
 Pairs from center to site

center             site_B            number of pairs
    1 [U 5f-3]   1 U            87
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :       1.0000
shell       2 of total       7 pairs      12
                 2    -5.166700     -5.166700      0.000000      7.306817   :       1.0000
                 3    -5.166700      0.000000     -5.166700      7.306817   :       1.0000
                 4    -5.166700      0.000000      5.166700      7.306817   :       1.0000
                 5    -5.166700      5.166700      0.000000      7.306817   :       1.0000
                 6     0.000000     -5.166700     -5.166700      7.306817   :       1.0000
                 7     0.000000     -5.166700      5.166700      7.306817   :       1.0000
                 8     0.000000      5.166700     -5.166700      7.306817   :       1.0000
                 9     0.000000      5.166700      5.166700      7.306817   :       1.0000
                10     5.166700     -5.166700      0.000000      7.306817   :       1.0000
                11     5.166700      0.000000     -5.166700      7.306817   :       1.0000
                12     5.166700      0.000000      5.166700      7.306817   :       1.0000
                13     5.166700      5.166700      0.000000      7.306817   :       1.0000
shell       3 of total       7 pairs       6
                14   -10.333400      0.000000      0.000000     10.333400   :       1.0000
                15     0.000000    -10.333400      0.000000     10.333400   :       1.0000
                16     0.000000      0.000000    -10.333400     10.333400   :       1.0000
                17     0.000000      0.000000     10.333400     10.333400   :       1.0000
                18     0.000000     10.333400      0.000000     10.333400   :       1.0000
                19    10.333400      0.000000      0.000000     10.333400   :       1.0000
shell       4 of total       7 pairs      24
                20   -10.333400     -5.166700     -5.166700     12.655779   :       1.0000
                21   -10.333400     -5.166700      5.166700     12.655779   :       1.0000
                22   -10.333400      5.166700     -5.166700     12.655779   :       1.0000
                23   -10.333400      5.166700      5.166700     12.655779   :       1.0000
                24    -5.166700    -10.333400     -5.166700     12.655779   :       1.0000
                25    -5.166700    -10.333400      5.166700     12.655779   :       1.0000
                26    -5.166700     -5.166700    -10.333400     12.655779   :       1.0000
                27    -5.166700     -5.166700     10.333400     12.655779   :       1.0000
                28    -5.166700      5.166700    -10.333400     12.655779   :       1.0000
                29    -5.166700      5.166700     10.333400     12.655779   :       1.0000
                30    -5.166700     10.333400     -5.166700     12.655779   :       1.0000
                31    -5.166700     10.333400      5.166700     12.655779   :       1.0000
                32     5.166700    -10.333400     -5.166700     12.655779   :       1.0000
                33     5.166700    -10.333400      5.166700     12.655779   :       1.0000
                34     5.166700     -5.166700    -10.333400     12.655779   :       1.0000
                35     5.166700     -5.166700     10.333400     12.655779   :       1.0000
                36     5.166700      5.166700    -10.333400     12.655779   :       1.0000
                37     5.166700      5.166700     10.333400     12.655779   :       1.0000
                38     5.166700     10.333400     -5.166700     12.655779   :       1.0000
                39     5.166700     10.333400      5.166700     12.655779   :       1.0000
                40    10.333400     -5.166700     -5.166700     12.655779   :       1.0000
                41    10.333400     -5.166700      5.166700     12.655779   :       1.0000
                42    10.333400      5.166700     -5.166700     12.655779   :       1.0000
                43    10.333400      5.166700      5.166700     12.655779   :       1.0000
shell       5 of total       7 pairs      12
                44   -10.333400    -10.333400      0.000000     14.613635   :       1.0000
                45   -10.333400      0.000000    -10.333400     14.613635   :       1.0000
                46   -10.333400      0.000000     10.333400     14.613635   :       1.0000
                47   -10.333400     10.333400      0.000000     14.613635   :       1.0000
                48     0.000000    -10.333400    -10.333400     14.613635   :       1.0000
                49     0.000000    -10.333400     10.333400     14.613635   :       1.0000
                50     0.000000     10.333400    -10.333400     14.613635   :       1.0000
                51     0.000000     10.333400     10.333400     14.613635   :       1.0000
                52    10.333400    -10.333400      0.000000     14.613635   :       1.0000
                53    10.333400      0.000000    -10.333400     14.613635   :       1.0000
                54    10.333400      0.000000     10.333400     14.613635   :       1.0000
                55    10.333400     10.333400      0.000000     14.613635   :       1.0000
shell       6 of total       7 pairs      24
                56   -15.500101     -5.166700      0.000000     16.338541   :       1.0000
                57   -15.500101      0.000000     -5.166700     16.338541   :       1.0000
                58   -15.500101      0.000000      5.166700     16.338541   :       1.0000
                59   -15.500101      5.166700      0.000000     16.338541   :       1.0000
                60    -5.166700    -15.500101      0.000000     16.338541   :       1.0000
                61    -5.166700      0.000000    -15.500101     16.338541   :       1.0000
                62    -5.166700      0.000000     15.500101     16.338541   :       1.0000
                63    -5.166700     15.500101      0.000000     16.338541   :       1.0000
                64     0.000000    -15.500101     -5.166700     16.338541   :       1.0000
                65     0.000000    -15.500101      5.166700     16.338541   :       1.0000
                66     0.000000     -5.166700    -15.500101     16.338541   :       1.0000
                67     0.000000     -5.166700     15.500101     16.338541   :       1.0000
                68     0.000000      5.166700    -15.500101     16.338541   :       1.0000
                69     0.000000      5.166700     15.500101     16.338541   :       1.0000
                70     0.000000     15.500101     -5.166700     16.338541   :       1.0000
                71     0.000000     15.500101      5.166700     16.338541   :       1.0000
                72     5.166700    -15.500101      0.000000     16.338541   :       1.0000
                73     5.166700      0.000000    -15.500101     16.338541   :       1.0000
                74     5.166700      0.000000     15.500101     16.338541   :       1.0000
                75     5.166700     15.500101      0.000000     16.338541   :       1.0000
                76    15.500101     -5.166700      0.000000     16.338541   :       1.0000
                77    15.500101      0.000000     -5.166700     16.338541   :       1.0000
                78    15.500101      0.000000      5.166700     16.338541   :       1.0000
                79    15.500101      5.166700      0.000000     16.338541   :       1.0000
shell       7 of total       7 pairs       8
                80   -10.333400    -10.333400    -10.333400     17.897975   :       1.0000
                81   -10.333400    -10.333400     10.333400     17.897975   :       1.0000
                82   -10.333400     10.333400    -10.333400     17.897975   :       1.0000
                83   -10.333400     10.333400     10.333400     17.897975   :       1.0000
                84    10.333400    -10.333400    -10.333400     17.897975   :       1.0000
                85    10.333400    -10.333400     10.333400     17.897975   :       1.0000
                86    10.333400     10.333400    -10.333400     17.897975   :       1.0000
                87    10.333400     10.333400     10.333400     17.897975   :       1.0000
center             site_B            number of pairs
    1 [U 5f-3]   2 O            80
               no        px            py            pz           |p|               weight
max shells:       6
shell       1 of total       6 pairs       4
                 1    -2.583350     -2.583350      2.583350      4.474494   :       1.0000
                 2    -2.583350      2.583350     -2.583350      4.474494   :       1.0000
                 3     2.583350     -2.583350     -2.583350      4.474494   :       1.0000
                 4     2.583350      2.583350      2.583350      4.474494   :       1.0000
shell       2 of total       6 pairs      12
                 5    -7.750050     -2.583350     -2.583350      8.568003   :       1.0000
                 6    -7.750050      2.583350      2.583350      8.568003   :       1.0000
                 7    -2.583350     -7.750050     -2.583350      8.568003   :       1.0000
