# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b1dc5e8d-52fb-465c-9e40-944feb4b4efd/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 Lu(BiO2)3 / R-3 (148) / materials id 754693](https://mdr.nims.go.jp/datasets/5892b53d-5c82-4d63-a449-6c6c244cbc76)

## 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-3"  number: 148  Hall_symbol: "-R 3"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:  - [     5.014829733333338,     2.895313299999997,     3.705185189999996 ] # a  - [    -5.014829736666662,     2.895313299999997,     3.705185189999996 ] # b  - [     0.000000003333338,    -5.790626600000002,     3.705185189999996 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 174.966800  - symbol: Lu # 2    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 174.966800  - symbol: Bi # 3    coordinates: [  0.073624240000000,  0.558339110000001,  0.251751630000000 ]    mass: 208.980400  - symbol: Bi # 4    coordinates: [  0.251751630000000,  0.073624240000001,  0.558339110000000 ]    mass: 208.980400  - symbol: Bi # 5    coordinates: [  0.441660890000000,  0.748248370000002,  0.926375760000000 ]    mass: 208.980400  - symbol: Bi # 6    coordinates: [  0.558339110000000,  0.251751630000001,  0.073624240000000 ]    mass: 208.980400  - symbol: Bi # 7    coordinates: [  0.748248370000000,  0.926375760000002,  0.441660890000000 ]    mass: 208.980400  - symbol: Bi # 8    coordinates: [  0.926375760000000,  0.441660890000002,  0.748248370000000 ]    mass: 208.980400  - symbol: O  # 9    coordinates: [  0.063696750000000,  0.694504220000002,  0.932856760000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.067143240000000,  0.936303250000001,  0.305495780000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.194575350000000,  0.401774330000001,  0.530127730000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.305495780000000,  0.067143240000001,  0.936303250000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.401774330000000,  0.530127730000001,  0.194575350000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.469872270000000,  0.805424650000002,  0.598225670000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.530127730000000,  0.194575350000001,  0.401774330000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.598225670000000,  0.469872270000002,  0.805424650000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.694504220000000,  0.932856760000002,  0.063696750000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.805424650000000,  0.598225670000002,  0.469872270000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.932856760000000,  0.063696750000002,  0.694504220000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.936303250000000,  0.305495780000001,  0.067143240000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.099704282382780,     0.057564294279600,     0.089964014277336 ] # a*  - [    -0.099704282382780,     0.057564294164812,     0.089964014277336 ] # b*  - [    -0.000000000000000,    -0.115128588444412,     0.089964014277336 ] # c*unit_cell:  lattice:  - [    10.029659470000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.014829740000000,     8.685939899999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.115555570000000 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Bi # 7    coordinates: [  0.779052580000000,  0.042820030000000,  0.294571660000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 8    coordinates: [  0.957179970000000,  0.736232550000000,  0.294571660000000 ]    mass: 208.980400    reduced_to: 8  - symbol: Bi # 9    coordinates: [  0.736232550000000,  0.779052580000000,  0.705428340000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 10    coordinates: [  0.263767450000000,  0.220947420000000,  0.294571660000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 11    coordinates: [  0.042820030000000,  0.263767450000000,  0.705428340000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 12    coordinates: [  0.220947420000000,  0.957179970000000,  0.705428340000000 ]    mass: 208.980400    reduced_to: 12  - symbol: Bi # 13    coordinates: [  0.445719240000000,  0.376153360000000,  0.627904990000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 14    coordinates: [  0.623846640000000,  0.069565880000000,  0.627904990000000 ]    mass: 208.980400    reduced_to: 8  - symbol: Bi # 15    coordinates: [  0.402899210000000,  0.112385910000000,  0.038761670000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 16    coordinates: [  0.930434120000000,  0.554280760000000,  0.627904990000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 17    coordinates: [  0.709486700000000,  0.597100790000000,  0.038761670000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 18    coordinates: [  0.887614090000000,  0.290513300000000,  0.038761670000000 ]    mass: 208.980400    reduced_to: 12  - symbol: Bi # 19    coordinates: [  0.112385910000000,  0.709486700000000,  0.961238330000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 20    coordinates: [  0.290513300000000,  0.402899210000000,  0.961238330000000 ]    mass: 208.980400    reduced_to: 8  - symbol: Bi # 21    coordinates: [  0.069565880000000,  0.445719240000000,  0.372095010000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 22    coordinates: [  0.597100790000000,  