# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c6c98b68-0107-4a7d-b500-4a93553cb9a5/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for La4B14O27 / C2/c (15) / materials id 645962](https://mdr.nims.go.jp/datasets/a3641e0b-1bd9-455b-8032-5fd8e5e0989c)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "C2/c"  number: 15  Hall_symbol: "-C 2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.595085475000000,    -3.208050865000000,     0.013891310000000 ] # a  - [     5.595085475000000,     3.208050865000000,     0.013891310000000 ] # b  - [    -4.493706180000000,     0.000000000000000,    25.001826999999999 ] # c  points:  - symbol: La # 1    coordinates: [  0.652576970000000,  0.150705670000000,  0.055697660000000 ]    mass: 138.905470  - symbol: La # 2    coordinates: [  0.747218940000000,  0.914753060000000,  0.315231200000000 ]    mass: 138.905470  - symbol: La # 3    coordinates: [  0.150705670000000,  0.652576970000000,  0.555697660000000 ]    mass: 138.905470  - symbol: La # 4    coordinates: [  0.252781060000000,  0.085246940000000,  0.684768800000000 ]    mass: 138.905470  - symbol: La # 5    coordinates: [  0.914753060000000,  0.747218940000000,  0.815231200000000 ]    mass: 138.905470  - symbol: La # 6    coordinates: [  0.347423030000000,  0.849294330000000,  0.944302340000000 ]    mass: 138.905470  - symbol: La # 7    coordinates: [  0.085246940000000,  0.252781060000000,  0.184768800000000 ]    mass: 138.905470  - symbol: La # 8    coordinates: [  0.849294330000000,  0.347423030000000,  0.444302340000000 ]    mass: 138.905470  - symbol: B  # 9    coordinates: [  0.355477250000000,  0.828238550000000,  0.794493090000000 ]    mass: 10.811000  - symbol: B  # 10    coordinates: [  0.156450190000000,  0.632873070000000,  0.054169500000000 ]    mass: 10.811000  - symbol: B  # 11    coordinates: [  0.307142260000000,  0.028539360000000,  0.546656350000000 ]    mass: 10.811000  - symbol: B  # 12    coordinates: [  0.030556640000000,  0.168539160000000,  0.851159220000000 ]    mass: 10.811000  - symbol: B  # 13    coordinates: [  0.843549810000000,  0.367126930000000,  0.945830500000000 ]    mass: 10.811000  - symbol: B  # 14    coordinates: [  0.206552160000000,  0.549791700000000,  0.421712990000000 ]    mass: 10.811000  - symbol: B  # 15    coordinates: [  0.828238550000000,  0.355477250000000,  0.294493090000000 ]    mass: 10.811000  - symbol: B  # 16    coordinates: [  0.644980590000000,  0.790904510000000,  0.175385130000000 ]    mass: 10.811000  - symbol: B  # 17    coordinates: [  0.971460640000000,  0.692857740000000,  0.953343650000000 ]    mass: 10.811000  - symbol: B  # 18    coordinates: [  0.401270930000000,  0.592694830000000,  0.313673170000000 ]    mass: 10.811000  - symbol: B  # 19    coordinates: [  0.644522750000000,  0.171761450000000,  0.205506910000000 ]    mass: 10.811000  - symbol: B  # 20    coordinates: [  0.598729070000000,  0.407305170000000,  0.686326830000000 ]    mass: 10.811000  - symbol: B  # 21    coordinates: [  0.831460840000000,  0.969443360000000,  0.648840780000000 ]    mass: 10.811000  - symbol: B  # 22    coordinates: [  0.692857740000000,  0.971460640000000,  0.453343650000000 ]    mass: 10.811000  - symbol: B  # 23    coordinates: [  0.592694830000000,  0.401270930000000,  0.813673170000000 ]    mass: 10.811000  - symbol: B  # 24    coordinates: [  0.969443360000000,  0.831460840000000,  0.148840780000000 ]    mass: 10.811000  - symbol: B  # 25    coordinates: [  0.790904510000000,  0.644980590000000,  0.675385130000000 ]    mass: 10.811000  - symbol: B  # 26    coordinates: [  0.171761450000000,  0.644522750000000,  0.705506910000000 ]    mass: 10.811000  - symbol: B  # 27    coordinates: [  0.632873070000000,  0.156450190000000,  0.554169500000000 ]    mass: 10.811000  - symbol: B  # 28    coordinates: [  0.793447840000000,  0.450208300000000,  0.578287010000000 ]    mass: 10.811000  - symbol: B  # 29    coordinates: [  0.450208300000000,  0.793447840000000,  0.078287010000000 ]    mass: 10.811000  - symbol: B  # 30    coordinates: [  0.407305170000000,  0.598729070000000,  0.186326830000000 ]    mass: 10.811000  - symbol: B  # 31    coordinates: [  0.028539360000000,  0.307142260000000,  0.046656350000000 ]    mass: 10.811000  - symbol: B  # 32    coordinates: [  0.367126930000000,  0.843549810000000,  0.445830500000000 ]    mass: 10.811000  - symbol: B  # 33    coordinates: [  0.355019410000000,  0.209095490000000,  0.824614870000000 ]    mass: 10.811000  - symbol: B  # 34    coordinates: [  0.549791700000000,  0.206552160000000,  0.921712990000000 ]    mass: 10.811000  - symbol: B  # 35    coordinates: [  0.168539160000000,  0.030556640000000,  0.351159220000000 ]    mass: 10.811000  - symbol: B  # 36    coordinates: [  0.209095490000000,  0.355019410000000,  0.324614870000000 ]    mass: 10.811000  - symbol: O  # 37    coordinates: [  0.599598800000000,  0.397864320000000,  0.926039140000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.593723050000000,  0.623969510000000,  0.690730560000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.898476620000000,  0.488724640000000,  0.627617120000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.802198550000000,  0.197801450000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.793036870000000,  0.978470290000000,  0.590685720000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.612094660000000,  0.806381660000000,  0.451537820000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.803037890000000,  0.191030170000000,  0.822722500000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.996142240000000,  0.573510880000000,  0.717331950000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.409165700000000,  0.390622920000000,  0.193227080000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.021529710000000,  0.206963130000000,  0.909314280000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.511275360000000,  0.101523380000000,  0.872382880000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.590834300000000,  0.609377080000000,  0.806772920000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.261705110000000,  0.971338570000000,  0.591155750000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.397864320000000,  0.599598800000000,  0.426039140000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.978470290000000,  0.793036870000000,  0.090685720000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.197801450000000,  0.802198550000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.387905340000000,  0.193618340000000,  0.548462180000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.623969510000000,  0.593723050000000,  0.190730560000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.740392710000000,  0.081475430000000,  0.501851760000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.678823730000000,  0.902302830000000,  0.669345910000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.089774190000000,  0.783870410000000,  0.657970870000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.003857760000000,  0.426489120000000,  0.282668050000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.738294890000000,  0.028661430000000,  0.408844250000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.191030170000000,  0.803037890000000,  0.322722500000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.097697170000000,  0.321176270000000,  0.830654090000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.488724640000000,  0.898476620000000,  0.127617120000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.406276950000000,  0.376030490000000,  0.309269440000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.602135680000000,  0.400401200000000,  0.573960860000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.206963130000000,  0.021529710000000,  0.409314280000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.400401200000000,  0.602135680000000,  0.073960860000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.918524570000000,  0.259607290000000,  0.998148240000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.259607290000000,  0.918524570000000,  0.498148240000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.081475430000000,  