                 8    -2.583350     -2.583350     -7.750050      8.568003   :       1.0000
                 9    -2.583350      2.583350      7.750050      8.568003   :       1.0000
                10    -2.583350      7.750050      2.583350      8.568003   :       1.0000
                11     2.583350     -7.750050      2.583350      8.568003   :       1.0000
                12     2.583350     -2.583350      7.750050      8.568003   :       1.0000
                13     2.583350      2.583350     -7.750050      8.568003   :       1.0000
                14     2.583350      7.750050     -2.583350      8.568003   :       1.0000
                15     7.750050     -2.583350      2.583350      8.568003   :       1.0000
                16     7.750050      2.583350     -2.583350      8.568003   :       1.0000
shell       3 of total       6 pairs      12
                17    -7.750050     -7.750050      2.583350     11.260562   :       1.0000
                18    -7.750050     -2.583350      7.750050     11.260562   :       1.0000
                19    -7.750050      2.583350     -7.750050     11.260562   :       1.0000
                20    -7.750050      7.750050     -2.583350     11.260562   :       1.0000
                21    -2.583350     -7.750050      7.750050     11.260562   :       1.0000
                22    -2.583350      7.750050     -7.750050     11.260562   :       1.0000
                23     2.583350     -7.750050     -7.750050     11.260562   :       1.0000
                24     2.583350      7.750050      7.750050     11.260562   :       1.0000
                25     7.750050     -7.750050     -2.583350     11.260562   :       1.0000
                26     7.750050     -2.583350     -7.750050     11.260562   :       1.0000
                27     7.750050      2.583350      7.750050     11.260562   :       1.0000
                28     7.750050      7.750050      2.583350     11.260562   :       1.0000
shell       4 of total       6 pairs      16
                29   -12.916750     -2.583350      2.583350     13.423481   :       1.0000
                30   -12.916750      2.583350     -2.583350     13.423481   :       1.0000
                31    -7.750050     -7.750050     -7.750050     13.423481   :       1.0000
                32    -7.750050      7.750050      7.750050     13.423481   :       1.0000
                33    -2.583350    -12.916750      2.583350     13.423481   :       1.0000
                34    -2.583350     -2.583350     12.916750     13.423481   :       1.0000
                35    -2.583350      2.583350    -12.916750     13.423481   :       1.0000
                36    -2.583350     12.916750     -2.583350     13.423481   :       1.0000
                37     2.583350    -12.916750     -2.583350     13.423481   :       1.0000
                38     2.583350     -2.583350    -12.916750     13.423481   :       1.0000
                39     2.583350      2.583350     12.916750     13.423481   :       1.0000
                40     2.583350     12.916750      2.583350     13.423481   :       1.0000
                41     7.750050     -7.750050      7.750050     13.423481   :       1.0000
                42     7.750050      7.750050     -7.750050     13.423481   :       1.0000
                43    12.916750     -2.583350     -2.583350     13.423481   :       1.0000
                44    12.916750      2.583350      2.583350     13.423481   :       1.0000
shell       5 of total       6 pairs      24
                45   -12.916750     -7.750050     -2.583350     15.283305   :       1.0000
                46   -12.916750     -2.583350     -7.750050     15.283305   :       1.0000
                47   -12.916750      2.583350      7.750050     15.283305   :       1.0000
                48   -12.916750      7.750050      2.583350     15.283305   :       1.0000
                49    -7.750050    -12.916750     -2.583350     15.283305   :       1.0000
                50    -7.750050     -2.583350    -12.916750     15.283305   :       1.0000
                51    -7.750050      2.583350     12.916750     15.283305   :       1.0000
                52    -7.750050     12.916750      2.583350     15.283305   :       1.0000
                53    -2.583350    -12.916750     -7.750050     15.283305   :       1.0000
                54    -2.583350     -7.750050    -12.916750     15.283305   :       1.0000
                55    -2.583350      7.750050     12.916750     15.283305   :       1.0000
                56    -2.583350     12.916750      7.750050     15.283305   :       1.0000
                57     2.583350    -12.916750      7.750050     15.283305   :       1.0000
                58     2.583350     -7.750050     12.916750     15.283305   :       1.0000
                59     2.583350      7.750050    -12.916750     15.283305   :       1.0000
                60     2.583350     12.916750     -7.750050     15.283305   :       1.0000
                61     7.750050    -12.916750      2.583350     15.283305   :       1.0000
                62     7.750050     -2.583350     12.916750     15.283305   :       1.0000
                63     7.750050      2.583350    -12.916750     15.283305   :       1.0000
                64     7.750050     12.916750     -2.583350     15.283305   :       1.0000
                65    12.916750     -7.750050      2.583350     15.283305   :       1.0000
                66    12.916750     -2.583350      7.750050     15.283305   :       1.0000
                67    12.916750      2.583350     -7.750050     15.283305   :       1.0000
                68    12.916750      7.750050     -2.583350     15.283305   :       1.0000
shell       6 of total       6 pairs      12
                69   -12.916750     -7.750050      7.750050     16.940159   :       1.0000
                70   -12.916750      7.750050     -7.750050     16.940159   :       1.0000
                71    -7.750050    -12.916750      7.750050     16.940159   :       1.0000
                72    -7.750050     -7.750050     12.916750     16.940159   :       1.0000
                73    -7.750050      7.750050    -12.916750     16.940159   :       1.0000
                74    -7.750050     12.916750     -7.750050     16.940159   :       1.0000
                75     7.750050    -12.916750     -7.750050     16.940159   :       1.0000
                76     7.750050     -7.750050    -12.916750     16.940159   :       1.0000
                77     7.750050      7.750050     12.916750     16.940159   :       1.0000
                78     7.750050     12.916750      7.750050     16.940159   :       1.0000
                79    12.916750     -7.750050     -7.750050     16.940159   :       1.0000
                80    12.916750      7.750050      7.750050     16.940159   :       1.0000
center             site_B            number of pairs
    1 [U 5f-3]   3 O            80
               no        px            py            pz           |p|               weight
max shells:       6
shell       1 of total       6 pairs       4
                 1    -2.583350     -2.583350     -2.583350      4.474494   :       1.0000
                 2    -2.583350      2.583350      2.583350      4.474494   :       1.0000
                 3     2.583350     -2.583350      2.583350      4.474494   :       1.0000
                 4     2.583350      2.583350     -2.583350      4.474494   :       1.0000
shell       2 of total       6 pairs      12
                 5    -7.750050     -2.583350      2.583350      8.568003   :       1.0000
                 6    -7.750050      2.583350     -2.583350      8.568003   :       1.0000
                 7    -2.583350     -7.750050      2.583350      8.568003   :       1.0000
                 8    -2.583350     -2.583350      7.750050      8.568003   :       1.0000
                 9    -2.583350      2.583350     -7.750050      8.568003   :       1.0000
                10    -2.583350      7.750050     -2.583350      8.568003   :       1.0000
                11     2.583350     -7.750050     -2.583350      8.568003   :       1.0000
                12     2.583350     -2.583350     -7.750050      8.568003   :       1.0000
                13     2.583350      2.583350      7.750050      8.568003   :       1.0000
                14     2.583350      7.750050      2.583350      8.568003   :       1.0000
                15     7.750050     -2.583350     -2.583350      8.568003   :       1.0000
                16     7.750050      2.583350      2.583350      8.568003   :       1.0000
shell       3 of total       6 pairs      12
                17    -7.750050     -7.750050     -2.583350     11.260562   :       1.0000
                18    -7.750050     -2.583350     -7.750050     11.260562   :       1.0000
                19    -7.750050      2.583350      7.750050     11.260562   :       1.0000
                20    -7.750050      7.750050      2.583350     11.260562   :       1.0000
                21    -2.583350     -7.750050     -7.750050     11.260562   :       1.0000
                22    -2.583350      7.750050      7.750050     11.260562   :       1.0000
