# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/45a5e500-0eb0-4c08-ba15-e9b8c8752538/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 Ba4Ga2O7 / P2_1/c (14) / materials id 30198](https://mdr.nims.go.jp/datasets/de1df61e-76f6-48ef-8454-a1bdb4eac5de)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    17.745156000000001,     0.000000000000000,    -0.048530390000000 ] # a  - [     0.000000000000000,    10.702320990000000,     0.000000000000000 ] # b  - [    -1.063212920000000,     0.000000000000000,     7.233239900000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.426770740000000,  0.563808430000000,  0.845663990000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.573229260000000,  0.063808430000000,  0.654336010000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.573229260000000,  0.436191570000000,  0.154336010000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.426770740000000,  0.936191570000000,  0.345663990000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.008228750000000,  0.857815010000000,  0.672977080000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.991771250000000,  0.357815010000000,  0.827022920000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.991771250000000,  0.142184990000000,  0.327022920000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.008228750000000,  0.642184990000000,  0.172977080000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.250603550000000,  0.063623470000000,  0.623877930000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.749396450000000,  0.563623470000000,  0.876122070000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.749396450000000,  0.936376530000000,  0.376122070000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.250603550000000,  0.436376530000000,  0.123877930000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.103564100000000,  0.574235970000000,  0.833415390000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.896435900000000,  0.074235970000000,  0.666584610000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.896435900000000,  0.425764030000000,  0.166584610000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.103564100000000,  0.925764030000000,  0.333415390000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.291773140000000,  0.785800800000000,  0.729644620000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.708226860000000,  0.285800800000000,  0.770355380000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.708226860000000,  0.214199200000000,  0.270355380000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.291773140000000,  0.714199200000000,  0.229644620000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.139682230000000,  0.314334650000000,  0.689189100000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.860317770000000,  0.814334650000000,  0.810810900000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.860317770000000,  0.685665350000000,  0.310810900000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.139682230000000,  0.185665350000000,  0.189189100000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.357634180000000,  0.008377110000000,  0.958765600000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.642365820000000,  0.508377110000000,  0.541234400000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.642365820000000,  0.991622890000000,  0.041234400000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.357634180000000,  0.491622890000000,  0.458765600000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.339088060000000,  0.329656730000000,  0.788383570000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.660911940000000,  0.829656730000000,  0.711616430000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.660911940000000,  0.670343270000000,  0.211616430000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.339088060000000,  0.170343270000000,  0.288383570000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.508714870000000,  0.671170570000000,  0.335699150000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.491285130000000,  0.171170570000000,  0.164300850000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.491285130000000,  0.328829430000000,  0.664300850000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.508714870000000,  0.828829430000000,  0.835699150000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.187697560000000,  0.960281560000000,  