# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9cee0d39-82f9-40fe-9474-d52b23823647/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 MgBP(H3O4)2 / R-3c (167) / materials id 758868](https://mdr.nims.go.jp/datasets/fe3d8ae2-65ea-4989-8c3d-544fcc58a037)

## 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: "R-3c"  number: 167  Hall_symbol: "-R 3 2\"c"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.424261333333340,     4.286399283333329,     4.609381086666661 ] # a  - [    -7.424261326666659,     4.286399283333329,     4.609381086666661 ] # b  - [    -0.000000006666659,    -8.572798566666670,     4.609381086666661 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.249405960000000,  0.750000010000001,  0.250594040000000 ]    mass: 24.305000  - symbol: Mg # 2    coordinates: [  0.250000000000000,  0.749405950000002,  0.750594040000000 ]    mass: 24.305000  - symbol: Mg # 3    coordinates: [  0.749405960000000,  0.750594030000002,  0.250000000000000 ]    mass: 24.305000  - symbol: Mg # 4    coordinates: [  0.250594040000000,  0.249405970000001,  0.750000000000000 ]    mass: 24.305000  - symbol: Mg # 5    coordinates: [  0.750000000000000,  0.250594050000001,  0.249405960000000 ]    mass: 24.305000  - symbol: Mg # 6    coordinates: [  0.750594040000000,  0.249999990000002,  0.749405960000000 ]    mass: 24.305000  - symbol: B  # 7    coordinates: [  0.557080440000000,  0.942919560000002,  0.750000000000000 ]    mass: 10.811000  - symbol: B  # 8    coordinates: [  0.057080440000000,  0.250000000000001,  0.442919560000000 ]    mass: 10.811000  - symbol: B  # 9    coordinates: [  0.250000000000000,  0.442919560000001,  0.057080440000000 ]    mass: 10.811000  - symbol: B  # 10    coordinates: [  0.942919560000000,  0.750000000000002,  0.557080440000000 ]    mass: 10.811000  - symbol: B  # 11    coordinates: [  0.750000000000000,  0.557080440000002,  0.942919560000000 ]    mass: 10.811000  - symbol: B  # 12    coordinates: [  0.442919560000000,  0.057080440000001,  0.250000000000000 ]    mass: 10.811000  - symbol: P  # 13    coordinates: [  0.059176940000000,  0.440823060000001,  0.250000000000000 ]    mass: 30.973762  - symbol: P  # 14    coordinates: [  0.559176940000000,  0.750000000000002,  0.940823060000000 ]    mass: 30.973762  - symbol: P  # 15    coordinates: [  0.750000000000000,  0.940823060000002,  0.559176940000000 ]    mass: 30.973762  - symbol: P  # 16    coordinates: [  0.440823060000000,  0.250000000000001,  0.059176940000000 ]    mass: 30.973762  - symbol: P  # 17    coordinates: [  0.250000000000000,  0.059176940000001,  0.440823060000000 ]    mass: 30.973762  - symbol: P  # 18    coordinates: [  0.940823060000000,  0.559176940000002,  0.750000000000000 ]    mass: 30.973762  - symbol: H  # 19    coordinates: [  0.016085010000000,  0.842707280000001,  0.136003120000000 ]    mass: 1.007940  - symbol: H  # 20    coordinates: [  0.157292710000000,  0.863996890000002,  0.983914990000000 ]    mass: 1.007940  - symbol: H  # 21    coordinates: [  0.136262880000000,  0.832435630000001,  0.523403450000000 ]    mass: 1.007940  - symbol: H  # 22    coordinates: [  0.292838350000000,  0.977339060000002,  0.980567670000000 ]    mass: 1.007940  - symbol: H  # 23    coordinates: [  0.019432330000000,  0.707161640000001,  0.022660950000000 ]    mass: 1.007940  - symbol: H  # 24    coordinates: [  0.363737130000000,  0.976596540000002,  0.667564380000000 ]    mass: 1.007940  - symbol: H  # 25    coordinates: [  0.476596550000000,  0.863737110000001,  0.167564380000000 ]    mass: 1.007940  - symbol: H  # 26    coordinates: [  0.207161660000000,  0.519432320000001,  0.522660950000000 ]    mass: 1.007940  - symbol: H  # 27    coordinates: [  0.477339050000000,  0.792838360000002,  0.480567660000000 ]    mass: 1.007940  - symbol: H  # 28    coordinates: [  0.332435620000000,  0.636262880000001,  0.023403450000000 ]    mass: 1.007940  - symbol: H  # 29    coordinates: [  0.363996880000000,  0.657292720000001,  0.483914980000000 ]    mass: 1.007940  - symbol: H  # 30    coordinates: [  0.167564380000000,  0.476596540000002,  0.863737120000000 ]    mass: 1.007940  - symbol: H  # 31    coordinates: [  0.023403450000000,  0.332435630000001,  0.636262870000000 ]    mass: 1.007940  - symbol: H  # 32    coordinates: [  0.342707290000000,  0.516085010000001,  0.636003120000000 ]    mass: 1.007940  - symbol: H  # 33    coordinates: [  0.516085020000000,  0.636003110000002,  0.342707290000000 ]    mass: 1.007940  - symbol: H  # 34    coordinates: [  0.863996880000000,  0.983915000000002,  0.157292710000000 ]    mass: 1.007940  - symbol: H  # 35    coordinates: [  0.480567660000000,  0.477339070000002,  0.792838340000000 ]    mass: 1.007940  - symbol: H  # 36    coordinates: [  0.022660950000000,  0.019432320000001,  0.707161650000000 ]    mass: 1.007940  - symbol: H  # 37    coordinates: [  0.519432340000000,  0.522660930000001,  0.207161660000000 ]    mass: 1.007940  - symbol: H  # 38    coordinates: [  0.977339050000000,  0.980567680000002,  0.292838350000000 ]    mass: 1.007940  - symbol: H  # 39    coordinates: [  0.136003120000000,  0.016085000000001,  0.842707290000000 ]    mass: 1.007940  - symbol: H  # 40    coordinates: [  0.483914980000000,  0.363996890000001,  0.657292710000000 ]    mass: 1.007940  - symbol: H  # 41    coordinates: [  0.657292710000000,  0.483914990000002,  0.363996880000000 ]    mass: 1.007940  - symbol: H  # 42    coordinates: [  0.976596550000000,  0.667564370000002,  0.363737130000000 ]    mass: 1.007940  - symbol: H  # 43    coordinates: [  0.832435620000000,  0.523403460000001,  0.136262880000000 ]    mass: 1.007940  - symbol: H  # 44    coordinates: [  0.636003120000000,  0.342707280000002,  0.516085020000000 ]    mass: 1.007940  - symbol: H  # 45    coordinates: [  0.667564380000000,  0.363737120000002,  0.976596550000000 ]    mass: 1.007940  - symbol: H  # 46    coordinates: [  0.522660950000000,  0.207161640000001,  0.519432340000000 ]    mass: 1.007940  - symbol: H  # 47    coordinates: [  0.792838340000000,  0.480567680000002,  0.477339050000000 ]    mass: 1.007940  - symbol: H  # 48    coordinates: [  0.523403450000000,  0.136262890000002,  0.832435620000000 ]    mass: 1.007940  - symbol: H  # 49    coordinates: [  0.636262870000000,  0.023403460000001,  0.332435620000000 ]    mass: 1.007940  - symbol: H  # 50    coordinates: [  0.980567670000000,  0.292838360000002,  0.977339050000000 ]    mass: 1.007940  - symbol: H  # 51    coordinates: [  0.707161650000000,  0.022660940000001,  0.019432330000000 ]    mass: 1.007940  - symbol: H  # 52    coordinates: [  0.863737120000000,  0.167564370000002,  0.476596550000000 ]    mass: 1.007940  - symbol: H  # 53    coordinates: [  0.842707290000000,  0.136003110000001,  0.016085010000000 ]    mass: 1.007940  - symbol: H  # 54    coordinates: [  0.983914990000000,  0.157292720000002,  0.863996880000000 ]    mass: 1.007940  - symbol: O  # 55    coordinates: [  0.199672960000000,  0.899262540000001,  0.394360460000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.096408820000000,  0.790847680000001,  0.600226690000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.084550510000000,  0.788549000000001,  0.090196920000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.211451010000000,  0.909803070000002,  0.915449490000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.100737450000000,  0.605639550000002,  0.800327040000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.399773310000000,  0.903591190000001,  0.209152310000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.403591190000000,  0.899773320000002,  0.709152310000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.105639530000000,  0.600737460000001,  0.300327040000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.409803080000000,  0.711451000000001,  0.415449480000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.288548990000000,  0.584550530000001,  0.590196920000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.290847690000000,  0.596408800000001,  0.100226690000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.399262550000000,  0.699672950000002,  0.894360470000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.621125760000000,  0.887014610000002,  0.627297730000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.612985390000000,  0.878874240000002,  0.872702270000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.112985390000000,  0.372702270000001,  0.378874240000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.127297730000000,  0.387014610000000,  0.121125760000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.699672960000000,  0.894360460000002,  0.399262550000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.605639540000000,  