                23     2.583350     -7.750050      7.750050     11.260562   :       1.0000
                24     2.583350      7.750050     -7.750050     11.260562   :       1.0000
                25     7.750050     -7.750050      2.583350     11.260562   :       1.0000
                26     7.750050     -2.583350      7.750050     11.260562   :       1.0000
                27     7.750050      2.583350     -7.750050     11.260562   :       1.0000
                28     7.750050      7.750050     -2.583350     11.260562   :       1.0000
shell       4 of total       6 pairs      16
                29   -12.916750     -2.583350     -2.583350     13.423481   :       1.0000
                30   -12.916750      2.583350      2.583350     13.423481   :       1.0000
                31    -7.750050     -7.750050      7.750050     13.423481   :       1.0000
                32    -7.750050      7.750050     -7.750050     13.423481   :       1.0000
                33    -2.583350    -12.916750     -2.583350     13.423481   :       1.0000
                34    -2.583350     -2.583350    -12.916750     13.423481   :       1.0000
                35    -2.583350      2.583350     12.916750     13.423481   :       1.0000
                36    -2.583350     12.916750      2.583350     13.423481   :       1.0000
                37     2.583350    -12.916750      2.583350     13.423481   :       1.0000
                38     2.583350     -2.583350     12.916750     13.423481   :       1.0000
                39     2.583350      2.583350    -12.916750     13.423481   :       1.0000
                40     2.583350     12.916750     -2.583350     13.423481   :       1.0000
                41     7.750050     -7.750050     -7.750050     13.423481   :       1.0000
                42     7.750050      7.750050      7.750050     13.423481   :       1.0000
                43    12.916750     -2.583350      2.583350     13.423481   :       1.0000
                44    12.916750      2.583350     -2.583350     13.423481   :       1.0000
shell       5 of total       6 pairs      24
                45   -12.916750     -7.750050      2.583350     15.283305   :       1.0000
                46   -12.916750     -2.583350      7.750050     15.283305   :       1.0000
                47   -12.916750      2.583350     -7.750050     15.283305   :       1.0000
                48   -12.916750      7.750050     -2.583350     15.283305   :       1.0000
                49    -7.750050    -12.916750      2.583350     15.283305   :       1.0000
                50    -7.750050     -2.583350     12.916750     15.283305   :       1.0000
                51    -7.750050      2.583350    -12.916750     15.283305   :       1.0000
                52    -7.750050     12.916750     -2.583350     15.283305   :       1.0000
                53    -2.583350    -12.916750      7.750050     15.283305   :       1.0000
                54    -2.583350     -7.750050     12.916750     15.283305   :       1.0000
                55    -2.583350      7.750050    -12.916750     15.283305   :       1.0000
                56    -2.583350     12.916750     -7.750050     15.283305   :       1.0000
                57     2.583350    -12.916750     -7.750050     15.283305   :       1.0000
                58     2.583350     -7.750050    -12.916750     15.283305   :       1.0000
                59     2.583350      7.750050     12.916750     15.283305   :       1.0000
                60     2.583350     12.916750      7.750050     15.283305   :       1.0000
                61     7.750050    -12.916750     -2.583350     15.283305   :       1.0000
                62     7.750050     -2.583350    -12.916750     15.283305   :       1.0000
                63     7.750050      2.583350     12.916750     15.283305   :       1.0000
                64     7.750050     12.916750      2.583350     15.283305   :       1.0000
                65    12.916750     -7.750050     -2.583350     15.283305   :       1.0000
                66    12.916750     -2.583350     -7.750050     15.283305   :       1.0000
                67    12.916750      2.583350      7.750050     15.283305   :       1.0000
                68    12.916750      7.750050      2.583350     15.283305   :       1.0000
shell       6 of total       6 pairs      12
                69   -12.916750     -7.750050     -7.750050     16.940159   :       1.0000
                70   -12.916750      7.750050      7.750050     16.940159   :       1.0000
                71    -7.750050    -12.916750     -7.750050     16.940159   :       1.0000
                72    -7.750050     -7.750050    -12.916750     16.940159   :       1.0000
                73    -7.750050      7.750050     12.916750     16.940159   :       1.0000
                74    -7.750050     12.916750      7.750050     16.940159   :       1.0000
                75     7.750050    -12.916750      7.750050     16.940159   :       1.0000
                76     7.750050     -7.750050     12.916750     16.940159   :       1.0000
                77     7.750050      7.750050    -12.916750     16.940159   :       1.0000
                78     7.750050     12.916750     -7.750050     16.940159   :       1.0000
                79    12.916750     -7.750050      7.750050     16.940159   :       1.0000
                80    12.916750      7.750050     -7.750050     16.940159   :       1.0000
center             site_B            number of pairs
    2 [O 2py]   1 U            80
               no        px            py            pz           |p|               weight
max shells:       6
shell       1 of total       6 pairs       4
                 1    -2.583350     -2.583350     -2.583350      4.474494   :       1.0000
                 2    -2.583350      2.583350      2.583350      4.474494   :       1.0000
                 3     2.583350     -2.583350      2.583350      4.474494   :       1.0000
                 4     2.583350      2.583350     -2.583350      4.474494   :       1.0000
shell       2 of total       6 pairs      12
                 5    -7.750050     -2.583350      2.583350      8.568003   :       1.0000
                 6    -7.750050      2.583350     -2.583350      8.568003   :       1.0000
                 7    -2.583350     -7.750050      2.583350      8.568003   :       1.0000
                 8    -2.583350     -2.583350      7.750050      8.568003   :       1.0000
                 9    -2.583350      2.583350     -7.750050      8.568003   :       1.0000
                10    -2.583350      7.750050     -2.583350      8.568003   :       1.0000
                11     2.583350     -7.750050     -2.583350      8.568003   :       1.0000
                12     2.583350     -2.583350     -7.750050      8.568003   :       1.0000
                13     2.583350      2.583350      7.750050      8.568003   :       1.0000
                14     2.583350      7.750050      2.583350      8.568003   :       1.0000
                15     7.750050     -2.583350     -2.583350      8.568003   :       1.0000
                16     7.750050      2.583350      2.583350      8.568003   :       1.0000
shell       3 of total       6 pairs      12
                17    -7.750050     -7.750050     -2.583350     11.260562   :       1.0000
                18    -7.750050     -2.583350     -7.750050     11.260562   :       1.0000
                19    -7.750050      2.583350      7.750050     11.260562   :       1.0000
                20    -7.750050      7.750050      2.583350     11.260562   :       1.0000
                21    -2.583350     -7.750050     -7.750050     11.260562   :       1.0000
                22    -2.583350      7.750050      7.750050     11.260562   :       1.0000
                23     2.583350     -7.750050      7.750050     11.260562   :       1.0000
                24     2.583350      7.750050     -7.750050     11.260562   :       1.0000
                25     7.750050     -7.750050      2.583350     11.260562   :       1.0000
                26     7.750050     -2.583350      7.750050     11.260562   :       1.0000
                27     7.750050      2.583350     -7.750050     11.260562   :       1.0000
                28     7.750050      7.750050     -2.583350     11.260562   :       1.0000
shell       4 of total       6 pairs      16
                29   -12.916750     -2.583350     -2.583350     13.423481   :       1.0000
                30   -12.916750      2.583350      2.583350     13.423481   :       1.0000
                31    -7.750050     -7.750050      7.750050     13.423481   :       1.0000
                32    -7.750050      7.750050     -7.750050     13.423481   :       1.0000
                33    -2.583350    -12.916750     -2.583350     13.423481   :       1.0000
                34    -2.583350     -2.583350    -12.916750     13.423481   :       1.0000
                35    -2.583350      2.583350     12.916750     13.423481   :       1.0000
                36    -2.583350     12.916750      2.583350     13.423481   :       1.0000
                37     2.583350    -12.916750      2.583350     13.423481   :       1.0000
                38     2.583350     -2.583350     12.916750     13.423481   :       1.0000
