of total      14 pairs       1
                 4    -7.570358     -4.854673     -8.182514     12.158606   :       1.0000
shell       5 of total      14 pairs       1
                 5     7.989968      4.129085     -8.182514     12.159049   :       1.0000
shell       6 of total      14 pairs       1
                 6     0.209805     -9.346552     -8.182514     12.423993   :       1.0000
shell       7 of total      14 pairs       1
                 7     7.989968     -4.854673     -8.182514     12.424209   :       1.0000
shell       8 of total      14 pairs       1
                 8     0.209805     -0.362794     16.365028     16.370394   :       1.0000
shell       9 of total      14 pairs       1
                 9    -7.570358     13.112843     -8.182514     17.210767   :       1.0000
shell      10 of total      14 pairs       1
                10   -15.350520     -0.362794     -8.182514     17.398955   :       1.0000
shell      11 of total      14 pairs       1
                11     7.989968     13.112843     -8.182514     17.399419   :       1.0000
shell      12 of total      14 pairs       1
                12    -7.570358    -13.838431     -8.182514     17.769807   :       1.0000
shell      13 of total      14 pairs       1
                13    15.770130     -0.362794     -8.182514     17.770261   :       1.0000
shell      14 of total      14 pairs       1
                14     7.989968    -13.838431     -8.182514     17.952585   :       1.0000
center             site_B            number of pairs
   19 [O_18_2py]  23 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     4.976970     -0.362794     -8.182514      9.584122   :       1.0000
shell       2 of total      15 pairs       1
                 2    -2.803193      4.129085     -8.182514      9.584402   :       1.0000
shell       3 of total      15 pairs       1
                 3    -2.803193     -4.854673     -8.182514      9.918633   :       1.0000
shell       4 of total      15 pairs       1
                 4     4.976970      8.620964     -8.182514     12.885837   :       1.0000
shell       5 of total      15 pairs       1
                 5     4.976970     -9.346552     -8.182514     13.382145   :       1.0000
shell       6 of total      15 pairs       1
                 6   -10.583355     -0.362794     -8.182514     13.382547   :       1.0000
shell       7 of total      15 pairs       1
                 7    12.757133      4.129085     -8.182514     15.708193   :       1.0000
shell       8 of total      15 pairs       1
                 8    -2.803193     13.112843     -8.182514     15.708535   :       1.0000
shell       9 of total      15 pairs       1
                 9    12.757133     -4.854673     -8.182514     15.914328   :       1.0000
shell      10 of total      15 pairs       1
                10   -10.583355      8.620964     -8.182514     15.914835   :       1.0000
shell      11 of total      15 pairs       1
                11    -2.803193    -13.838431     -8.182514     16.319118   :       1.0000
shell      12 of total      15 pairs       1
                12   -10.583355     -9.346552     -8.182514     16.319283   :       1.0000
shell      13 of total      15 pairs       1
                13     4.976970     -0.362794     16.365028     17.108945   :       1.0000
shell      14 of total      15 pairs       1
                14    -2.803193      4.129085     16.365028     17.109102   :       1.0000
shell      15 of total      15 pairs       1
                15    -2.803193     -4.854673     16.365028     17.298552   :       1.0000
center             site_B            number of pairs
   19 [O_18_2py]  24 O            15
               no        px            py            pz           |p|               weight
max shells:      15
shell       1 of total      15 pairs       1
                 1     2.593388     -4.491280     -8.182514      9.687662   :       1.0000
shell       2 of total      15 pairs       1
                 2    -5.186775      0.000599     -8.182514      9.687940   :       1.0000
shell       3 of total      15 pairs       1
                 3     2.593388      4.492478     -8.182514      9.688217   :       1.0000
shell       4 of total      15 pairs       1
                 4    -5.186775     -8.983159     -8.182514     13.211863   :       1.0000
shell       5 of total      15 pairs       1
                 5    10.373550      0.000599     -8.182514     13.212270   :       1.0000
shell       6 of total      15 pairs       1
                 6    -5.186775      8.984357     -8.182514     13.212677   :       1.0000
shell       7 of total      15 pairs       1
                 7     2.593388    -13.475038     -8.182514     15.976728   :       1.0000
shell       8 of total      15 pairs       1
                 8    10.373550     -8.983159     -8.182514     15.976897   :       1.0000
shell       9 of total      15 pairs       1
                 9   -12.966938     -4.491280     -8.182514     15.977065   :       1.0000
shell      10 of total      15 pairs       1
                10   -12.966938      4.492478     -8.182514     15.977402   :       1.0000
shell      11 of total      15 pairs       1
                11    10.373550      8.984357     -8.182514     15.977570   :       1.0000
shell      12 of total      15 pairs       1
                12     2.593388     13.476236     -8.182514     15.977739   :       1.0000
shell      13 of total      15 pairs       1