0.800327050000002,  0.100737450000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.209152310000000,  0.399773320000001,  0.903591180000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.100226690000000,  0.290847680000001,  0.596408810000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.372702270000000,  0.378874240000001,  0.112985390000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.121125760000000,  0.127297730000000,  0.387014610000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.584550520000000,  0.590196930000002,  0.288548990000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.909803080000000,  0.915449480000002,  0.211451010000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.415449480000000,  0.409803070000001,  0.711451010000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.090196920000000,  0.084550520000001,  0.788548990000000 ]    mass: 15.999400  - symbol: O  # 81    coordinates: [  0.878874240000000,  0.872702270000002,  0.612985390000000 ]    mass: 15.999400  - symbol: O  # 82    coordinates: [  0.627297730000000,  0.621125760000002,  0.887014610000000 ]    mass: 15.999400  - symbol: O  # 83    coordinates: [  0.790847690000000,  0.600226680000001,  0.096408820000000 ]    mass: 15.999400  - symbol: O  # 84    coordinates: [  0.899773310000000,  0.709152320000002,  0.403591190000000 ]    mass: 15.999400  - symbol: O  # 85    coordinates: [  0.394360460000000,  0.199672950000001,  0.899262550000000 ]    mass: 15.999400  - symbol: O  # 86    coordinates: [  0.300327040000000,  0.105639540000001,  0.600737450000000 ]    mass: 15.999400  - symbol: O  # 87    coordinates: [  0.887014610000000,  0.627297730000002,  0.621125760000000 ]    mass: 15.999400  - symbol: O  # 88    coordinates: [  0.872702270000000,  0.612985390000003,  0.878874240000000 ]    mass: 15.999400  - symbol: O  # 89    coordinates: [  0.387014610000000,  0.121125760000001,  0.127297730000000 ]    mass: 15.999400  - symbol: O  # 90    coordinates: [  0.378874240000000,  0.112985390000001,  0.372702270000000 ]    mass: 15.999400  - symbol: O  # 91    coordinates: [  0.600737450000000,  0.300327050000001,  0.105639530000000 ]    mass: 15.999400  - symbol: O  # 92    coordinates: [  0.709152310000000,  0.403591200000002,  0.899773310000000 ]    mass: 15.999400  - symbol: O  # 93    coordinates: [  0.711451010000000,  0.415449470000002,  0.409803080000000 ]    mass: 15.999400  - symbol: O  # 94    coordinates: [  0.590196920000000,  0.288549000000001,  0.584550520000000 ]    mass: 15.999400  - symbol: O  # 95    coordinates: [  0.894360470000000,  0.399262540000002,  0.699672960000000 ]    mass: 15.999400  - symbol: O  # 96    coordinates: [  0.596408810000000,  0.100226680000001,  0.290847690000000 ]    mass: 15.999400  - symbol: O  # 97    coordinates: [  0.600226690000000,  0.096408810000002,  0.790847690000000 ]    mass: 15.999400  - symbol: O  # 98    coordinates: [  0.899262550000000,  0.394360450000001,  0.199672960000000 ]    mass: 15.999400  - symbol: O  # 99    coordinates: [  0.788548990000000,  0.090196930000001,  0.084550510000000 ]    mass: 15.999400  - symbol: O  # 100    coordinates: [  0.915449490000000,  0.211451000000002,  0.909803080000000 ]    mass: 15.999400  - symbol: O  # 101    coordinates: [  0.903591180000000,  0.209152320000001,  0.399773310000000 ]    mass: 15.999400  - symbol: O  # 102    coordinates: [  0.800327040000000,  0.100737460000001,  0.605639540000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.067346767277655,     0.038882674110698,     0.072316288687336 ] # a*  - [    -0.067346767277655,     0.038882674215442,     0.072316288687336 ] # b*  - [     0.000000000000000,    -0.077765348326140,     0.072316288687336 ] # c*unit_cell:  lattice:  - [    14.848522660000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -7.424261320000000,    12.859197849999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.828143259999999 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.832739290000000,  0.166072630000000,  0.416666670000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.666666670000000,  0.832739290000000,  0.583333330000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 3    coordinates: [  0.166072630000000,  0.333333330000000,  0.583333330000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 4    coordinates: [  0.833927370000000,  