                39     2.583350      2.583350    -12.916750     13.423481   :       1.0000
                40     2.583350     12.916750     -2.583350     13.423481   :       1.0000
                41     7.750050     -7.750050     -7.750050     13.423481   :       1.0000
                42     7.750050      7.750050      7.750050     13.423481   :       1.0000
                43    12.916750     -2.583350      2.583350     13.423481   :       1.0000
                44    12.916750      2.583350     -2.583350     13.423481   :       1.0000
shell       5 of total       6 pairs      24
                45   -12.916750     -7.750050      2.583350     15.283305   :       1.0000
                46   -12.916750     -2.583350      7.750050     15.283305   :       1.0000
                47   -12.916750      2.583350     -7.750050     15.283305   :       1.0000
                48   -12.916750      7.750050     -2.583350     15.283305   :       1.0000
                49    -7.750050    -12.916750      2.583350     15.283305   :       1.0000
                50    -7.750050     -2.583350     12.916750     15.283305   :       1.0000
                51    -7.750050      2.583350    -12.916750     15.283305   :       1.0000
                52    -7.750050     12.916750     -2.583350     15.283305   :       1.0000
                53    -2.583350    -12.916750      7.750050     15.283305   :       1.0000
                54    -2.583350     -7.750050     12.916750     15.283305   :       1.0000
                55    -2.583350      7.750050    -12.916750     15.283305   :       1.0000
                56    -2.583350     12.916750     -7.750050     15.283305   :       1.0000
                57     2.583350    -12.916750     -7.750050     15.283305   :       1.0000
                58     2.583350     -7.750050    -12.916750     15.283305   :       1.0000
                59     2.583350      7.750050     12.916750     15.283305   :       1.0000
                60     2.583350     12.916750      7.750050     15.283305   :       1.0000
                61     7.750050    -12.916750     -2.583350     15.283305   :       1.0000
                62     7.750050     -2.583350    -12.916750     15.283305   :       1.0000
                63     7.750050      2.583350     12.916750     15.283305   :       1.0000
                64     7.750050     12.916750      2.583350     15.283305   :       1.0000
                65    12.916750     -7.750050     -2.583350     15.283305   :       1.0000
                66    12.916750     -2.583350     -7.750050     15.283305   :       1.0000
                67    12.916750      2.583350      7.750050     15.283305   :       1.0000
                68    12.916750      7.750050      2.583350     15.283305   :       1.0000
shell       6 of total       6 pairs      12
                69   -12.916750     -7.750050     -7.750050     16.940159   :       1.0000
                70   -12.916750      7.750050      7.750050     16.940159   :       1.0000
                71    -7.750050    -12.916750     -7.750050     16.940159   :       1.0000
                72    -7.750050     -7.750050    -12.916750     16.940159   :       1.0000
                73    -7.750050      7.750050     12.916750     16.940159   :       1.0000
                74    -7.750050     12.916750      7.750050     16.940159   :       1.0000
                75     7.750050    -12.916750      7.750050     16.940159   :       1.0000
                76     7.750050     -7.750050     12.916750     16.940159   :       1.0000
                77     7.750050      7.750050    -12.916750     16.940159   :       1.0000
                78     7.750050     12.916750     -7.750050     16.940159   :       1.0000
                79    12.916750     -7.750050      7.750050     16.940159   :       1.0000
                80    12.916750      7.750050     -7.750050     16.940159   :       1.0000
center             site_B            number of pairs
    2 [O 2py]   2 O            87
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :       1.0000
shell       2 of total       7 pairs      12
                 2    -5.166700     -5.166700      0.000000      7.306817   :       1.0000
                 3    -5.166700      0.000000     -5.166700      7.306817   :       1.0000
                 4    -5.166700      0.000000      5.166700      7.306817   :       1.0000
                 5    -5.166700      5.166700      0.000000      7.306817   :       1.0000
                 6     0.000000     -5.166700     -5.166700      7.306817   :       1.0000
                 7     0.000000     -5.166700      5.166700      7.306817   :       1.0000
                 8     0.000000      5.166700     -5.166700      7.306817   :       1.0000
                 9     0.000000      5.166700      5.166700      7.306817   :       1.0000
                10     5.166700     -5.166700      0.000000      7.306817   :       1.0000
                11     5.166700      0.000000     -5.166700      7.306817   :       1.0000
                12     5.166700      0.000000      5.166700      7.306817   :       1.0000
                13     5.166700      5.166700      0.000000      7.306817   :       1.0000
shell       3 of total       7 pairs       6
                14   -10.333400      0.000000      0.000000     10.333400   :       1.0000
                15     0.000000    -10.333400      0.000000     10.333400   :       1.0000
                16     0.000000      0.000000    -10.333400     10.333400   :       1.0000
                17     0.000000      0.000000     10.333400     10.333400   :       1.0000
                18     0.000000     10.333400      0.000000     10.333400   :       1.0000
                19    10.333400      0.000000      0.000000     10.333400   :       1.0000
shell       4 of total       7 pairs      24
                20   -10.333400     -5.166700     -5.166700     12.655779   :       1.0000
                21   -10.333400     -5.166700      5.166700     12.655779   :       1.0000
                22   -10.333400      5.166700     -5.166700     12.655779   :       1.0000
                23   -10.333400      5.166700      5.166700     12.655779   :       1.0000
                24    -5.166700    -10.333400     -5.166700     12.655779   :       1.0000
                25    -5.166700    -10.333400      5.166700     12.655779   :       1.0000
                26    -5.166700     -5.166700    -10.333400     12.655779   :       1.0000
                27    -5.166700     -5.166700     10.333400     12.655779   :       1.0000
                28    -5.166700      5.166700    -10.333400     12.655779   :       1.0000
                29    -5.166700      5.166700     10.333400     12.655779   :       1.0000
                30    -5.166700     10.333400     -5.166700     12.655779   :       1.0000
                31    -5.166700     10.333400      5.166700     12.655779   :       1.0000
                32     5.166700    -10.333400     -5.166700     12.655779   :       1.0000
                33     5.166700    -10.333400      5.166700     12.655779   :       1.0000
                34     5.166700     -5.166700    -10.333400     12.655779   :       1.0000
                35     5.166700     -5.166700     10.333400     12.655779   :       1.0000
                36     5.166700      5.166700    -10.333400     12.655779   :       1.0000
                37     5.166700      5.166700     10.333400     12.655779   :       1.0000
                38     5.166700     10.333400     -5.166700     12.655779   :       1.0000
                39     5.166700     10.333400      5.166700     12.655779   :       1.0000
                40    10.333400     -5.166700     -5.166700     12.655779   :       1.0000
                41    10.333400     -5.166700      5.166700     12.655779   :       1.0000
                42    10.333400      5.166700     -5.166700     12.655779   :       1.0000
                43    10.333400      5.166700      5.166700     12.655779   :       1.0000
shell       5 of total       7 pairs      12
                44   -10.333400    -10.333400      0.000000     14.613635   :       1.0000
                45   -10.333400      0.000000    -10.333400     14.613635   :       1.0000
                46   -10.333400      0.000000     10.333400     14.613635   :       1.0000
                47   -10.333400     10.333400      0.000000     14.613635   :       1.0000
                48     0.000000    -10.333400    -10.333400     14.613635   :       1.0000
                49     0.000000    -10.333400     10.333400     14.613635   :       1.0000
                50     0.000000     10.333400    -10.333400     14.613635   :       1.0000
                51     0.000000     10.333400     10.333400     14.613635   :       1.0000
                52    10.333400    -10.333400      0.000000     14.613635   :       1.0000
                53    10.333400      0.000000    -10.333400     14.613635   :       1.0000
                54    10.333400      0.000000     10.333400     14.613635   :       1.0000
                55    10.333400     10.333400      0.000000     14.613635   :       1.0000