0.740392710000000,  0.001851760000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.902302830000000,  0.678823730000000,  0.169345910000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.573510880000000,  0.996142240000000,  0.217331950000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.196962110000000,  0.808969830000000,  0.177277500000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.806381660000000,  0.612094660000000,  0.951537820000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.609377080000000,  0.590834300000000,  0.306772920000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.808969830000000,  0.196962110000000,  0.677277500000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.971338570000000,  0.261705110000000,  0.091155750000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.193618340000000,  0.387905340000000,  0.048462180000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.910225810000000,  0.216129590000000,  0.342029130000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.101523380000000,  0.511275360000000,  0.372382880000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.426489120000000,  0.003857760000000,  0.782668050000000 ]    mass: 15.999400  - symbol: O  # 81    coordinates: [  0.460037940000000,  0.884394000000000,  0.035048300000000 ]    mass: 15.999400  - symbol: O  # 82    coordinates: [  0.884394000000000,  0.460037940000000,  0.535048300000000 ]    mass: 15.999400  - symbol: O  # 83    coordinates: [  0.028661430000000,  0.738294890000000,  0.908844250000000 ]    mass: 15.999400  - symbol: O  # 84    coordinates: [  0.390622920000000,  0.409165700000000,  0.693227080000000 ]    mass: 15.999400  - symbol: O  # 85    coordinates: [  0.115606000000000,  0.539962060000000,  0.464951700000000 ]    mass: 15.999400  - symbol: O  # 86    coordinates: [  0.321176270000000,  0.097697170000000,  0.330654090000000 ]    mass: 15.999400  - symbol: O  # 87    coordinates: [  0.783870410000000,  0.089774190000000,  0.157970870000000 ]    mass: 15.999400  - symbol: O  # 88    coordinates: [  0.216129590000000,  0.910225810000000,  0.842029130000000 ]    mass: 15.999400  - symbol: O  # 89    coordinates: [  0.376030490000000,  0.406276950000000,  0.809269440000000 ]    mass: 15.999400  - symbol: O  # 90    coordinates: [  0.539962060000000,  0.115606000000000,  0.964951700000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.089324279546369,    -0.155857877895586,     0.016054709402699 ] # a*  - [     0.089324279546369,     0.155857877895586,     0.016054709402699 ] # b*  - [    -0.000099259246751,     0.000000000000000,     0.039979236641764 ] # c*unit_cell:  lattice:  - [    11.190170950000001,     0.000000000000000,     0.027782620000000 ] # a  - [     0.000000000000000,     6.416101730000000,     0.000000000000000 ] # b  - [    -4.493706180000000,     0.000000000000000,    25.001826999999999 ] # c  points:  - symbol: La # 1    coordinates: [  0.401641320000000,  0.749064350000000,  0.055697660000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.330986000000000,  0.583767060000000,  0.315231200000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.401641320000000,  0.250935650000000,  0.555697660000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.669014000000000,  0.416232940000000,  0.684768800000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 5    coordinates: [  0.830986000000000,  0.916232940000000,  0.815231200000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.598358680000000,  0.250935650000000,  0.944302340000000 ]    mass: 138.905470    reduced_to: 6  - symbol: La # 7    coordinates: [  0.169014000000000,  0.083767060000000,  0.184768800000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 8    coordinates: [  0.598358680000000,  0.749064350000000,  0.444302340000000 ]    mass: 138.905470    reduced_to: 8  - symbol: La # 9    coordinates: [  0.901641320000000,  0.249064350000000,  0.055697660000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 10    coordinates: [  0.830986000000000,  0.083767060000000,  0.315231200000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 