0.937572900000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.812302440000000,  0.460281560000000,  0.562427100000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.812302440000000,  0.039718440000000,  0.062427100000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.187697560000000,  0.539718440000000,  0.437572900000000 ]    mass: 15.999400  - symbol: Ga # 43    coordinates: [  0.066097540000000,  0.431101480000000,  0.705391990000000 ]    mass: 69.723000  - symbol: Ga # 44    coordinates: [  0.933902460000000,  0.931101480000000,  0.794608010000000 ]    mass: 69.723000  - symbol: Ga # 45    coordinates: [  0.933902460000000,  0.568898520000000,  0.294608010000000 ]    mass: 69.723000  - symbol: Ga # 46    coordinates: [  0.066097540000000,  0.068898520000000,  0.205391990000000 ]    mass: 69.723000  - symbol: Ga # 47    coordinates: [  0.409163070000000,  0.072843590000000,  0.187796490000000 ]    mass: 69.723000  - symbol: Ga # 48    coordinates: [  0.590836930000000,  0.572843590000000,  0.312203510000000 ]    mass: 69.723000  - symbol: Ga # 49    coordinates: [  0.590836930000000,  0.927156410000000,  0.812203510000000 ]    mass: 69.723000  - symbol: Ga # 50    coordinates: [  0.409163070000000,  0.427156410000000,  0.687796490000000 ]    mass: 69.723000  - symbol: Ga # 51    coordinates: [  0.267419490000000,  0.940816360000000,  0.805117810000000 ]    mass: 69.723000  - symbol: Ga # 52    coordinates: [  0.732580510000000,  0.440816360000000,  0.694882190000000 ]    mass: 69.723000  - symbol: Ga # 53    coordinates: [  0.732580510000000,  0.059183640000000,  0.194882190000000 ]    mass: 69.723000  - symbol: Ga # 54    coordinates: [  0.267419490000000,  0.559183640000000,  0.305117810000000 ]    mass: 69.723000  - symbol: Ba # 55    coordinates: [  0.242789860000000,  0.212505500000000,  0.962960170000000 ]    mass: 137.327000  - symbol: Ba # 56    coordinates: [  0.757210140000000,  0.712505500000000,  0.537039830000000 ]    mass: 137.327000  - symbol: Ba # 57    coordinates: [  0.757210140000000,  0.787494500000000,  0.037039830000000 ]    mass: 137.327000  - symbol: Ba # 58    coordinates: [  0.242789860000000,  0.287494500000000,  0.462960170000000 ]    mass: 137.327000  - symbol: Ba # 59    coordinates: [  0.407512030000000,  0.731670070000000,  0.543387050000000 ]    mass: 137.327000  - symbol: Ba # 60    coordinates: [  0.592487970000000,  0.231670070000000,  0.956612950000000 ]    mass: 137.327000  - symbol: Ba # 61    coordinates: [  0.592487970000000,  0.268329930000000,  0.456612950000000 ]    mass: 137.327000  - symbol: Ba # 62    coordinates: [  0.407512030000000,  0.768329930000000,  0.043387050000000 ]    mass: 137.327000  - symbol: Ba # 63    coordinates: [  0.089780530000000,  0.710085850000000,  0.499393800000000 ]    mass: 137.327000  - symbol: Ba # 64    coordinates: [  0.910219470000000,  0.210085850000000,  0.000606200000000 ]    mass: 137.327000  - symbol: Ba # 65    coordinates: [  0.910219470000000,  0.289914150000000,  0.500606200000000 ]    mass: 137.327000  - symbol: Ba # 66    coordinates: [  0.089780530000000,  0.789914150000000,  0.999393800000000 ]    mass: 137.327000  - symbol: Ba # 67    coordinates: [  0.417788370000000,  0.104196900000000,  0.657464250000000 ]    mass: 137.327000  - symbol: Ba # 68    coordinates: [  0.582211630000000,  0.604196900000000,  0.842535750000000 ]    mass: 137.327000  - symbol: Ba # 69    coordinates: [  0.582211630000000,  0.895803100000000,  0.342535750000000 ]    mass: 137.327000  - symbol: Ba # 70    coordinates: [  0.417788370000000,  0.395803100000000,  0.157464250000000 ]    mass: 137.327000  - symbol: Ba # 71    coordinates: [  0.251036610000000,  0.552024680000000,  0.802380870000000 ]    mass: 137.327000  - symbol: Ba # 72    coordinates: [  0.748963390000000,  0.052024680000000,  0.697619130000000 ]    mass: 137.327000  - symbol: Ba # 73    coordinates: [  0.748963390000000,  0.447975320000000,  0.197619130000000 ]    mass: 137.327000  - symbol: Ba # 74    coordinates: [  0.251036610000000,  0.947975320000000,  0.302380870000000 ]    mass: 137.327000  - symbol: Ba # 75    coordinates: [  0.088281870000000,  0.073826080000000,  0.657810010000000 ]    mass: 137.327000  - symbol: Ba # 76    coordinates: [  0.911718130000000,  0.573826080000000,  0.842189990000000 ]    mass: 137.327000  - symbol: Ba # 77    coordinates: [  0.911718130000000,  0.926173920000000,  0.342189990000000 ]    mass: 137.327000  - symbol: Ba # 78    coordinates: [  0.088281870000000,  