shell       6 of total       7 pairs      24
                56   -15.500101     -5.166700      0.000000     16.338541   :       1.0000
                57   -15.500101      0.000000     -5.166700     16.338541   :       1.0000
                58   -15.500101      0.000000      5.166700     16.338541   :       1.0000
                59   -15.500101      5.166700      0.000000     16.338541   :       1.0000
                60    -5.166700    -15.500101      0.000000     16.338541   :       1.0000
                61    -5.166700      0.000000    -15.500101     16.338541   :       1.0000
                62    -5.166700      0.000000     15.500101     16.338541   :       1.0000
                63    -5.166700     15.500101      0.000000     16.338541   :       1.0000
                64     0.000000    -15.500101     -5.166700     16.338541   :       1.0000
                65     0.000000    -15.500101      5.166700     16.338541   :       1.0000
                66     0.000000     -5.166700    -15.500101     16.338541   :       1.0000
                67     0.000000     -5.166700     15.500101     16.338541   :       1.0000
                68     0.000000      5.166700    -15.500101     16.338541   :       1.0000
                69     0.000000      5.166700     15.500101     16.338541   :       1.0000
                70     0.000000     15.500101     -5.166700     16.338541   :       1.0000
                71     0.000000     15.500101      5.166700     16.338541   :       1.0000
                72     5.166700    -15.500101      0.000000     16.338541   :       1.0000
                73     5.166700      0.000000    -15.500101     16.338541   :       1.0000
                74     5.166700      0.000000     15.500101     16.338541   :       1.0000
                75     5.166700     15.500101      0.000000     16.338541   :       1.0000
                76    15.500101     -5.166700      0.000000     16.338541   :       1.0000
                77    15.500101      0.000000     -5.166700     16.338541   :       1.0000
                78    15.500101      0.000000      5.166700     16.338541   :       1.0000
                79    15.500101      5.166700      0.000000     16.338541   :       1.0000
shell       7 of total       7 pairs       8
                80   -10.333400    -10.333400    -10.333400     17.897975   :       1.0000
                81   -10.333400    -10.333400     10.333400     17.897975   :       1.0000
                82   -10.333400     10.333400    -10.333400     17.897975   :       1.0000
                83   -10.333400     10.333400     10.333400     17.897975   :       1.0000
                84    10.333400    -10.333400    -10.333400     17.897975   :       1.0000
                85    10.333400    -10.333400     10.333400     17.897975   :       1.0000
                86    10.333400     10.333400    -10.333400     17.897975   :       1.0000
                87    10.333400     10.333400     10.333400     17.897975   :       1.0000
center             site_B            number of pairs
    2 [O 2py]   3 O            92
               no        px            py            pz           |p|               weight
max shells:       5
shell       1 of total       5 pairs       6
                 1    -5.166700      0.000000      0.000000      5.166700   :       1.0000
                 2     0.000000     -5.166700      0.000000      5.166700   :       1.0000
                 3     0.000000      0.000000     -5.166700      5.166700   :       1.0000
                 4     0.000000      0.000000      5.166700      5.166700   :       1.0000
                 5     0.000000      5.166700      0.000000      5.166700   :       1.0000
                 6     5.166700      0.000000      0.000000      5.166700   :       1.0000
shell       2 of total       5 pairs       8
                 7    -5.166700     -5.166700     -5.166700      8.948987   :       1.0000
                 8    -5.166700     -5.166700      5.166700      8.948987   :       1.0000
                 9    -5.166700      5.166700     -5.166700      8.948987   :       1.0000
                10    -5.166700      5.166700      5.166700      8.948987   :       1.0000
                11     5.166700     -5.166700     -5.166700      8.948987   :       1.0000
                12     5.166700     -5.166700      5.166700      8.948987   :       1.0000
                13     5.166700      5.166700     -5.166700      8.948987   :       1.0000
                14     5.166700      5.166700      5.166700      8.948987   :       1.0000
shell       3 of total       5 pairs      24
                15   -10.333400     -5.166700      0.000000     11.553093   :       1.0000
                16   -10.333400      0.000000     -5.166700     11.553093   :       1.0000
                17   -10.333400      0.000000      5.166700     11.553093   :       1.0000
                18   -10.333400      5.166700      0.000000     11.553093   :       1.0000
                19    -5.166700    -10.333400      0.000000     11.553093   :       1.0000
                20    -5.166700      0.000000    -10.333400     11.553093   :       1.0000
                21    -5.166700      0.000000     10.333400     11.553093   :       1.0000
                22    -5.166700     10.333400      0.000000     11.553093   :       1.0000
                23     0.000000    -10.333400     -5.166700     11.553093   :       1.0000
                24     0.000000    -10.333400      5.166700     11.553093   :       1.0000
                25     0.000000     -5.166700    -10.333400     11.553093   :       1.0000
                26     0.000000     -5.166700     10.333400     11.553093   :       1.0000
                27     0.000000      5.166700    -10.333400     11.553093   :       1.0000
                28     0.000000      5.166700     10.333400     11.553093   :       1.0000
                29     0.000000     10.333400     -5.166700     11.553093   :       1.0000
                30     0.000000     10.333400      5.166700     11.553093   :       1.0000
                31     5.166700    -10.333400      0.000000     11.553093   :       1.0000
                32     5.166700      0.000000    -10.333400     11.553093   :       1.0000
                33     5.166700      0.000000     10.333400     11.553093   :       1.0000
                34     5.166700     10.333400      0.000000     11.553093   :       1.0000
                35    10.333400     -5.166700      0.000000     11.553093   :       1.0000
                36    10.333400      0.000000     -5.166700     11.553093   :       1.0000
                37    10.333400      0.000000      5.166700     11.553093   :       1.0000
                38    10.333400      5.166700      0.000000     11.553093   :       1.0000
shell       4 of total       5 pairs      30
                39   -15.500101      0.000000      0.000000     15.500101   :       1.0000
                40   -10.333400    -10.333400     -5.166700     15.500101   :       1.0000
                41   -10.333400    -10.333400      5.166700     15.500101   :       1.0000
                42   -10.333400     -5.166700    -10.333400     15.500101   :       1.0000
                43   -10.333400     -5.166700     10.333400     15.500101   :       1.0000
                44   -10.333400      5.166700    -10.333400     15.500101   :       1.0000
                45   -10.333400      5.166700     10.333400     15.500101   :       1.0000
                46   -10.333400     10.333400     -5.166700     15.500101   :       1.0000
                47   -10.333400     10.333400      5.166700     15.500101   :       1.0000
                48    -5.166700    -10.333400    -10.333400     15.500101   :       1.0000
                49    -5.166700    -10.333400     10.333400     15.500101   :       1.0000
                50    -5.166700     10.333400    -10.333400     15.500101   :       1.0000
                51    -5.166700     10.333400     10.333400     15.500101   :       1.0000
                52     0.000000    -15.500101      0.000000     15.500101   :       1.0000
                53     0.000000      0.000000    -15.500101     15.500101   :       1.0000
                54     0.000000      0.000000     15.500101     15.500101   :       1.0000
                55     0.000000     15.500101      0.000000     15.500101   :       1.0000
                56     5.166700    -10.333400    -10.333400     15.500101   :       1.0000
                57     5.166700    -10.333400     10.333400     15.500101   :       1.0000
                58     5.166700     10.333400    -10.333400     15.500101   :       1.0000
                59     5.166700     10.333400     10.333400     15.500101   :       1.0000
                60    10.333400    -10.333400     -5.166700     15.500101   :       1.0000
                61    10.333400    -10.333400      5.166700     15.500101   :       1.0000
                62    10.333400     -5.166700    -10.333400     15.500101   :       1.0000
                63    10.333400     -5.166700     10.333400     15.500101   :       1.0000
                64    10.333400      5.166700    -10.333400     15.500101   :       1.0000