11    coordinates: [  0.901641320000000,  0.750935650000000,  0.555697660000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 12    coordinates: [  0.169014000000000,  0.916232940000000,  0.684768800000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 13    coordinates: [  0.330986000000000,  0.416232940000000,  0.815231200000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 14    coordinates: [  0.098358680000000,  0.750935650000000,  0.944302340000000 ]    mass: 138.905470    reduced_to: 6  - symbol: La # 15    coordinates: [  0.669014000000000,  0.583767060000000,  0.184768800000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 16    coordinates: [  0.098358680000000,  0.249064350000000,  0.444302340000000 ]    mass: 138.905470    reduced_to: 8  - symbol: B  # 17    coordinates: [  0.591857900000000,  0.236380650000000,  0.794493090000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 18    coordinates: [  0.394661630000000,  0.238211440000000,  0.054169500000000 ]    mass: 10.811000    reduced_to: 18  - symbol: B  # 19    coordinates: [  0.667840810000000,  0.360698550000000,  0.546656350000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 20    coordinates: [  0.599547900000000,  0.568991260000000,  0.851159220000000 ]    mass: 10.811000    reduced_to: 20  - symbol: B  # 21    coordinates: [  0.605338370000000,  0.761788560000000,  0.945830500000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 22    coordinates: [  0.378171930000000,  0.171619770000000,  0.421712990000000 ]    mass: 10.811000    reduced_to: 22  - symbol: B  # 23    coordinates: [  0.591857900000000,  0.763619350000000,  0.294493090000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 24    coordinates: [  0.217942550000000,  0.572961960000000,  0.175385130000000 ]    mass: 10.811000    reduced_to: 24  - symbol: B  # 25    coordinates: [  0.832159190000000,  0.860698550000000,  0.953343650000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 26    coordinates: [  0.496982880000000,  0.095711950000000,  0.313673170000000 ]    mass: 10.811000    reduced_to: 26  - symbol: B  # 27    coordinates: [  0.408142100000000,  0.763619350000000,  0.205506910000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 28    coordinates: [  0.503017120000000,  0.904288050000000,  0.686326830000000 ]    mass: 10.811000    reduced_to: 28  - symbol: B  # 29    coordinates: [  0.400452100000000,  0.568991260000000,  0.648840780000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 30    coordinates: [  0.332159190000000,  0.639301450000000,  0.453343650000000 ]    mass: 10.811000    reduced_to: 30  - symbol: B  # 31    coordinates: [  0.496982880000000,  0.904288050000000,  0.813673170000000 ]    mass: 10.811000    reduced_to: 31  - symbol: B  # 32    coordinates: [  0.400452100000000,  0.431008740000000,  0.148840780000000 ]    mass: 10.811000    reduced_to: 32  - symbol: B  # 33    coordinates: [  0.717942550000000,  0.927038040000000,  0.675385130000000 ]    mass: 10.811000    reduced_to: 33  - symbol: B  # 34    coordinates: [  0.408142100000000,  0.236380650000000,  0.705506910000000 ]    mass: 10.811000    reduced_to: 34  - symbol: B  # 35    coordinates: [  0.394661630000000,  0.761788560000000,  0.554169500000000 ]    mass: 10.811000    reduced_to: 35  - symbol: B  # 36    coordinates: [  0.621828070000000,  0.828380230000000,  0.578287010000000 ]    mass: 10.811000    reduced_to: 36  - symbol: B  # 37    coordinates: [  0.121828070000000,  0.671619770000000,  0.078287010000000 ]    mass: 10.811000    reduced_to: 37  - symbol: B  # 38    coordinates: [  0.503017120000000,  0.095711950000000,  0.186326830000000 ]    mass: 10.811000    reduced_to: 38  - symbol: B  # 39    coordinates: [  0.167840810000000,  0.139301450000000,  0.046656350000000 ]    mass: 10.811000    reduced_to: 39  - symbol: B  # 40    coordinates: [  0.605338370000000,  0.238211440000000,  0.445830500000000 ]    mass: 10.811000    reduced_to: 40  - symbol: B  # 41    coordinates: [  0.782057450000000,  0.427038040000000,  0.824614870000000 ]    mass: 10.811000    reduced_to: 41  - symbol: