# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d0623ac7-6ec2-4e73-8587-1cb3d28a7378/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 Sc(HO)3 / R-3 (148) / materials id 626194](https://mdr.nims.go.jp/datasets/f290a04b-810f-4a38-a8ec-c107b0e8c352)

## 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:  - [     5.471744903333338,     3.159113383333330,     2.252347686666664 ] # a  - [    -5.471744896666661,     3.159113393333330,     2.252347686666664 ] # b  - [    -0.000000006666661,    -6.318226776666669,     2.252347686666664 ] # c  points:  - symbol: Sc # 1    coordinates: [  0.000000000000000,  0.000000000000001,  0.500000000000000 ]    mass: 44.955912  - symbol: Sc # 2    coordinates: [  0.500000000000000,  0.000000000000002,  0.000000000000000 ]    mass: 44.955912  - symbol: Sc # 3    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 44.955912  - symbol: Sc # 4    coordinates: [  0.000000000000000,  0.500000000000001,  0.000000000000000 ]    mass: 44.955912  - symbol: H  # 5    coordinates: [  0.687001780000000,  0.721411660000001,  0.035312650000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.312998220000000,  0.278588340000001,  0.964687350000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.540043030000000,  0.366722210000001,  0.824800710000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.459956970000000,  0.633277790000001,  0.175199290000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.824800710000000,  0.540043030000002,  0.366722210000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.175199290000000,  0.459956970000001,  0.633277790000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.035312650000000,  0.687001780000001,  0.721411660000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.964687350000000,  0.312998220000002,  0.278588340000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.633277790000000,  0.175199290000001,  0.459956970000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.366722210000000,  0.824800710000002,  0.540043030000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.278588340000000,  0.964687350000001,  0.312998220000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.721411660000000,  0.035312650000001,  0.687001780000000 ]    mass: 1.007940  - symbol: O  # 17    coordinates: [  0.681229440000000,  0.849204550000002,  0.165161480000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.318770560000000,  0.150795450000001,  0.834838520000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.670917590000000,  0.502226080000002,  0.829832790000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.329082410000000,  0.497773920000001,  0.170167210000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.829832790000000,  0.670917580000002,  0.502226090000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.170167210000000,  0.329082420000001,  0.497773910000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.165161480000000,  0.681229440000002,  0.849204550000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.834838520000000,  0.318770560000001,  0.150795450000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.497773910000000,  0.170167220000001,  0.329082410000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.502226090000000,  0.829832780000002,  0.670917590000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.150795450000000,  0.834838520000001,  0.318770560000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.849204550000000,  0.165161480000002,  0.681229440000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.091378529043594,     0.052757418260951,     0.147993729079477 ] # a*  - [    -0.091378528947176,     0.052757418453787,     0.147993729079477 ] # b*  - [    -0.000000000096418,    -0.105514836714738,     0.147993729079477 ] # c*unit_cell:  lattice:  - [    10.943489800000000,    -0.000000010000000,     0.000000000000000 ] # a  - [    -5.471744890000000,     9.477340170000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.757043060000000 ] # c  points:  - symbol: Sc # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 2  - symbol: Sc # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 3  - symbol: Sc # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 4  - symbol: Sc # 5    coordinates: [  0.166666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 6    coordinates: [  0.666666670000000,  0.833333330000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 2  - symbol: Sc # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 3  - symbol: Sc # 8    coordinates: [  0.166666670000000,  0.833333330000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 4  - symbol: Sc # 9    coordinates: [  0.833333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 10    coordinates: [  0.333333330000000,  0.166666670000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 2  - symbol: Sc # 11    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 3  - symbol: Sc # 12    coordinates: [  0.833333330000000,  0.166666670000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 4  - symbol: H  # 13    coordinates: [  0.205759750000000,  0.445929380000000,  0.481242030000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.794240250000000,  0.554070620000000,  0.518757970000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.962854380000000,  0.752387940000000,  0.577188650000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.037145620000000,  0.247612060000000,  0.422811350000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.247612060000000,  0.210466440000000,  0.577188650000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.752387940000000,  0.789533560000000,  0.422811350000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.554070620000000,  0.759830370000000,  0.481242030000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.445929380000000,  0.240169630000000,  0.518757970000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.210466440000000,  0.962854380000000,  0.422811350000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.789533560000000,  0.037145620000000,  0.577188650000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.759830370000000,  0.205759750000000,  0.518757970000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.240169630000000,  0.794240250000000,  0.481242030000000 ]    mass: 1.007940    reduced_to: 24  - symbol: H  # 25    coordinates: [  0.872426420000000,  0.779262720000000,  0.814575360000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 26    coordinates: [  0.460906920000000,  0.887403950000000,  0.852091300000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 27    coordinates: [  0.629521050000000,  0.085721270000000,  0.910521990000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 28    coordinates: [  0.703812280000000,  0.580945390000000,  0.756144680000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 29    coordinates: [  0.914278730000000,  0.543799780000000,  0.910521990000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 30    coordinates: [  0.419054610000000,  0.122866890000000,  0.756144680000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 31    coordinates: [  0.220737280000000,  0.093163700000000,  0.814575360000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 32    coordinates: [  0.112596050000000,  0.573502970000000,  0.852091300000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 33    coordinates: [  0.877133110000000,  0.296187720000000,  0.756144680000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 34    coordinates: [  0.456200220000000,  0.370478950000000,  0.910521990000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 35    coordinates: [  0.426497030000000,  0.539093080000000,  