                65    10.333400      5.166700     10.333400     15.500101   :       1.0000
                66    10.333400     10.333400     -5.166700     15.500101   :       1.0000
                67    10.333400     10.333400      5.166700     15.500101   :       1.0000
                68    15.500101      0.000000      0.000000     15.500101   :       1.0000
shell       5 of total       5 pairs      24
                69   -15.500101     -5.166700     -5.166700     17.136006   :       1.0000
                70   -15.500101     -5.166700      5.166700     17.136006   :       1.0000
                71   -15.500101      5.166700     -5.166700     17.136006   :       1.0000
                72   -15.500101      5.166700      5.166700     17.136006   :       1.0000
                73    -5.166700    -15.500101     -5.166700     17.136006   :       1.0000
                74    -5.166700    -15.500101      5.166700     17.136006   :       1.0000
                75    -5.166700     -5.166700    -15.500101     17.136006   :       1.0000
                76    -5.166700     -5.166700     15.500101     17.136006   :       1.0000
                77    -5.166700      5.166700    -15.500101     17.136006   :       1.0000
                78    -5.166700      5.166700     15.500101     17.136006   :       1.0000
                79    -5.166700     15.500101     -5.166700     17.136006   :       1.0000
                80    -5.166700     15.500101      5.166700     17.136006   :       1.0000
                81     5.166700    -15.500101     -5.166700     17.136006   :       1.0000
                82     5.166700    -15.500101      5.166700     17.136006   :       1.0000
                83     5.166700     -5.166700    -15.500101     17.136006   :       1.0000
                84     5.166700     -5.166700     15.500101     17.136006   :       1.0000
                85     5.166700      5.166700    -15.500101     17.136006   :       1.0000
                86     5.166700      5.166700     15.500101     17.136006   :       1.0000
                87     5.166700     15.500101     -5.166700     17.136006   :       1.0000
                88     5.166700     15.500101      5.166700     17.136006   :       1.0000
                89    15.500101     -5.166700     -5.166700     17.136006   :       1.0000
                90    15.500101     -5.166700      5.166700     17.136006   :       1.0000
                91    15.500101      5.166700     -5.166700     17.136006   :       1.0000
                92    15.500101      5.166700      5.166700     17.136006   :       1.0000
center             site_B            number of pairs
    3 [O 2py]   1 U            80
               no        px            py            pz           |p|               weight
max shells:       6
shell       1 of total       6 pairs       4
                 1    -2.583350     -2.583350      2.583350      4.474494   :       1.0000
                 2    -2.583350      2.583350     -2.583350      4.474494   :       1.0000
                 3     2.583350     -2.583350     -2.583350      4.474494   :       1.0000
                 4     2.583350      2.583350      2.583350      4.474494   :       1.0000
shell       2 of total       6 pairs      12
                 5    -7.750050     -2.583350     -2.583350      8.568003   :       1.0000
                 6    -7.750050      2.583350      2.583350      8.568003   :       1.0000
                 7    -2.583350     -7.750050     -2.583350      8.568003   :       1.0000
                 8    -2.583350     -2.583350     -7.750050      8.568003   :       1.0000
                 9    -2.583350      2.583350      7.750050      8.568003   :       1.0000
                10    -2.583350      7.750050      2.583350      8.568003   :       1.0000
                11     2.583350     -7.750050      2.583350      8.568003   :       1.0000
                12     2.583350     -2.583350      7.750050      8.568003   :       1.0000
                13     2.583350      2.583350     -7.750050      8.568003   :       1.0000
                14     2.583350      7.750050     -2.583350      8.568003   :       1.0000
                15     7.750050     -2.583350      2.583350      8.568003   :       1.0000
                16     7.750050      2.583350     -2.583350      8.568003   :       1.0000
shell       3 of total       6 pairs      12
                17    -7.750050     -7.750050      2.583350     11.260562   :       1.0000
                18    -7.750050     -2.583350      7.750050     11.260562   :       1.0000
                19    -7.750050      2.583350     -7.750050     11.260562   :       1.0000
                20    -7.750050      7.750050     -2.583350     11.260562   :       1.0000
                21    -2.583350     -7.750050      7.750050     11.260562   :       1.0000
                22    -2.583350      7.750050     -7.750050     11.260562   :       1.0000
                23     2.583350     -7.750050     -7.750050     11.260562   :       1.0000
                24     2.583350      7.750050      7.750050     11.260562   :       1.0000
                25     7.750050     -7.750050     -2.583350     11.260562   :       1.0000
                26     7.750050     -2.583350     -7.750050     11.260562   :       1.0000
                27     7.750050      2.583350      7.750050     11.260562   :       1.0000
                28     7.750050      7.750050      2.583350     11.260562   :       1.0000
shell       4 of total       6 pairs      16
                29   -12.916750     -2.583350      2.583350     13.423481   :       1.0000
                30   -12.916750      2.583350     -2.583350     13.423481   :       1.0000
                31    -7.750050     -7.750050     -7.750050     13.423481   :       1.0000
                32    -7.750050      7.750050      7.750050     13.423481   :       1.0000
                33    -2.583350    -12.916750      2.583350     13.423481   :       1.0000
                34    -2.583350     -2.583350     12.916750     13.423481   :       1.0000
                35    -2.583350      2.583350    -12.916750     13.423481   :       1.0000
                36    -2.583350     12.916750     -2.583350     13.423481   :       1.0000
                37     2.583350    -12.916750     -2.583350     13.423481   :       1.0000
                38     2.583350     -2.583350    -12.916750     13.423481   :       1.0000
                39     2.583350      2.583350     12.916750     13.423481   :       1.0000
                40     2.583350     12.916750      2.583350     13.423481   :       1.0000
                41     7.750050     -7.750050      7.750050     13.423481   :       1.0000
                42     7.750050      7.750050     -7.750050     13.423481   :       1.0000
                43    12.916750     -2.583350     -2.583350     13.423481   :       1.0000
                44    12.916750      2.583350      2.583350     13.423481   :       1.0000
shell       5 of total       6 pairs      24
                45   -12.916750     -7.750050     -2.583350     15.283305   :       1.0000
                46   -12.916750     -2.583350     -7.750050     15.283305   :       1.0000
                47   -12.916750      2.583350      7.750050     15.283305   :       1.0000
                48   -12.916750      7.750050      2.583350     15.283305   :       1.0000
                49    -7.750050    -12.916750     -2.583350     15.283305   :       1.0000
                50    -7.750050     -2.583350    -12.916750     15.283305   :       1.0000
                51    -7.750050      2.583350     12.916750     15.283305   :       1.0000
                52    -7.750050     12.916750      2.583350     15.283305   :       1.0000
                53    -2.583350    -12.916750     -7.750050     15.283305   :       1.0000
                54    -2.583350     -7.750050    -12.916750     15.283305   :       1.0000
                55    -2.583350      7.750050     12.916750     15.283305   :       1.0000
                56    -2.583350     12.916750      7.750050     15.283305   :       1.0000
                57     2.583350    -12.916750      7.750050     15.283305   :       1.0000
                58     2.583350     -7.750050     12.916750     15.283305   :       1.0000
                59     2.583350      7.750050    -12.916750     15.283305   :       1.0000
                60     2.583350     12.916750     -7.750050     15.283305   :       1.0000
                61     7.750050    -12.916750      2.583350     15.283305   :       1.0000
                62     7.750050     -2.583350     12.916750     15.283305   :       1.0000
                63     7.750050      2.583350    -12.916750     15.283305   :       1.0000
                64     7.750050     12.916750     -2.583350     15.283305   :       1.0000
                65    12.916750     -7.750050      2.583350     15.283305   :       1.0000
                66    12.916750     -2.583350      7.750050     15.283305   :       1.0000
                67    12.916750      2.583350     -7.750050     15.283305   :       1.0000
                68    12.916750      7.750050     -2.583350     15.283305   :       1.0000