0.887614090000000,  0.961238330000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 23    coordinates: [  0.376153360000000,  0.930434120000000,  0.372095010000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 24    coordinates: [  0.554280760000000,  0.623846640000000,  0.372095010000000 ]    mass: 208.980400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.500010840000000,  0.630829150000000,  0.563685910000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.630829150000000,  0.130818310000000,  0.436314090000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.819082880000000,  0.845364740000000,  0.375492470000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.869181690000000,  0.500010840000000,  0.436314090000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.026281860000000,  0.180917120000000,  0.375492470000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.845364740000000,  0.026281860000000,  0.624507530000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.154635260000000,  0.973718140000000,  0.375492470000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.973718140000000,  0.819082880000000,  0.624507530000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.130818310000000,  0.499989160000000,  0.563685910000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.180917120000000,  0.154635260000000,  0.624507530000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.369170850000000,  0.869181690000000,  0.563685910000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.499989160000000,  0.369170850000000,  0.436314090000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.166677510000000,  0.964162480000000,  0.897019240000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.297495810000000,  0.464151640000000,  0.769647430000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.485749550000000,  0.178698080000000,  0.708825810000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.535848360000000,  0.833344170000000,  0.769647430000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 41    coordinates: [  0.692948530000000,  0.514250450000000,  0.708825810000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 42    coordinates: [  0.512031410000000,  0.359615190000000,  0.957840860000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 43    coordinates: [  0.821301920000000,  0.307051470000000,  0.708825810000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 44    coordinates: [  0.640384810000000,  0.152416220000000,  0.957840860000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 45    coordinates: [  0.797484970000000,  0.833322490000000,  0.897019240000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 46    coordinates: [  0.847583780000000,  0.487968590000000,  0.957840860000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 47    coordinates: [  0.035837520000000,  0.202515030000000,  0.897019240000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 48    coordinates: [  0.166655830000000,  0.702504190000000,  0.769647430000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 49    coordinates: [  0.833344170000000,  0.297495810000000,  0.230352570000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 50    coordinates: [  0.964162480000000,  0.797484970000000,  0.102980760000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 51    coordinates: [  0.152416220000000,  0.512031410000000,  0.042159140000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 52    coordinates: [  0.202515030000000,  0.166677510000000,  0.102980760000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 53    coordinates: [  0.359615190000000,  0.847583780000000,  0.042159140000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.178698080000000,  0.692948530000000,  0.291174190000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 55    coordinates: [  0.487968590000000,  0.640384810000000,  0.042159140000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.307051470000000,  0.485749550000000,  0.291174190000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 57    coordinates: [  0.464151640000000,  0.166655830000000,  0.230352570000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.514250450000000,  0.821301920000000,  0.291174190000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 59    coordinates: [  0.702504190000000,  0.535848360000000,  0.230352570000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.833322490000000,  0.035837520000000,  0.102980760000000 ]    mass: 15.999400    reduced_to: 36supercell:  lattice:  - [    10.029659470000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.014829740000000,     8.685939899999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.115555570000000 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Bi # 7    coordinates: [  0.779052580000000,  0.042820030000000,  0.294571660000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 8    coordinates: [  0.957179970000000,  0.736232550000000,  0.294571660000000 ]    mass: 208.980400    reduced_to: 8  - symbol: Bi # 9    coordinates: [  0.736232550000000,  0.779052580000000,  0.705428340000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 10    coordinates: [  0.263767450000000,  0.220947420000000,  