                13     2.593388     -4.491280     16.365028     17.167161   :       1.0000
shell      14 of total      15 pairs       1
                14    -5.186775      0.000599     16.365028     17.167317   :       1.0000
shell      15 of total      15 pairs       1
                15     2.593388      4.492478     16.365028     17.167474   :       1.0000
center             site_B            number of pairs
   19 [O_18_2py]  25 O            14
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       2
                 1     2.383582      1.376761    -12.273771     12.578648   :       1.0000
                 2     2.383582      1.376761     12.273771     12.578648   :       1.0000
shell       2 of total       7 pairs       2
                 3    -5.396580     -3.115118    -12.273771     13.764901   :       1.0000
                 4    -5.396580     -3.115118     12.273771     13.764901   :       1.0000
shell       3 of total       7 pairs       2
                 5     2.383582     -7.606997    -12.273771     14.635345   :       1.0000
                 6     2.383582     -7.606997     12.273771     14.635345   :       1.0000
shell       4 of total       7 pairs       2
                 7    -5.396580      5.868640    -12.273771     14.635897   :       1.0000
                 8    -5.396580      5.868640     12.273771     14.635897   :       1.0000
shell       5 of total       7 pairs       2
                 9    10.163745     -3.115118    -12.273771     16.237338   :       1.0000
                10    10.163745     -3.115118     12.273771     16.237338   :       1.0000
shell       6 of total       7 pairs       2
                11     2.383582     10.360519    -12.273771     16.237835   :       1.0000
                12     2.383582     10.360519     12.273771     16.237835   :       1.0000
shell       7 of total       7 pairs       2
                13    10.163745      5.868640    -12.273771     16.981994   :       1.0000
                14    10.163745      5.868640     12.273771     16.981994   :       1.0000
center             site_B            number of pairs
   19 [O_18_2py]  26 O            14
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       2
                 1    -2.383582      1.376761    -12.273771     12.578648   :       1.0000
                 2    -2.383582      1.376761     12.273771     12.578648   :       1.0000
shell       2 of total       7 pairs       2
                 3     5.396580     -3.115118    -12.273771     13.764901   :       1.0000
                 4     5.396580     -3.115118     12.273771     13.764901   :       1.0000
shell       3 of total       7 pairs       2
                 5    -2.383582     -7.606997    -12.273771     14.635345   :       1.0000
                 6    -2.383582     -7.606997     12.273771     14.635345   :       1.0000
shell       4 of total       7 pairs       2
                 7     5.396580      5.868640    -12.273771     14.635897   :       1.0000
                 8     5.396580      5.868640     12.273771     14.635897   :       1.0000
shell       5 of total       7 pairs       2
                 9   -10.163745     -3.115118    -12.273771     16.237338   :       1.0000
                10   -10.163745     -3.115118     12.273771     16.237338   :       1.0000
shell       6 of total       7 pairs       2
                11    -2.383582     10.360519    -12.273771     16.237835   :       1.0000
                12    -2.383582     10.360519     12.273771     16.237835   :       1.0000
shell       7 of total       7 pairs       2
                13   -10.163745      5.868640    -12.273771     16.981994   :       1.0000
                14   -10.163745      5.868640     12.273771     16.981994   :       1.0000
center             site_B            number of pairs
   19 [O_18_2py]  27 O            18
               no        px            py            pz           |p|               weight
max shells:       6
shell       1 of total       6 pairs       2
                 1     0.000000     -3.478511    -12.273771     12.757174   :       1.0000
                 2     0.000000     -3.478511     12.273771     12.757174   :       1.0000
shell       2 of total       6 pairs       2
                 3     0.000000      5.505247    -12.273771     13.451885   :       1.0000
                 4     0.000000      5.505247     12.273771     13.451885   :       1.0000
shell       3 of total       6 pairs       4
                 5    -7.780163      1.013368    -12.273771     14.567200   :       1.0000
                 6    -7.780163      1.013368     12.273771     14.567200   :       1.0000
                 7     7.780163      1.013368    -12.273771     14.567200   :       1.0000
                 8     7.780163      1.013368     12.273771     14.567200   :       1.0000
shell       4 of total       6 pairs       4
                 9    -7.780163     -7.970390    -12.273771     16.574182   :       1.0000
                10    -7.780163     -7.970390     12.273771     16.574182   :       1.0000
                11     7.780163     -7.970390    -12.273771     16.574182   :       1.0000
                12     7.780163     -7.970390     12.273771     16.574182   :       1.0000
shell       5 of total       6 pairs       2
                13     0.000000    -12.462269    -12.273771     17.491530   :       1.0000
                14     0.000000    -12.462269     12.273771     17.491530   :       1.0000