0.666666670000000,  0.416666670000000 ]    mass: 24.305000    reduced_to: 4  - symbol: Mg # 5    coordinates: [  0.333333330000000,  0.167260710000000,  0.416666670000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 6    coordinates: [  0.167260710000000,  0.833927370000000,  0.583333330000000 ]    mass: 24.305000    reduced_to: 6  - symbol: Mg # 7    coordinates: [  0.499405960000000,  0.499405960000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 8    coordinates: [  0.333333330000000,  0.166072630000000,  0.916666670000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 9    coordinates: [  0.832739290000000,  0.666666670000000,  0.916666670000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 10    coordinates: [  0.500594040000000,  0.000000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 4  - symbol: Mg # 11    coordinates: [  0.000000000000000,  0.500594040000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 12    coordinates: [  0.833927370000000,  0.167260710000000,  0.916666670000000 ]    mass: 24.305000    reduced_to: 6  - symbol: Mg # 13    coordinates: [  0.166072630000000,  0.832739290000000,  0.083333330000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 14    coordinates: [  0.000000000000000,  0.499405960000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 15    coordinates: [  0.499405960000000,  0.000000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 16    coordinates: [  0.167260710000000,  0.333333330000000,  0.083333330000000 ]    mass: 24.305000    reduced_to: 4  - symbol: Mg # 17    coordinates: [  0.666666670000000,  0.833927370000000,  0.083333330000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 18    coordinates: [  0.500594040000000,  0.500594040000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 6  - symbol: B  # 19    coordinates: [  0.807080440000000,  0.000000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 20    coordinates: [  0.807080440000000,  0.807080440000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 20  - symbol: B  # 21    coordinates: [  0.000000000000000,  0.192919560000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 22    coordinates: [  0.192919560000000,  0.192919560000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 22  - symbol: B  # 23    coordinates: [  0.000000000000000,  0.807080440000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 24    coordinates: [  0.192919560000000,  0.000000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 24  - symbol: B  # 25    coordinates: [  0.473747100000000,  0.333333330000000,  0.083333330000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 26    coordinates: [  0.473747100000000,  0.140413770000000,  0.583333330000000 ]    mass: 10.811000    reduced_to: 20  - symbol: B  # 27    coordinates: [  0.666666670000000,  0.526252900000000,  0.583333330000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 28    coordinates: [  0.859586230000000,  0.526252900000000,  0.083333330000000 ]    mass: 10.811000    reduced_to: 22  - symbol: B  # 29    coordinates: [  0.666666670000000,  0.140413770000000,  0.083333330000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 30    coordinates: [  0.859586230000000,  0.333333330000000,  0.583333330000000 ]    mass: 10.811000    reduced_to: 24  - symbol: B  # 31    coordinates: [  0.140413770000000,  0.666666670000000,  0.416666670000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 32    coordinates: [  0.140413770000000,  0.473747100000000,  0.916666670000000 ]    mass: 10.811000    reduced_to: 20  - symbol: B  # 33    coordinates: [  0.333333330000000,  0.859586230000000,  0.916666670000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 34    coordinates: [  0.526252900000000,  0.859586230000000,  0.416666670000000 ]    mass: 10.811000    reduced_to: 22  - symbol: B  # 35    coordinates: [  0.333333330000000,  0.473747100000000,  0.416666670000000 ]    mass: 10.811000    reduced_to: 23  - 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[    -7.424261320000000,    12.859197849999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.828143259999999 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.832739290000000,  0.166072630000000,  0.416666670000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.666666670000000,  0.832739290000000,  0.583333330000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 