B  # 42    coordinates: [  0.878171930000000,  0.328380230000000,  0.921712990000000 ]    mass: 10.811000    reduced_to: 42  - symbol: B  # 43    coordinates: [  0.599547900000000,  0.431008740000000,  0.351159220000000 ]    mass: 10.811000    reduced_to: 43  - symbol: B  # 44    coordinates: [  0.282057450000000,  0.072961960000000,  0.324614870000000 ]    mass: 10.811000    reduced_to: 44  - symbol: B  # 45    coordinates: [  0.091857900000000,  0.736380650000000,  0.794493090000000 ]    mass: 10.811000    reduced_to: 17  - 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symbol: La # 16    coordinates: [  0.098358680000000,  0.249064350000000,  0.444302340000000 ]    mass: 138.905470    reduced_to: 8  - symbol: B  # 17    coordinates: [  0.591857900000000,  0.236380650000000,  0.794493090000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 18    coordinates: [  0.394661630000000,  0.238211440000000,  0.054169500000000 ]    mass: 10.811000    reduced_to: 18  - symbol: B  # 19    coordinates: [  0.667840810000000,  0.360698550000000,  0.546656350000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 20    coordinates: [  0.599547900000000,  0.568991260000000,  0.851159220000000 ]    mass: 10.811000    reduced_to: 20  - symbol: B  # 21    coordinates: [  0.605338370000000,  0.761788560000000,  0.945830500000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 22    coordinates: [  0.378171930000000,  0.171619770000000,  0.421712990000000 ]    mass: 10.811000    reduced_to: 22  - symbol: B  # 23    coordinates: [  0.591857900000000,  0.763619350000000,  0.294493090000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 24    coordinates: [  0.217942550000000,  0.572961960000000,  0.175385130000000 ]    mass: 10.811000    reduced_to: 24  - symbol: B  # 25    coordinates: [  0.832159190000000,  0.860698550000000,  0.953343650000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 26    coordinates: [  0.496982880000000,  0.095711950000000,  0.313673170000000 ]    mass: 10.811000    reduced_to: 26  - symbol: B  # 27    coordinates: [  0.408142100000000,  0.763619350000000,  0.205506910000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 28    coordinates: [  0.503017120000000,  0.904288050000000,  0.686326830000000 ]    mass: 10.811000    reduced_to: 28  - symbol: B  # 29    coordinates: [  0.400452100000000,  0.568991260000000,  0.648840780000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 30    coordinates: [  0.332159190000000,  0.639301450000000,  0.453343650000000 ]    mass: 10.811000    reduced_to: 30  - symbol: B  # 31    coordinates: [  0.496982880000000,  0.904288050000000,  0.813673170000000 ]    mass: 10.811000    reduced_to: 31  - symbol: B  # 32    coordinates: [  0.400452100000000,  0.431008740000000,  0.148840780000000 ]    mass: 10.811000    reduced_to: 32  - symbol: B  # 33    coordinates: [  0.717942550000000,  0.927038040000000,  0.675385130000000 ]    mass: 10.811000    reduced_to: 33  - symbol: B  # 34    coordinates: [  0.408142100000000,  0.236380650000000,  0.705506910000000 ]    mass: 10.811000    reduced_to: 34  - symbol: B  # 35    coordinates: [  0.394661630000000,  0.761788560000000,  0.554169500000000 ]    mass: 10.811000    reduced_to: 35  - symbol: B  # 36    coordinates: [  0.621828070000000,  0.828380230000000,  0.578287010000000 ]    mass: 10.811000    reduced_to: 36  - symbol: B  # 37    coordinates: [  0.121828070000000,  0.671619770000000,  0.078287010000000 ]    mass: 10.811000    reduced_to: 37  - symbol: B  # 38    coordinates: [  0.503017120000000,  0.095711950000000,  0.186326830000000 ]    mass: 10.811000    reduced_to: 38  - symbol: B  # 39    coordinates: [  0.167840810000000,  0.139301450000000,  0.046656350000000 ]    mass: 10.811000    reduced_to: 39  - symbol: B  # 40    coordinates: [  0.605338370000000,  0.238211440000000,  0.445830500000000 ]    mass: 10.811000    reduced_to: 40  - symbol: B  # 41    coordinates: [  0.782057450000000,  0.427038040000000,  0.824614870000000 ]    mass: 10.811000    reduced_to: 41  - symbol: B  # 42    coordinates: [  0.878171930000000,  0.328380230000000,  