shell       6 of total       6 pairs      12
                69   -12.916750     -7.750050      7.750050     16.940159   :       1.0000
                70   -12.916750      7.750050     -7.750050     16.940159   :       1.0000
                71    -7.750050    -12.916750      7.750050     16.940159   :       1.0000
                72    -7.750050     -7.750050     12.916750     16.940159   :       1.0000
                73    -7.750050      7.750050    -12.916750     16.940159   :       1.0000
                74    -7.750050     12.916750     -7.750050     16.940159   :       1.0000
                75     7.750050    -12.916750     -7.750050     16.940159   :       1.0000
                76     7.750050     -7.750050    -12.916750     16.940159   :       1.0000
                77     7.750050      7.750050     12.916750     16.940159   :       1.0000
                78     7.750050     12.916750      7.750050     16.940159   :       1.0000
                79    12.916750     -7.750050     -7.750050     16.940159   :       1.0000
                80    12.916750      7.750050      7.750050     16.940159   :       1.0000
center             site_B            number of pairs
    3 [O 2py]   2 O            92
               no        px            py            pz           |p|               weight
max shells:       5
shell       1 of total       5 pairs       6
                 1    -5.166700      0.000000      0.000000      5.166700   :       1.0000
                 2     0.000000     -5.166700      0.000000      5.166700   :       1.0000
                 3     0.000000      0.000000     -5.166700      5.166700   :       1.0000
                 4     0.000000      0.000000      5.166700      5.166700   :       1.0000
                 5     0.000000      5.166700      0.000000      5.166700   :       1.0000
                 6     5.166700      0.000000      0.000000      5.166700   :       1.0000
shell       2 of total       5 pairs       8
                 7    -5.166700     -5.166700     -5.166700      8.948987   :       1.0000
                 8    -5.166700     -5.166700      5.166700      8.948987   :       1.0000
                 9    -5.166700      5.166700     -5.166700      8.948987   :       1.0000
                10    -5.166700      5.166700      5.166700      8.948987   :       1.0000
                11     5.166700     -5.166700     -5.166700      8.948987   :       1.0000
                12     5.166700     -5.166700      5.166700      8.948987   :       1.0000
                13     5.166700      5.166700     -5.166700      8.948987   :       1.0000
                14     5.166700      5.166700      5.166700      8.948987   :       1.0000
shell       3 of total       5 pairs      24
                15   -10.333400     -5.166700      0.000000     11.553093   :       1.0000
                16   -10.333400      0.000000     -5.166700     11.553093   :       1.0000
                17   -10.333400      0.000000      5.166700     11.553093   :       1.0000
                18   -10.333400      5.166700      0.000000     11.553093   :       1.0000
                19    -5.166700    -10.333400      0.000000     11.553093   :       1.0000
                20    -5.166700      0.000000    -10.333400     11.553093   :       1.0000
                21    -5.166700      0.000000     10.333400     11.553093   :       1.0000
                22    -5.166700     10.333400      0.000000     11.553093   :       1.0000
                23     0.000000    -10.333400     -5.166700     11.553093   :       1.0000
                24     0.000000    -10.333400      5.166700     11.553093   :       1.0000
                25     0.000000     -5.166700    -10.333400     11.553093   :       1.0000
                26     0.000000     -5.166700     10.333400     11.553093   :       1.0000
                27     0.000000      5.166700    -10.333400     11.553093   :       1.0000
                28     0.000000      5.166700     10.333400     11.553093   :       1.0000
                29     0.000000     10.333400     -5.166700     11.553093   :       1.0000
                30     0.000000     10.333400      5.166700     11.553093   :       1.0000
                31     5.166700    -10.333400      0.000000     11.553093   :       1.0000
                32     5.166700      0.000000    -10.333400     11.553093   :       1.0000
                33     5.166700      0.000000     10.333400     11.553093   :       1.0000
                34     5.166700     10.333400      0.000000     11.553093   :       1.0000
                35    10.333400     -5.166700      0.000000     11.553093   :       1.0000
                36    10.333400      0.000000     -5.166700     11.553093   :       1.0000
                37    10.333400      0.000000      5.166700     11.553093   :       1.0000
                38    10.333400      5.166700      0.000000     11.553093   :       1.0000
shell       4 of total       5 pairs      30
                39   -15.500101      0.000000      0.000000     15.500101   :       1.0000
                40   -10.333400    -10.333400     -5.166700     15.500101   :       1.0000
                41   -10.333400    -10.333400      5.166700     15.500101   :       1.0000
                42   -10.333400     -5.166700    -10.333400     15.500101   :       1.0000
                43   -10.333400     -5.166700     10.333400     15.500101   :       1.0000
                44   -10.333400      5.166700    -10.333400     15.500101   :       1.0000
                45   -10.333400      5.166700     10.333400     15.500101   :       1.0000
                46   -10.333400     10.333400     -5.166700     15.500101   :       1.0000
                47   -10.333400     10.333400      5.166700     15.500101   :       1.0000
                48    -5.166700    -10.333400    -10.333400     15.500101   :       1.0000
                49    -5.166700    -10.333400     10.333400     15.500101   :       1.0000
                50    -5.166700     10.333400    -10.333400     15.500101   :       1.0000
                51    -5.166700     10.333400     10.333400     15.500101   :       1.0000
                52     0.000000    -15.500101      0.000000     15.500101   :       1.0000
                53     0.000000      0.000000    -15.500101     15.500101   :       1.0000
                54     0.000000      0.000000     15.500101     15.500101   :       1.0000
                55     0.000000     15.500101      0.000000     15.500101   :       1.0000
                56     5.166700    -10.333400    -10.333400     15.500101   :       1.0000
                57     5.166700    -10.333400     10.333400     15.500101   :       1.0000
                58     5.166700     10.333400    -10.333400     15.500101   :       1.0000
                59     5.166700     10.333400     10.333400     15.500101   :       1.0000
                60    10.333400    -10.333400     -5.166700     15.500101   :       1.0000
                61    10.333400    -10.333400      5.166700     15.500101   :       1.0000
                62    10.333400     -5.166700    -10.333400     15.500101   :       1.0000
                63    10.333400     -5.166700     10.333400     15.500101   :       1.0000
                64    10.333400      5.166700    -10.333400     15.500101   :       1.0000
                65    10.333400      5.166700     10.333400     15.500101   :       1.0000
                66    10.333400     10.333400     -5.166700     15.500101   :       1.0000
                67    10.333400     10.333400      5.166700     15.500101   :       1.0000
                68    15.500101      0.000000      0.000000     15.500101   :       1.0000
shell       5 of total       5 pairs      24
                69   -15.500101     -5.166700     -5.166700     17.136006   :       1.0000
                70   -15.500101     -5.166700      5.166700     17.136006   :       1.0000
                71   -15.500101      5.166700     -5.166700     17.136006   :       1.0000
                72   -15.500101      5.166700      5.166700     17.136006   :       1.0000
                73    -5.166700    -15.500101     -5.166700     17.136006   :       1.0000
                74    -5.166700    -15.500101      5.166700     17.136006   :       1.0000
                75    -5.166700     -5.166700    -15.500101     17.136006   :       1.0000
                76    -5.166700     -5.166700     15.500101     17.136006   :       1.0000
                77    -5.166700      5.166700    -15.500101     17.136006   :       1.0000
                78    -5.166700      5.166700     15.500101     17.136006   :       1.0000
                79    -5.166700     15.500101     -5.166700     17.136006   :       1.0000
                80    -5.166700     15.500101      5.166700     17.136006   :       1.0000
                81     5.166700    -15.500101     -5.166700     17.136006   :       1.0000
                82     5.166700    -15.500101      5.166700     17.136006   :       1.0000
                83     5.166700     -5.166700    -15.500101     17.136006   :       1.0000
                84     5.166700     -5.166700     15.500101     17.136006   :       1.0000