0.426173920000000,  0.157810010000000 ]    mass: 137.327000  reciprocal_lattice: # without 2pi  - [     0.056376070027173,     0.000000000000000,     0.008286710638716 ] # a*  - [     0.000000000000000,     0.093437675896133,     0.000000000000000 ] # b*  - [     0.000378247189767,     0.000000000000000,     0.138306232218167 ] # c*unit_cell:  lattice:  - [    17.745156000000001,     0.000000000000000,    -0.048530390000000 ] # a  - [     0.000000000000000,    10.702320990000000,     0.000000000000000 ] # b  - [    -1.063212920000000,     0.000000000000000,     7.233239900000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.426770740000000,  0.563808430000000,  0.845663990000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.573229260000000,  0.063808430000000,  0.654336010000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.573229260000000,  0.436191570000000,  0.154336010000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.426770740000000,  0.936191570000000,  0.345663990000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.008228750000000,  0.857815010000000,  0.672977080000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.991771250000000,  0.357815010000000,  0.827022920000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.991771250000000,  0.142184990000000,  0.327022920000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.008228750000000,  0.642184990000000,  0.172977080000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.250603550000000,  0.063623470000000,  0.623877930000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.749396450000000,  0.563623470000000,  0.876122070000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.749396450000000,  0.936376530000000,  0.376122070000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.250603550000000,  0.436376530000000,  0.123877930000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.103564100000000,  0.574235970000000,  0.833415390000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.896435900000000,  0.074235970000000,  0.666584610000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.896435900000000,  0.425764030000000,  0.166584610000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.103564100000000,  0.925764030000000,  0.333415390000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.291773140000000,  0.785800800000000,  0.729644620000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.708226860000000,  0.285800800000000,  0.770355380000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.708226860000000,  0.214199200000000,  0.270355380000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.291773140000000,  0.714199200000000,  0.229644620000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.139682230000000,  0.314334650000000,  0.689189100000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.860317770000000,  0.814334650000000,  0.810810900000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.860317770000000,  0.685665350000000,  0.310810900000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.139682230000000,  0.185665350000000,  0.189189100000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.357634180000000,  0.008377110000000,  0.958765600000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.642365820000000,  0.508377110000000,  0.541234400000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.642365820000000,  0.991622890000000,  0.041234400000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.357634180000000,  0.491622890000000,  0.458765600000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.339088060000000,  0.329656730000000,  0.788383570000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.660911940000000,  0.829656730000000,  0.711616430000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.660911940000000,  0.670343270000000,  0.211616430000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.339088060000000,  0.170343270000000,  0.288383570000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.508714870000000,  0.671170570000000,  0.335699150000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.491285130000000,  0.171170570000000,  0.164300850000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.491285130000000,  0.328829430000000,  0.664300850000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.508714870000000,  0.828829430000000,  0.835699150000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.187697560000000,  