3    coordinates: [  0.166072630000000,  0.333333330000000,  0.583333330000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 4    coordinates: [  0.833927370000000,  0.666666670000000,  0.416666670000000 ]    mass: 24.305000    reduced_to: 4  - symbol: Mg # 5    coordinates: [  0.333333330000000,  0.167260710000000,  0.416666670000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 6    coordinates: [  0.167260710000000,  0.833927370000000,  0.583333330000000 ]    mass: 24.305000    reduced_to: 6  - symbol: Mg # 7    coordinates: [  0.499405960000000,  0.499405960000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 8    coordinates: [  0.333333330000000,  0.166072630000000,  0.916666670000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 9    coordinates: [  0.832739290000000,  0.666666670000000,  0.916666670000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 10    coordinates: [  0.500594040000000,  0.000000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 4  - symbol: Mg # 11    coordinates: [  0.000000000000000,  0.500594040000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 12    coordinates: [  0.833927370000000,  0.167260710000000,  0.916666670000000 ]    mass: 24.305000    reduced_to: 6  - symbol: Mg # 13    coordinates: [  0.166072630000000,  0.832739290000000,  0.083333330000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 14    coordinates: [  0.000000000000000,  0.499405960000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 15    coordinates: [  0.499405960000000,  0.000000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 16    coordinates: [  0.167260710000000,  0.333333330000000,  0.083333330000000 ]    mass: 24.305000    reduced_to: 4  - symbol: Mg # 17    coordinates: [  0.666666670000000,  0.833927370000000,  0.083333330000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 18    coordinates: [  0.500594040000000,  0.500594040000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 6  - symbol: B  # 19    coordinates: [  0.807080440000000,  0.000000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 20    coordinates: [  0.807080440000000,  0.807080440000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 20  - symbol: B  # 21    coordinates: [  0.000000000000000,  0.192919560000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 22    coordinates: [  0.192919560000000,  0.192919560000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 22  - symbol: B  # 23    coordinates: [  0.000000000000000,  0.807080440000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 24    coordinates: [  0.192919560000000,  0.000000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 24  - symbol: B  # 25    coordinates: [  0.473747100000000,  0.333333330000000,  0.083333330000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 26    coordinates: [  0.473747100000000,  0.140413770000000,  0.583333330000000 ]    mass: 10.811000    reduced_to: 20  - symbol: B  # 27    coordinates: [  0.666666670000000,  0.526252900000000,  0.583333330000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 28    coordinates: [  0.859586230000000,  0.526252900000000,  0.083333330000000 ]    mass: 10.811000    reduced_to: 22  - symbol: B  # 29    coordinates: [  0.666666670000000,  0.140413770000000,  0.083333330000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 30    coordinates: [  0.859586230000000,  0.333333330000000,  0.583333330000000 ]    mass: 10.811000    reduced_to: 24  - symbol: B  # 31    coordinates: [  0.140413770000000,  0.666666670000000,  0.416666670000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 32    coordinates: [  0.140413770000000,  0.473747100000000,  0.916666670000000 ]    mass: 10.811000    reduced_to: 20  - symbol: B  # 33    coordinates: [  0.333333330000000,  0.859586230000000,  0.916666670000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 34    coordinates: [  0.526252900000000,  0.859586230000000,  0.416666670000000 ]    mass: 10.811000    reduced_to: 22  - symbol: B  # 35    coordinates: [  0.333333330000000,  0.473747100000000,  0.416666670000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 36    coordinates: [  0.526252900000000,  0.666666670000000,  0.916666670000000 ]    mass: 10.811000    reduced_to: 24  - symbol: P  # 37    coordinates: [  0.809176940000000,  