0.921712990000000 ]    mass: 10.811000    reduced_to: 42  - symbol: B  # 43    coordinates: [  0.599547900000000,  0.431008740000000,  0.351159220000000 ]    mass: 10.811000    reduced_to: 43  - symbol: B  # 44    coordinates: [  0.282057450000000,  0.072961960000000,  0.324614870000000 ]    mass: 10.811000    reduced_to: 44  - symbol: B  # 45    coordinates: [  0.091857900000000,  0.736380650000000,  0.794493090000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 46    coordinates: [  0.894661630000000,  0.738211440000000,  0.054169500000000 ]    mass: 10.811000    reduced_to: 18  - symbol: B  # 47    coordinates: [  0.167840810000000,  0.860698550000000,  0.546656350000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 48    coordinates: [  0.099547900000000,  0.068991260000000,  0.851159220000000 ]    mass: 10.811000    reduced_to: 20  - symbol: B  # 49    coordinates: [  0.105338370000000,  0.261788560000000,  0.945830500000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 50    coordinates: [  0.878171930000000,  0.671619770000000,  0.421712990000000 ]    mass: 10.811000    reduced_to: 22  - symbol: B  # 51    coordinates: [  0.091857900000000,  0.263619350000000,  0.294493090000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 52    coordinates: [  0.717942550000000,  0.072961960000000,  0.175385130000000 ]    mass: 10.811000    reduced_to: 24  - symbol: B  # 53    coordinates: [  0.332159190000000,  0.360698550000000,  0.953343650000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 54    coordinates: [  0.996982880000000,  0.595711950000000,  0.313673170000000 ]    mass: 10.811000    reduced_to: 26  - symbol: B  # 55    coordinates: [  0.908142100000000,  0.263619350000000,  0.205506910000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 56    coordinates: [  0.003017120000000,  0.404288050000000,  0.686326830000000 ]    mass: 10.811000    reduced_to: 28  - symbol: B  # 57    coordinates: [  0.900452100000000,  0.068991260000000,  0.648840780000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 58    coordinates: [  0.832159190000000,  0.139301450000000,  0.453343650000000 ]    mass: 10.811000    reduced_to: 30  - symbol: B  # 59    coordinates: [  0.996982880000000,  0.404288050000000,  0.813673170000000 ]    mass: 10.811000    reduced_to: 31  - symbol: B  # 60    coordinates: [  0.900452100000000,  0.931008740000000,  0.148840780000000 ]    mass: 10.811000    reduced_to: 32  - symbol: B  # 61    coordinates: [  0.217942550000000,  0.427038040000000,  0.675385130000000 ]    mass: 10.811000    reduced_to: 33  - symbol: B  # 62    coordinates: [  0.908142100000000,  0.736380650000000,  0.705506910000000 ]    mass: 10.811000    reduced_to: 34  - symbol: B  # 63    coordinates: [  0.894661630000000,  0.261788560000000,  0.554169500000000 ]    mass: 10.811000    reduced_to: 35  - symbol: B  # 64    coordinates: [  0.121828070000000,  0.328380230000000,  0.578287010000000 ]    mass: 10.811000    reduced_to: 36  - symbol: B  # 65    coordinates: [  0.621828070000000,  0.171619770000000,  0.078287010000000 ]    mass: 10.811000    reduced_to: 37  - symbol: B  # 66    coordinates: [  0.003017120000000,  0.595711950000000,  0.186326830000000 ]    mass: 10.811000    reduced_to: 38  - symbol: B  # 67    coordinates: [  0.667840810000000,  0.639301450000000,  0.046656350000000 ]    mass: 10.811000    reduced_to: 39  - symbol: B  # 68    coordinates: [  0.105338370000000,  0.738211440000000,  0.445830500000000 ]    mass: 10.811000    reduced_to: 40  - symbol: B  # 69    coordinates: [  0.282057450000000,  0.927038040000000,  0.824614870000000 ]    mass: 10.811000    reduced_to: 41  - symbol: B  # 70    coordinates: [  0.378171930000000,  0.828380230000000,  0.921712990000000 ]    mass: 10.811000    reduced_to: 42  - symbol: B  # 71    coordinates: [  0.099547900000000,  0.931008740000000,  0.351159220000000 ]    mass: 10.811000    reduced_to: 43  - symbol: B  # 72    coordinates: [  0.782057450000000,  0.572961960000000,  0.324614870000000 ]    mass: 10.811000    reduced_to: 44  - symbol: O  # 73    coordinates: [  0.498731560000000,  