0.294571660000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 11    coordinates: [  0.042820030000000,  0.263767450000000,  0.705428340000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 12    coordinates: [  0.220947420000000,  0.957179970000000,  0.705428340000000 ]    mass: 208.980400    reduced_to: 12  - symbol: Bi # 13    coordinates: [  0.445719240000000,  0.376153360000000,  0.627904990000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 14    coordinates: [  0.623846640000000,  0.069565880000000,  0.627904990000000 ]    mass: 208.980400    reduced_to: 8  - symbol: Bi # 15    coordinates: [  0.402899210000000,  0.112385910000000,  0.038761670000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 16    coordinates: [  0.930434120000000,  0.554280760000000,  0.627904990000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 17    coordinates: [  0.709486700000000,  0.597100790000000,  0.038761670000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 18    coordinates: [  0.887614090000000,  0.290513300000000,  0.038761670000000 ]    mass: 208.980400    reduced_to: 12  - symbol: Bi # 19    coordinates: [  0.112385910000000,  0.709486700000000,  0.961238330000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 20    coordinates: [  0.290513300000000,  0.402899210000000,  0.961238330000000 ]    mass: 208.980400    reduced_to: 8  - symbol: Bi # 21    coordinates: [  0.069565880000000,  0.445719240000000,  0.372095010000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 22    coordinates: [  0.597100790000000,  0.887614090000000,  0.961238330000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 23    coordinates: [  0.376153360000000,  0.930434120000000,  0.372095010000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 24    coordinates: [  0.554280760000000,  0.623846640000000,  0.372095010000000 ]    mass: 208.980400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.500010840000000,  0.630829150000000,  0.563685910000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.630829150000000,  0.130818310000000,  0.436314090000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.819082880000000,  0.845364740000000,  0.375492470000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.869181690000000,  0.500010840000000,  0.436314090000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.026281860000000,  0.180917120000000,  0.375492470000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.845364740000000,  0.026281860000000,  0.624507530000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.154635260000000,  0.973718140000000,  0.375492470000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.973718140000000,  0.819082880000000,  0.624507530000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.130818310000000,  0.499989160000000,  0.563685910000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.180917120000000,  0.154635260000000,  0.624507530000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.369170850000000,  0.869181690000000,  0.563685910000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.499989160000000,  0.369170850000000,  0.436314090000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.166677510000000,  0.964162480000000,  0.897019240000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.297495810000000,  0.464151640000000,  0.769647430000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.485749550000000,  0.178698080000000,  0.708825810000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.535848360000000,  0.833344170000000,  0.769647430000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 41    coordinates: [  0.692948530000000,  0.514250450000000,  0.708825810000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 42    coordinates: [  0.512031410000000,  0.359615190000000,  0.957840860000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 43    coordinates: [  0.821301920000000,  0.307051470000000,  0.708825810000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 44    coordinates: [  0.640384810000000,  0.152416220000000,  0.957840860000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 45    coordinates: [  0.797484970000000,  0.833322490000000,  0.897019240000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 46    coordinates: [  0.847583780000000,  0.487968590000000,  0.957840860000000 ]    mass: 15.999400    reduced_to: 34  - 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symbol: O  # 55    coordinates: [  0.487968590000000,  0.640384810000000,  0.042159140000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.307051470000000,  0.485749550000000,  0.291174190000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 57    coordinates: [  0.464151640000000,  0.166655830000000,  0.230352570000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.514250450000000,  0.821301920000000,  0.291174190000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 59    coordinates: [  0.702504190000000,  0.535848360000000,  0.230352570000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.833322490000000,  0.035837520000000,  0.102980760000000 ]    mass: 15.999400    reduced_to: 36displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1476305100000000, -0.0000258600000000, -0.0000126900000000 ]  - 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