0.852091300000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 36    coordinates: [  0.906836300000000,  0.127573580000000,  0.814575360000000 ]    mass: 1.007940    reduced_to: 24  - symbol: H  # 37    coordinates: [  0.539093080000000,  0.112596050000000,  0.147908700000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 38    coordinates: [  0.127573580000000,  0.220737280000000,  0.185424640000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 39    coordinates: [  0.296187720000000,  0.419054610000000,  0.243855320000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 40    coordinates: [  0.370478950000000,  0.914278730000000,  0.089478010000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 41    coordinates: [  0.580945390000000,  0.877133110000000,  0.243855320000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 42    coordinates: [  0.085721270000000,  0.456200220000000,  0.089478010000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 43    coordinates: [  0.887403950000000,  0.426497030000000,  0.147908700000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 44    coordinates: [  0.779262720000000,  0.906836300000000,  0.185424640000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 45    coordinates: [  0.543799780000000,  0.629521050000000,  0.089478010000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 46    coordinates: [  0.122866890000000,  0.703812280000000,  0.243855320000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 47    coordinates: [  0.093163700000000,  0.872426420000000,  0.185424640000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 48    coordinates: [  0.573502970000000,  0.460906920000000,  0.147908700000000 ]    mass: 1.007940    reduced_to: 24  - symbol: O  # 49    coordinates: [  0.116030950000000,  0.400037010000000,  0.565198490000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.883969050000000,  0.599962990000000,  0.434801510000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.003258770000000,  0.837826030000000,  0.667658820000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.996741230000000,  0.162173970000000,  0.332341180000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.162173970000000,  0.165432730000000,  0.667658820000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.837826030000000,  0.834567270000000,  0.332341180000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.599962990000000,  0.715993940000000,  0.565198490000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.400037010000000,  0.284006060000000,  0.434801510000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.165432730000000,  0.003258770000000,  0.332341180000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.834567270000000,  0.996741230000000,  0.667658820000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.715993940000000,  0.116030950000000,  0.434801510000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.284006060000000,  0.883969050000000,  0.565198490000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.782697620000000,  0.733370340000000,  0.898531820000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 62    coordinates: [  0.550635720000000,  0.933296320000000,  0.768134840000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 63    coordinates: [  0.669925430000000,  0.171159370000000,  0.000992150000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 64    coordinates: [  0.663407900000000,  0.495507300000000,  0.665674520000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 65    coordinates: [  0.828840630000000,  0.498766070000000,  0.000992150000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 66    coordinates: [  0.504492700000000,  0.167900600000000,  0.665674520000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 67    coordinates: [  0.266629660000000,  0.049327270000000,  0.898531820000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 68    coordinates: [  0.066703680000000,  0.617339390000000,  0.768134840000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 69    coordinates: [  0.832099400000000,  0.336592100000000,  0.665674520000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 70    coordinates: [  0.501233930000000,  0.330074570000000,  0.000992150000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 71    coordinates: [  0.382660610000000,  0.449364280000000,  0.768134840000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 72    coordinates: [  0.950672730000000,  0.217302380000000,  0.898531820000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 73    coordinates: [  0.449364280000000,  0.066703680000000,  0.231865160000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.217302380000000,  0.266629660000000,  0.101468180000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 75    coordinates: [  0.336592100000000,  0.504492700000000,  0.334325480000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 76    coordinates: [  0.330074570000000,  0.828840630000000,  0.999007850000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 77    coordinates: [  0.495507300000000,  0.832099400000000,  0.334325480000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 78    coordinates: [  0.171159370000000,  0.501233930000000,  0.999007850000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 79    coordinates: [  0.933296320000000,  0.382660610000000,  0.231865160000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 80    coordinates: [  0.733370340000000,  0.950672730000000,  0.101468180000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 81    coordinates: [  0.498766070000000,  0.669925430000000,  0.999007850000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 82    coordinates: [  0.167900600000000,  0.663407900000000,  0.334325480000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 83    coordinates: [  0.049327270000000,  0.782697620000000,  0.101468180000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 84    coordinates: [  0.617339390000000,  0.550635720000000,  0.231865160000000 ]    mass: 15.999400    reduced_to: 60supercell:  lattice:  - [    10.943489800000000,    -0.000000010000000,     0.000000000000000 ] # a  - [    -5.471744890000000,     9.477340170000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.757043060000000 ] # c  points:  - symbol: Sc # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 2  - symbol: Sc # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 3  - symbol: Sc # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 4  - symbol: Sc # 5    coordinates: [  0.166666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 6    coordinates: [  0.666666670000000,  0.833333330000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 2  - symbol: Sc # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 3  - symbol: Sc # 8    coordinates: [  0.166666670000000,  0.833333330000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 4  - symbol: Sc # 9    coordinates: [  0.833333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 10    coordinates: [  0.333333330000000,  0.166666670000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 2  - symbol: Sc # 11    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 3  - symbol: Sc # 12    coordinates: [  0.833333330000000,  0.166666670000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 4  - symbol: H  # 13    coordinates: [  0.205759750000000,  0.445929380000000,  0.481242030000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.794240250000000,  0.554070620000000,  0.518757970000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.962854380000000,  0.752387940000000,  0.577188650000000 ]    mass: 1.007940    reduced_to: 15  - 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