shell       6 of total       6 pairs       4
                15    -7.780163      9.997126    -12.273771     17.638563   :       1.0000
                16    -7.780163      9.997126     12.273771     17.638563   :       1.0000
                17     7.780163      9.997126    -12.273771     17.638563   :       1.0000
                18     7.780163      9.997126     12.273771     17.638563   :       1.0000
center             site_B            number of pairs
   19 [O_18_2py]  28 O            12
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       1
                 1    -2.384101      4.129384      0.000000      4.768202   :       1.0000
shell       2 of total       7 pairs       2
                 2    -2.384101     -4.854374      0.000000      5.408224   :       1.0000
                 3     5.396061     -0.362495      0.000000      5.408224   :       1.0000
shell       3 of total       7 pairs       2
                 4   -10.164264     -0.362495      0.000000     10.170726   :       1.0000
                 5     5.396061      8.621263      0.000000     10.170726   :       1.0000
shell       4 of total       7 pairs       1
                 6     5.396061     -9.346253      0.000000     10.792123   :       1.0000
shell       5 of total       7 pairs       2
                 7   -10.164264      8.621263      0.000000     13.328107   :       1.0000
                 8    -2.384101     13.113142      0.000000     13.328107   :       1.0000
shell       6 of total       7 pairs       2
                 9   -10.164264     -9.346253      0.000000     13.808139   :       1.0000
                10    13.176224      4.129384      0.000000     13.808139   :       1.0000
shell       7 of total       7 pairs       2
                11    -2.384101    -13.838132      0.000000     14.042002   :       1.0000
                12    13.176224     -4.854374      0.000000     14.042002   :       1.0000
center             site_B            number of pairs
   19 [O_18_2py]  29 O            12
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     2.384101      4.129384      0.000000      4.768202   :       1.0000
shell       2 of total       7 pairs       2
                 2    -5.396061     -0.362495      0.000000      5.408224   :       1.0000
                 3     2.384101     -4.854374      0.000000      5.408224   :       1.0000
shell       3 of total       7 pairs       2
                 4    -5.396061      8.621263      0.000000     10.170726   :       1.0000
                 5    10.164264     -0.362495      0.000000     10.170726   :       1.0000
shell       4 of total       7 pairs       1
                 6    -5.396061     -9.346253      0.000000     10.792123   :       1.0000
shell       5 of total       7 pairs       2
                 7     2.384101     13.113142      0.000000     13.328107   :       1.0000
                 8    10.164264      8.621263      0.000000     13.328107   :       1.0000
shell       6 of total       7 pairs       2
                 9   -13.176224      4.129384      0.000000     13.808139   :       1.0000
                10    10.164264     -9.346253      0.000000     13.808139   :       1.0000
shell       7 of total       7 pairs       2
                11   -13.176224     -4.854374      0.000000     14.042002   :       1.0000
                12     2.384101    -13.838132      0.000000     14.042002   :       1.0000
center             site_B            number of pairs
   19 [O_18_2py]  30 O            19
               no        px            py            pz           |p|               weight
max shells:       4
shell       1 of total       4 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :       1.0000
shell       2 of total       4 pairs       6
                 2    -7.780163     -4.491879      0.000000      8.983758   :       1.0000
                 3    -7.780163      4.491879      0.000000      8.983758   :       1.0000
                 4     0.000000     -8.983758      0.000000      8.983758   :       1.0000
                 5     0.000000      8.983758      0.000000      8.983758   :       1.0000
                 6     7.780163     -4.491879      0.000000      8.983758   :       1.0000
                 7     7.780163      4.491879      0.000000      8.983758   :       1.0000
shell       3 of total       4 pairs       6
                 8   -15.560325     -0.000000      0.000000     15.560325   :       1.0000
                 9    -7.780163    -13.475637      0.000000     15.560325   :       1.0000
                10    -7.780163     13.475637      0.000000     15.560325   :       1.0000
                11     7.780163    -13.475637      0.000000     15.560325   :       1.0000
                12     7.780163     13.475637      0.000000     15.560325   :       1.0000
                13    15.560325      0.000000      0.000000     15.560325   :       1.0000
shell       4 of total       4 pairs       6
                14   -15.560325     -8.983758      0.000000     17.967516   :       1.0000
                15   -15.560325      8.983758      0.000000     17.967516   :       1.0000
                16     0.000000    -17.967516      0.000000     17.967516   :       1.0000
                17     0.000000     17.967516      0.000000     17.967516   :       1.0000
                18    15.560325     -8.983758      0.000000     17.967516   :       1.0000
                19    15.560325      8.983758      0.000000     17.967516   :       1.0000