0.960281560000000,  0.937572900000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.812302440000000,  0.460281560000000,  0.562427100000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.812302440000000,  0.039718440000000,  0.062427100000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.187697560000000,  0.539718440000000,  0.437572900000000 ]    mass: 15.999400    reduced_to: 42  - symbol: Ga # 43    coordinates: [  0.066097540000000,  0.431101480000000,  0.705391990000000 ]    mass: 69.723000    reduced_to: 43  - symbol: Ga # 44    coordinates: [  0.933902460000000,  0.931101480000000,  0.794608010000000 ]    mass: 69.723000    reduced_to: 44  - symbol: Ga # 45    coordinates: [  0.933902460000000,  0.568898520000000,  0.294608010000000 ]    mass: 69.723000    reduced_to: 45  - symbol: Ga # 46    coordinates: [  0.066097540000000,  0.068898520000000,  0.205391990000000 ]    mass: 69.723000    reduced_to: 46  - symbol: Ga # 47    coordinates: [  0.409163070000000,  0.072843590000000,  0.187796490000000 ]    mass: 69.723000    reduced_to: 47  - symbol: Ga # 48    coordinates: [  0.590836930000000,  0.572843590000000,  0.312203510000000 ]    mass: 69.723000    reduced_to: 48  - symbol: Ga # 49    coordinates: [  0.590836930000000,  0.927156410000000,  0.812203510000000 ]    mass: 69.723000    reduced_to: 49  - symbol: Ga # 50    coordinates: [  0.409163070000000,  0.427156410000000,  0.687796490000000 ]    mass: 69.723000    reduced_to: 50  - symbol: Ga # 51    coordinates: [  0.267419490000000,  0.940816360000000,  0.805117810000000 ]    mass: 69.723000    reduced_to: 51  - symbol: Ga # 52    coordinates: [  0.732580510000000,  0.440816360000000,  0.694882190000000 ]    mass: 69.723000    reduced_to: 52  - symbol: Ga # 53    coordinates: [  0.732580510000000,  0.059183640000000,  0.194882190000000 ]    mass: 69.723000    reduced_to: 53  - symbol: Ga # 54    coordinates: [  0.267419490000000,  0.559183640000000,  0.305117810000000 ]    mass: 69.723000    reduced_to: 54  - symbol: Ba # 55    coordinates: [  0.242789860000000,  0.212505500000000,  0.962960170000000 ]    mass: 137.327000    reduced_to: 55  - symbol: Ba # 56    coordinates: [  0.757210140000000,  0.712505500000000,  0.537039830000000 ]    mass: 137.327000    reduced_to: 56  - symbol: Ba # 57    coordinates: [  0.757210140000000,  0.787494500000000,  0.037039830000000 ]    mass: 137.327000    reduced_to: 57  - symbol: Ba # 58    coordinates: [  0.242789860000000,  0.287494500000000,  0.462960170000000 ]    mass: 137.327000    reduced_to: 58  - symbol: Ba # 59    coordinates: [  0.407512030000000,  0.731670070000000,  0.543387050000000 ]    mass: 137.327000    reduced_to: 59  - symbol: Ba # 60    coordinates: [  0.592487970000000,  0.231670070000000,  0.956612950000000 ]    mass: 137.327000    reduced_to: 60  - symbol: Ba # 61    coordinates: [  0.592487970000000,  0.268329930000000,  0.456612950000000 ]    mass: 137.327000    reduced_to: 61  - symbol: Ba # 62    coordinates: [  0.407512030000000,  0.768329930000000,  0.043387050000000 ]    mass: 137.327000    reduced_to: 62  - symbol: Ba # 63    coordinates: [  0.089780530000000,  0.710085850000000,  0.499393800000000 ]    mass: 137.327000    reduced_to: 63  - symbol: Ba # 64    coordinates: [  0.910219470000000,  0.210085850000000,  0.000606200000000 ]    mass: 137.327000    reduced_to: 64  - symbol: Ba # 65    coordinates: [  0.910219470000000,  0.289914150000000,  0.500606200000000 ]    mass: 137.327000    reduced_to: 65  - symbol: Ba # 66    coordinates: [  0.089780530000000,  0.789914150000000,  0.999393800000000 ]    mass: 137.327000    reduced_to: 66  - symbol: Ba # 67    coordinates: [  0.417788370000000,  0.104196900000000,  0.657464250000000 ]    mass: 137.327000    reduced_to: 67  - symbol: Ba # 68    coordinates: [  0.582211630000000,  0.604196900000000,  0.842535750000000 ]    mass: 137.327000    reduced_to: 68  - symbol: Ba # 69    coordinates: [  0.582211630000000,  0.895803100000000,  0.342535750000000 ]    mass: 137.327000    reduced_to: 69  - symbol: Ba # 70    coordinates: [  0.417788370000000,  0.395803100000000,  0.157464250000000 ]    mass: 137.327000    reduced_to: 70  - symbol: Ba # 71    coordinates: [  0.251036610000000,  0.552024680000000,  0.802380870000000 ]    mass: 137.327000    reduced_to: 71  - symbol: Ba # 72    coordinates: [  0.748963390000000,  0.052024680000000,  0.697619130000000 ]    mass: 137.327000    reduced_to: 72  - symbol: Ba # 73    