0.899132760000000,  0.926039140000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.608846280000000,  0.015123230000000,  0.690730560000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 75    coordinates: [  0.693600630000000,  0.795124010000000,  0.627617120000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.500000000000000,  0.697801450000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.385753580000000,  0.592716710000000,  0.590685720000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.709238160000000,  0.097143500000000,  0.451537820000000 ]    mass: 15.999400    reduced_to: 78  - symbol: O  # 79    coordinates: [  0.497034030000000,  0.693996140000000,  0.822722500000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.784826560000000,  0.788684320000000,  0.717331950000000 ]    mass: 15.999400    reduced_to: 80  - symbol: O  # 81    coordinates: [  0.399894310000000,  0.990728610000000,  0.193227080000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.614246420000000,  0.592716710000000,  0.909314280000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 83    coordinates: [  0.806399370000000,  0.295124010000000,  0.872382880000000 ]    mass: 15.999400    reduced_to: 83  - symbol: O  # 84    coordinates: [  0.600105690000000,  0.009271390000000,  0.806772920000000 ]    mass: 15.999400    reduced_to: 84  - symbol: O  # 85    coordinates: [  0.616521840000000,  0.354816730000000,  0.591155750000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 86    coordinates: [  0.498731560000000,  0.100867240000000,  0.426039140000000 ]    mass: 15.999400    reduced_to: 86  - symbol: O  # 87    coordinates: [  0.385753580000000,  0.407283290000000,  0.090685720000000 ]    mass: 15.999400    reduced_to: 87  - symbol: O  # 88    coordinates: [  0.500000000000000,  0.302198550000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 88  - symbol: O  # 89    coordinates: [  0.290761840000000,  0.902856500000000,  0.548462180000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 90    coordinates: [  0.108846280000000,  0.484876770000000,  0.190730560000000 ]    mass: 15.999400    reduced_to: 90  - symbol: O  # 91    coordinates: [  0.410934070000000,  0.670541360000000,  0.501851760000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 92    coordinates: [  0.790563280000000,  0.111739550000000,  0.669345910000000 ]    mass: 15.999400    reduced_to: 92  - symbol: O  # 93    coordinates: [  0.436822300000000,  0.347048110000000,  0.657970870000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 94    coordinates: [  0.215173440000000,  0.211315680000000,  0.282668050000000 ]    mass: 15.999400    reduced_to: 94  - symbol: O  # 95    coordinates: [  0.383478160000000,  0.645183270000000,  0.408844250000000 ]    mass: 15.999400    reduced_to: 95  - symbol: O  # 96    coordinates: [  0.497034030000000,  0.306003860000000,  0.322722500000000 ]    mass: 15.999400    reduced_to: 96  - symbol: O  # 97    coordinates: [  0.709436720000000,  0.611739550000000,  0.830654090000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 98    coordinates: [  0.193600630000000,  0.704875990000000,  0.127617120000000 ]    mass: 15.999400    reduced_to: 98  - symbol: O  # 99    coordinates: [  0.391153720000000,  0.984876770000000,  0.309269440000000 ]    mass: 15.999400    reduced_to: 99  - symbol: O  # 100    coordinates: [  0.501268440000000,  0.899132760000000,  0.573960860000000 ]    mass: 15.999400    reduced_to: 100  - symbol: O  # 101    coordinates: [  0.614246420000000,  0.407283290000000,  0.409314280000000 ]    mass: 15.999400    reduced_to: 101  - symbol: O  # 102    coordinates: [  0.501268440000000,  0.100867240000000,  0.073960860000000 ]    mass: 15.999400    reduced_to: 102  - symbol: O  # 103    coordinates: [  0.589065930000000,  0.670541360000000,  0.998148240000000 ]    mass: 15.999400    reduced_to: 103  - symbol: O  # 104    coordinates: [  0.589065930000000,  0.329458640000000,  0.498148240000000 ]    mass: 15.999400    reduced_to: 104  - symbol: O  # 105    coordinates: [  0.410934070000000,  0.329458640000000,  