0.000000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 38    coordinates: [  0.809176940000000,  0.809176940000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 38  - symbol: P  # 39    coordinates: [  0.000000000000000,  0.190823060000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 39  - symbol: P  # 40    coordinates: [  0.190823060000000,  0.190823060000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 40  - symbol: P  # 41    coordinates: [  0.000000000000000,  0.809176940000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 42    coordinates: [  0.190823060000000,  0.000000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 42  - symbol: P  # 43    coordinates: [  0.475843610000000,  0.333333330000000,  0.583333330000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 44    coordinates: [  0.475843610000000,  0.142510280000000,  0.083333330000000 ]    mass: 30.973762    reduced_to: 38  - symbol: P  # 45    coordinates: [  0.666666670000000,  0.524156390000000,  0.083333330000000 ]    mass: 30.973762    reduced_to: 39  - symbol: P  # 46    coordinates: [  0.857489720000000,  0.524156390000000,  0.583333330000000 ]    mass: 30.973762    reduced_to: 40  - symbol: P  # 47    coordinates: [  0.666666670000000,  0.142510280000000,  0.583333330000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 48    coordinates: [  0.857489720000000,  0.333333330000000,  0.083333330000000 ]    mass: 30.973762    reduced_to: 42  - symbol: P  # 49    coordinates: [  0.142510280000000,  0.666666670000000,  0.916666670000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 50    coordinates: [  0.142510280000000,  0.475843610000000,  0.416666670000000 ]    mass: 30.973762    reduced_to: 38  - symbol: P  # 51    coordinates: [  0.333333330000000,  0.857489720000000,  0.416666670000000 ]    mass: 30.973762    reduced_to: 39  - symbol: P  # 52    coordinates: [  0.524156390000000,  0.857489720000000,  0.916666670000000 ]    mass: 30.973762    reduced_to: 40  - symbol: P  # 53    coordinates: [  0.333333330000000,  0.475843610000000,  0.916666670000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 54    coordinates: [  0.524156390000000,  0.666666670000000,  0.416666670000000 ]    mass: 30.973762    reduced_to: 42  - symbol: H  # 55    coordinates: [  0.684486540000000,  0.195595350000000,  0.331598470000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 56    coordinates: [  0.488891180000000,  0.684486540000000,  0.668401530000000 ]    mass: 1.007940    reduced_to: 56  - symbol: H  # 57    coordinates: [  0.638895560000000,  0.973963870000000,  0.497367320000000 ]    mass: 1.007940    reduced_to: 57  - symbol: H  # 58    coordinates: [  0.542589990000000,  0.769680690000000,  0.750248360000000 ]    mass: 1.007940    reduced_to: 58  - symbol: H  # 59    coordinates: [  0.769680690000000,  0.227090690000000,  0.249751640000000 ]    mass: 1.007940    reduced_to: 59  - symbol: H  # 60    coordinates: [  0.694437780000000,  0.001734970000000,  0.669299350000000 ]    mass: 1.007940    reduced_to: 60  - symbol: H  # 61    coordinates: [  0.973963870000000,  0.335068300000000,  0.502632680000000 ]    mass: 1.007940    reduced_to: 61  - symbol: H  # 62    coordinates: [  0.790743350000000,  0.893757360000000,  0.416418310000000 ]    mass: 1.007940    reduced_to: 62  - symbol: H  # 63    coordinates: [  0.893757360000000,  0.103014030000000,  0.583581690000000 ]    mass: 1.007940    reduced_to: 63  - symbol: H  # 64    coordinates: [  0.001734970000000,  0.307297200000000,  0.330700650000000 ]    mass: 1.007940    reduced_to: 64  - symbol: H  # 65    coordinates: [  0.862262020000000,  0.017819880000000,  0.501734860000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 66    coordinates: [  0.664931700000000,  0.638895560000000,  0.502632680000000 ]    mass: 1.007940    reduced_to: 66  - symbol: H  # 67    coordinates: [  0.692702800000000,  0.694437780000000,  0.330700650000000 ]    mass: 1.007940    reduced_to: 67  - symbol: H  # 68    coordinates: [  0.844442150000000,  0.862262020000000,  0.498265140000000 ]    mass: 1.007940    reduced_to: 68  - symbol: H  # 69    coordinates: [  0.017819880000000,  0.155557850000000,  0.498265140000000 ]    mass: 1.007940    reduced_to: 69  - symbol: H  # 70    coordinates: [  0.195595350000000,  0.511108820000000,  0.668401530000000 ]    mass: 1.007940    reduced_to: 70  - symbol: H  # 71    coordinates: [  0.896985970000000,  0.790743350000000,  0.583581690000000 ]    mass: 1.007940    reduced_to: 71  - symbol: H  # 72    coordinates: [  0.772909310000000,  0.542589990000000,  0.249751640000000 ]    mass: 1.007940    reduced_to: 72  - symbol: H  # 73    coordinates: [  0.103014030000000,  0.209256650000000,  0.416418310000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 74    coordinates: [  0.227090690000000,  0.457410010000000,  0.750248360000000 ]    mass: 1.007940    reduced_to: 74  - symbol: H  # 75    coordinates: [  0.804404650000000,  0.488891180000000,  0.331598470000000 ]    mass: 1.007940    reduced_to: 75  - symbol: H  # 76    coordinates: [  0.982180120000000,  0.844442150000000,  0.501734860000000 ]    mass: 1.007940    reduced_to: 76  - symbol: H  # 77    coordinates: [  0.155557850000000,  0.137737980000000,  0.501734860000000 ]    mass: 1.007940    reduced_to: 77  - symbol: H  # 78    coordinates: [  0.307297200000000,  0.305562220000000,  0.669299350000000 ]    mass: 1.007940    reduced_to: 78  - symbol: H  # 79    coordinates: [  0.335068300000000,  0.361104440000000,  0.497367320000000 ]    mass: 1.007940    reduced_to: 79  - symbol: H  # 80    coordinates: [  0.137737980000000,  0.982180120000000,  0.498265140000000 ]    mass: 1.007940    reduced_to: 80  - symbol: H  # 81    coordinates: [  0.998265030000000,  0.692702800000000,  0.669299350000000 ]    mass: 1.007940    reduced_to: 81  - symbol: H  # 82    coordinates: [  0.106242640000000,  0.896985970000000,  0.416418310000000 ]    mass: 1.007940    reduced_to: 82  - symbol: H  # 83    coordinates: [  0.209256650000000,  0.106242640000000,  0.583581690000000 ]    mass: 1.007940    reduced_to: 83  - symbol: H  # 84    coordinates: [  0.026036130000000,  0.664931700000000,  0.497367320000000 ]    mass: 1.007940    reduced_to: 84  - symbol: H  # 85    coordinates: [  0.305562220000000,  0.998265030000000,  0.330700650000000 ]    mass: 1.007940    reduced_to: 85  - symbol: H  # 86    coordinates: [  0.230319310000000,  0.772909310000000,  0.750248360000000 ]    mass: 1.007940    reduced_to: 86  - symbol: H  # 87    coordinates: [  0.457410010000000,  0.230319310000000,  0.249751640000000 ]    mass: 1.007940    reduced_to: 87  - symbol: H  # 88    coordinates: [  0.361104440000000,  0.026036130000000,  0.502632680000000 ]    mass: 1.007940    reduced_to: 88  - symbol: H  # 89    coordinates: [  0.511108820000000,  0.315513460000000,  0.331598470000000 ]    mass: 1.007940    reduced_to: 89  - symbol: H  # 90    coordinates: [  0.315513460000000,  0.804404650000000,  0.668401530000000 ]    mass: 1.007940    reduced_to: 90  - symbol: H  # 91    coordinates: [  0.351153210000000,  0.528928690000000,  0.664931810000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 92    coordinates: [  0.155557850000000,  0.017819880000000,  0.001734860000000 ]    mass: 1.007940    reduced_to: 56  - symbol: H  # 93    coordinates: [  0.305562220000000,  0.307297200000000,  0.830700650000000 ]    mass: 1.007940    reduced_to: 57  - symbol: H  # 94    coordinates: [  0.209256650000000,  0.103014030000000,  0.083581690000000 ]    mass: 1.007940    reduced_to: 58  - symbol: H  # 95    coordinates: [  0.436347360000000,  0.560424030000000,  0.583084970000000 ]    mass: 1.007940    reduced_to: 59  - symbol: H  # 96    coordinates: [  0.361104440000000,  0.335068300000000,  0.002632680000000 ]    mass: 1.007940    reduced_to: 60  - symbol: H  # 97    coordinates: [  0.640630540000000,  0.668401640000000,  0.835966010000000 ]    mass: 1.007940    reduced_to: 61  - symbol: H  # 98    coordinates: [  0.457410010000000,  0.227090690000000,  0.749751640000000 ]    mass: 1.007940    reduced_to: 62  - symbol: H  # 99    coordinates: [  0.560424030000000,  0.436347360000000,  0.916915030000000 ]    mass: 1.007940    reduced_to: 63  - symbol: H  # 100    coordinates: [  0.668401640000000,  0.640630540000000,  0.664033990000000 ]    mass: 1.007940    reduced_to: 64  - symbol: H  # 101    coordinates: [  0.528928690000000,  0.351153210000000,  0.835068190000000 ]    mass: 1.007940    reduced_to: 65  - symbol: H  # 102    coordinates: [  0.331598360000000,  0.972228890000000,  0.835966010000000 ]    mass: 1.007940    reduced_to: 66  - symbol: H  # 103    coordinates: [  0.359369460000000,  0.027771110000000,  0.664033990000000 ]    mass: 1.007940    