                85     5.166700      5.166700    -15.500101     17.136006   :       1.0000
                86     5.166700      5.166700     15.500101     17.136006   :       1.0000
                87     5.166700     15.500101     -5.166700     17.136006   :       1.0000
                88     5.166700     15.500101      5.166700     17.136006   :       1.0000
                89    15.500101     -5.166700     -5.166700     17.136006   :       1.0000
                90    15.500101     -5.166700      5.166700     17.136006   :       1.0000
                91    15.500101      5.166700     -5.166700     17.136006   :       1.0000
                92    15.500101      5.166700      5.166700     17.136006   :       1.0000
center             site_B            number of pairs
    3 [O 2py]   3 O            87
               no        px            py            pz           |p|               weight
max shells:       7
shell       1 of total       7 pairs       1
                 1     0.000000      0.000000      0.000000      0.000000   :       1.0000
shell       2 of total       7 pairs      12
                 2    -5.166700     -5.166700      0.000000      7.306817   :       1.0000
                 3    -5.166700      0.000000     -5.166700      7.306817   :       1.0000
                 4    -5.166700      0.000000      5.166700      7.306817   :       1.0000
                 5    -5.166700      5.166700      0.000000      7.306817   :       1.0000
                 6     0.000000     -5.166700     -5.166700      7.306817   :       1.0000
                 7     0.000000     -5.166700      5.166700      7.306817   :       1.0000
                 8     0.000000      5.166700     -5.166700      7.306817   :       1.0000
                 9     0.000000      5.166700      5.166700      7.306817   :       1.0000
                10     5.166700     -5.166700      0.000000      7.306817   :       1.0000
                11     5.166700      0.000000     -5.166700      7.306817   :       1.0000
                12     5.166700      0.000000      5.166700      7.306817   :       1.0000
                13     5.166700      5.166700      0.000000      7.306817   :       1.0000
shell       3 of total       7 pairs       6
                14   -10.333400      0.000000      0.000000     10.333400   :       1.0000
                15     0.000000    -10.333400      0.000000     10.333400   :       1.0000
                16     0.000000      0.000000    -10.333400     10.333400   :       1.0000
                17     0.000000      0.000000     10.333400     10.333400   :       1.0000
                18     0.000000     10.333400      0.000000     10.333400   :       1.0000
                19    10.333400      0.000000      0.000000     10.333400   :       1.0000
shell       4 of total       7 pairs      24
                20   -10.333400     -5.166700     -5.166700     12.655779   :       1.0000
                21   -10.333400     -5.166700      5.166700     12.655779   :       1.0000
                22   -10.333400      5.166700     -5.166700     12.655779   :       1.0000
                23   -10.333400      5.166700      5.166700     12.655779   :       1.0000
                24    -5.166700    -10.333400     -5.166700     12.655779   :       1.0000
                25    -5.166700    -10.333400      5.166700     12.655779   :       1.0000
                26    -5.166700     -5.166700    -10.333400     12.655779   :       1.0000
                27    -5.166700     -5.166700     10.333400     12.655779   :       1.0000
                28    -5.166700      5.166700    -10.333400     12.655779   :       1.0000
                29    -5.166700      5.166700     10.333400     12.655779   :       1.0000
                30    -5.166700     10.333400     -5.166700     12.655779   :       1.0000
                31    -5.166700     10.333400      5.166700     12.655779   :       1.0000
                32     5.166700    -10.333400     -5.166700     12.655779   :       1.0000
                33     5.166700    -10.333400      5.166700     12.655779   :       1.0000
                34     5.166700     -5.166700    -10.333400     12.655779   :       1.0000
                35     5.166700     -5.166700     10.333400     12.655779   :       1.0000
                36     5.166700      5.166700    -10.333400     12.655779   :       1.0000
                37     5.166700      5.166700     10.333400     12.655779   :       1.0000
                38     5.166700     10.333400     -5.166700     12.655779   :       1.0000
                39     5.166700     10.333400      5.166700     12.655779   :       1.0000
                40    10.333400     -5.166700     -5.166700     12.655779   :       1.0000
                41    10.333400     -5.166700      5.166700     12.655779   :       1.0000
                42    10.333400      5.166700     -5.166700     12.655779   :       1.0000
                43    10.333400      5.166700      5.166700     12.655779   :       1.0000
shell       5 of total       7 pairs      12
                44   -10.333400    -10.333400      0.000000     14.613635   :       1.0000
                45   -10.333400      0.000000    -10.333400     14.613635   :       1.0000
                46   -10.333400      0.000000     10.333400     14.613635   :       1.0000
                47   -10.333400     10.333400      0.000000     14.613635   :       1.0000
                48     0.000000    -10.333400    -10.333400     14.613635   :       1.0000
                49     0.000000    -10.333400     10.333400     14.613635   :       1.0000
                50     0.000000     10.333400    -10.333400     14.613635   :       1.0000
                51     0.000000     10.333400     10.333400     14.613635   :       1.0000
                52    10.333400    -10.333400      0.000000     14.613635   :       1.0000
                53    10.333400      0.000000    -10.333400     14.613635   :       1.0000
                54    10.333400      0.000000     10.333400     14.613635   :       1.0000
                55    10.333400     10.333400      0.000000     14.613635   :       1.0000
shell       6 of total       7 pairs      24
                56   -15.500101     -5.166700      0.000000     16.338541   :       1.0000
                57   -15.500101      0.000000     -5.166700     16.338541   :       1.0000
                58   -15.500101      0.000000      5.166700     16.338541   :       1.0000
                59   -15.500101      5.166700      0.000000     16.338541   :       1.0000
                60    -5.166700    -15.500101      0.000000     16.338541   :       1.0000
                61    -5.166700      0.000000    -15.500101     16.338541   :       1.0000
                62    -5.166700      0.000000     15.500101     16.338541   :       1.0000
                63    -5.166700     15.500101      0.000000     16.338541   :       1.0000
                64     0.000000    -15.500101     -5.166700     16.338541   :       1.0000
                65     0.000000    -15.500101      5.166700     16.338541   :       1.0000
                66     0.000000     -5.166700    -15.500101     16.338541   :       1.0000
                67     0.000000     -5.166700     15.500101     16.338541   :       1.0000
                68     0.000000      5.166700    -15.500101     16.338541   :       1.0000
                69     0.000000      5.166700     15.500101     16.338541   :       1.0000
                70     0.000000     15.500101     -5.166700     16.338541   :       1.0000
                71     0.000000     15.500101      5.166700     16.338541   :       1.0000
                72     5.166700    -15.500101      0.000000     16.338541   :       1.0000
                73     5.166700      0.000000    -15.500101     16.338541   :       1.0000
                74     5.166700      0.000000     15.500101     16.338541   :       1.0000
                75     5.166700     15.500101      0.000000     16.338541   :       1.0000
                76    15.500101     -5.166700      0.000000     16.338541   :       1.0000
                77    15.500101      0.000000     -5.166700     16.338541   :       1.0000
                78    15.500101      0.000000      5.166700     16.338541   :       1.0000
                79    15.500101      5.166700      0.000000     16.338541   :       1.0000
shell       7 of total       7 pairs       8
                80   -10.333400    -10.333400    -10.333400     17.897975   :       1.0000
                81   -10.333400    -10.333400     10.333400     17.897975   :       1.0000
                82   -10.333400     10.333400    -10.333400     17.897975   :       1.0000
                83   -10.333400     10.333400     10.333400     17.897975   :       1.0000
                84    10.333400    -10.333400    -10.333400     17.897975   :       1.0000
                85    10.333400    -10.333400     10.333400     17.897975   :       1.0000
                86    10.333400     10.333400    -10.333400     17.897975   :       1.0000
                87    10.333400     10.333400     10.333400     17.897975   :       1.0000