coordinates: [  0.748963390000000,  0.447975320000000,  0.197619130000000 ]    mass: 137.327000    reduced_to: 73  - symbol: Ba # 74    coordinates: [  0.251036610000000,  0.947975320000000,  0.302380870000000 ]    mass: 137.327000    reduced_to: 74  - 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symbol: O  # 35    coordinates: [  0.508714870000000,  0.671170570000000,  0.335699150000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.491285130000000,  0.171170570000000,  0.164300850000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.491285130000000,  0.328829430000000,  0.664300850000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.508714870000000,  0.828829430000000,  0.835699150000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.187697560000000,  0.960281560000000,  0.937572900000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.812302440000000,  0.460281560000000,  0.562427100000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.812302440000000,  0.039718440000000,  0.062427100000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.187697560000000,  0.539718440000000,  0.437572900000000 ]    mass: 15.999400    reduced_to: 42  - symbol: Ga # 43    coordinates: [  0.066097540000000,  0.431101480000000,  0.705391990000000 ]    mass: 69.723000    reduced_to: 43  - symbol: Ga # 44    coordinates: [  0.933902460000000,  0.931101480000000,  0.794608010000000 ]    mass: 69.723000    reduced_to: 44  - symbol: Ga # 45    coordinates: [  0.933902460000000,  0.568898520000000,  0.294608010000000 ]    mass: 69.723000    reduced_to: 45  - symbol: Ga # 46    coordinates: [  0.066097540000000,  0.068898520000000,  0.205391990000000 ]    mass: 69.723000    reduced_to: 46  - symbol: Ga # 47    coordinates: [  0.409163070000000,  0.072843590000000,  0.187796490000000 ]    mass: 69.723000    reduced_to: 47  - symbol: Ga # 48    coordinates: [  0.590836930000000,  0.572843590000000,  0.312203510000000 ]    mass: 69.723000    reduced_to: 48  - symbol: Ga # 49    coordinates: [  0.590836930000000,  0.927156410000000,  0.812203510000000 ]    mass: 69.723000    reduced_to: 49  - symbol: Ga # 50    coordinates: [  0.409163070000000,  0.427156410000000,  0.687796490000000 ]    mass: 69.723000    reduced_to: 50  - symbol: Ga # 51    coordinates: [  0.267419490000000,  0.940816360000000,  0.805117810000000 ]    mass: 69.723000    reduced_to: 51  - symbol: Ga # 52    coordinates: [  0.732580510000000,  0.440816360000000,  0.694882190000000 ]    mass: 69.723000    reduced_to: 52  - symbol: Ga # 53    coordinates: [  0.732580510000000,  0.059183640000000,  0.194882190000000 ]    mass: 69.723000    reduced_to: 53  - symbol: Ga # 54    coordinates: [  0.267419490000000,  0.559183640000000,  0.305117810000000 ]    mass: 69.723000    reduced_to: 54  - symbol: Ba # 55    coordinates: [  0.242789860000000,  0.212505500000000,  0.962960170000000 ]    mass: 137.327000    reduced_to: 55  - symbol: Ba # 56    coordinates: [  0.757210140000000,  0.712505500000000,  0.537039830000000 ]    mass: 137.327000    reduced_to: 56  - symbol: Ba # 57    coordinates: [  0.757210140000000,  0.787494500000000,  0.037039830000000 ]    mass: 137.327000    reduced_to: 57  - symbol: Ba # 58    coordinates: [  0.242789860000000,  0.287494500000000,  0.462960170000000 ]    mass: 137.327000    reduced_to: 58  - symbol: Ba # 59    coordinates: [  0.407512030000000,  0.731670070000000,  0.543387050000000 ]    mass: 137.327000    reduced_to: 59  - symbol: Ba # 60    coordinates: [  0.592487970000000,  0.231670070000000,  0.956612950000000 ]    mass: 137.327000    reduced_to: 60  - symbol: Ba # 61    coordinates: [  0.592487970000000,  0.268329930000000,  0.456612950000000 ]    mass: 137.327000    reduced_to: 61  - symbol: Ba # 62    coordinates: [  0.407512030000000,  0.768329930000000,  0.043387050000000 ]    mass: 137.327000    reduced_to: 62  - symbol: Ba # 63    coordinates: [  0.089780530000000,  0.710085850000000,  0.499393800000000 ]    mass: 137.327000    reduced_to: 63  - symbol: Ba # 64    coordinates: [  0.910219470000000,  0.210085850000000,  0.000606200000000 ]    mass: 137.327000    reduced_to: 64  - symbol: Ba # 65    coordinates: [  0.910219470000000,  0.289914150000000,  0.500606200000000 ]    mass: 137.327000    reduced_to: 65  - symbol: Ba # 66    coordinates: [  0.089780530000000,  0.789914150000000,  0.999393800000000 ]    mass: 137.327000    reduced_to: 66  - 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