reduced_to: 67  - symbol: H  # 104    coordinates: [  0.511108820000000,  0.195595350000000,  0.831598470000000 ]    mass: 1.007940    reduced_to: 68  - symbol: H  # 105    coordinates: [  0.684486540000000,  0.488891180000000,  0.831598470000000 ]    mass: 1.007940    reduced_to: 69  - symbol: H  # 106    coordinates: [  0.862262020000000,  0.844442150000000,  0.001734860000000 ]    mass: 1.007940    reduced_to: 70  - symbol: H  # 107    coordinates: [  0.563652640000000,  0.124076680000000,  0.916915030000000 ]    mass: 1.007940    reduced_to: 71  - symbol: H  # 108    coordinates: [  0.439575970000000,  0.875923320000000,  0.583084970000000 ]    mass: 1.007940    reduced_to: 72  - symbol: H  # 109    coordinates: [  0.769680690000000,  0.542589990000000,  0.749751640000000 ]    mass: 1.007940    reduced_to: 73  - symbol: H  # 110    coordinates: [  0.893757360000000,  0.790743350000000,  0.083581690000000 ]    mass: 1.007940    reduced_to: 74  - symbol: H  # 111    coordinates: [  0.471071310000000,  0.822224510000000,  0.664931810000000 ]    mass: 1.007940    reduced_to: 75  - symbol: H  # 112    coordinates: [  0.648846790000000,  0.177775490000000,  0.835068190000000 ]    mass: 1.007940    reduced_to: 76  - symbol: H  # 113    coordinates: [  0.822224510000000,  0.471071310000000,  0.835068190000000 ]    mass: 1.007940    reduced_to: 77  - symbol: H  # 114    coordinates: [  0.973963870000000,  0.638895560000000,  0.002632680000000 ]    mass: 1.007940    reduced_to: 78  - symbol: H  # 115    coordinates: [  0.001734970000000,  0.694437780000000,  0.830700650000000 ]    mass: 1.007940    reduced_to: 79  - symbol: H  # 116    coordinates: [  0.804404650000000,  0.315513460000000,  0.831598470000000 ]    mass: 1.007940    reduced_to: 80  - symbol: H  # 117    coordinates: [  0.664931700000000,  0.026036130000000,  0.002632680000000 ]    mass: 1.007940    reduced_to: 81  - symbol: H  # 118    coordinates: [  0.772909310000000,  0.230319310000000,  0.749751640000000 ]    mass: 1.007940    reduced_to: 82  - symbol: H  # 119    coordinates: [  0.875923320000000,  0.439575970000000,  0.916915030000000 ]    mass: 1.007940    reduced_to: 83  - symbol: H  # 120    coordinates: [  0.692702800000000,  0.998265030000000,  0.830700650000000 ]    mass: 1.007940    reduced_to: 84  - symbol: H  # 121    coordinates: [  0.972228890000000,  0.331598360000000,  0.664033990000000 ]    mass: 1.007940    reduced_to: 85  - symbol: H  # 122    coordinates: [  0.896985970000000,  0.106242640000000,  0.083581690000000 ]    mass: 1.007940    reduced_to: 86  - symbol: H  # 123    coordinates: [  0.124076680000000,  0.563652640000000,  0.583084970000000 ]    mass: 1.007940    reduced_to: 87  - symbol: H  # 124    coordinates: [  0.027771110000000,  0.359369460000000,  0.835966010000000 ]    mass: 1.007940    reduced_to: 88  - symbol: H  # 125    coordinates: [  0.177775490000000,  0.648846790000000,  0.664931810000000 ]    mass: 1.007940    reduced_to: 89  - symbol: H  # 126    coordinates: [  0.982180120000000,  0.137737980000000,  0.001734860000000 ]    mass: 1.007940    reduced_to: 90  - symbol: H  # 127    coordinates: [  0.017819880000000,  0.862262020000000,  0.998265140000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 128    coordinates: [  0.822224510000000,  0.351153210000000,  0.335068190000000 ]    mass: 1.007940    reduced_to: 56  - symbol: H  # 129    coordinates: [  0.972228890000000,  0.640630540000000,  0.164033990000000 ]    mass: 1.007940    reduced_to: 57  - symbol: H  # 130    coordinates: [  0.875923320000000,  0.436347360000000,  0.416915030000000 ]    mass: 1.007940    reduced_to: 58  - symbol: H  # 131    coordinates: [  0.103014030000000,  0.893757360000000,  0.916418310000000 ]    mass: 1.007940    reduced_to: 59  - symbol: H  # 132    coordinates: [  0.027771110000000,  0.668401640000000,  0.335966010000000 ]    mass: 1.007940    reduced_to: 60  - symbol: H  # 133    coordinates: [  0.307297200000000,  0.001734970000000,  0.169299350000000 ]    mass: 1.007940    reduced_to: 61  - symbol: H  # 134    coordinates: [  0.124076680000000,  0.560424030000000,  0.083084970000000 ]    mass: 1.007940    reduced_to: 62  - symbol: H  # 135    coordinates: [  0.227090690000000,  0.769680690000000,  0.250248360000000 ]    mass: 1.007940    reduced_to: 63  - 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