0.001851760000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 106    coordinates: [  0.290563280000000,  0.388260450000000,  0.169345910000000 ]    mass: 15.999400    reduced_to: 106  - symbol: O  # 107    coordinates: [  0.284826560000000,  0.711315680000000,  0.217331950000000 ]    mass: 15.999400    reduced_to: 107  - symbol: O  # 108    coordinates: [  0.502965970000000,  0.306003860000000,  0.177277500000000 ]    mass: 15.999400    reduced_to: 108  - symbol: O  # 109    coordinates: [  0.709238160000000,  0.902856500000000,  0.951537820000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 110    coordinates: [  0.600105690000000,  0.990728610000000,  0.306772920000000 ]    mass: 15.999400    reduced_to: 110  - symbol: O  # 111    coordinates: [  0.502965970000000,  0.693996140000000,  0.677277500000000 ]    mass: 15.999400    reduced_to: 111  - symbol: O  # 112    coordinates: [  0.116521840000000,  0.145183270000000,  0.091155750000000 ]    mass: 15.999400    reduced_to: 112  - symbol: O  # 113    coordinates: [  0.290761840000000,  0.097143500000000,  0.048462180000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 114    coordinates: [  0.563177700000000,  0.652951890000000,  0.342029130000000 ]    mass: 15.999400    reduced_to: 114  - symbol: O  # 115    coordinates: [  0.306399370000000,  0.204875990000000,  0.372382880000000 ]    mass: 15.999400    reduced_to: 115  - symbol: O  # 116    coordinates: [  0.715173440000000,  0.288684320000000,  0.782668050000000 ]    mass: 15.999400    reduced_to: 116  - symbol: O  # 117    coordinates: [  0.172215970000000,  0.712178030000000,  0.035048300000000 ]    mass: 15.999400    reduced_to: 117  - symbol: O  # 118    coordinates: [  0.672215970000000,  0.787821970000000,  0.535048300000000 ]    mass: 15.999400    reduced_to: 118  - symbol: O  # 119    coordinates: [  0.883478160000000,  0.854816730000000,  0.908844250000000 ]    mass: 15.999400    reduced_to: 119  - symbol: O  # 120    coordinates: [  0.399894310000000,  0.009271390000000,  0.693227080000000 ]    mass: 15.999400    reduced_to: 120  - symbol: O  # 121    coordinates: [  0.327784030000000,  0.212178030000000,  0.464951700000000 ]    mass: 15.999400    reduced_to: 121  - symbol: O  # 122    coordinates: [  0.209436720000000,  0.888260450000000,  0.330654090000000 ]    mass: 15.999400    reduced_to: 122  - symbol: O  # 123    coordinates: [  0.436822300000000,  0.652951890000000,  0.157970870000000 ]    mass: 15.999400    reduced_to: 123  - symbol: O  # 124    coordinates: [  0.563177700000000,  0.347048110000000,  0.842029130000000 ]    mass: 15.999400    reduced_to: 124  - symbol: O  # 125    coordinates: [  0.891153720000000,  0.515123230000000,  0.809269440000000 ]    mass: 15.999400    reduced_to: 125  - symbol: O  # 126    coordinates: [  0.827784030000000,  0.287821970000000,  0.964951700000000 ]    mass: 15.999400    reduced_to: 126  - symbol: O  # 127    coordinates: [  0.998731560000000,  0.399132760000000,  0.926039140000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 128    coordinates: [  0.108846280000000,  0.515123230000000,  0.690730560000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 129    coordinates: [  0.193600630000000,  0.295124010000000,  0.627617120000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 130    coordinates: [  0.000000000000000,  0.197801450000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 131    coordinates: [  0.885753580000000,  0.092716710000000,  0.590685720000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 132    coordinates: [  0.209238160000000,  0.597143500000000,  0.451537820000000 ]    mass: 15.999400    reduced_to: 78  - symbol: O  # 133    coordinates: [  0.997034030000000,  0.193996140000000,  0.822722500000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 134    coordinates: [  0.284826560000000,  0.288684320000000,  0.717331950000000 ]    mass: 15.999400    reduced_to: 80  - symbol: O  # 135    coordinates: [  0.899894310000000,  0.490728610000000,  0.193227080000000 ]    mass: 15.999400    reduced_to: 81  - 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