# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b1e3be78-cbe8-4372-8c1c-46929d21f85a/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 Rb2Hf3OF12 / R-3m (166) / materials id 17256](https://mdr.nims.go.jp/datasets/74b22f58-6feb-40f3-b86f-d44c9fff00e5)

## 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-3m"  number: 166  Hall_symbol: "-R 3 2\""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:  - [     3.826600670000003,     2.209288923333331,     9.936792446666656 ] # a  - [    -3.826600669999996,     2.209288923333331,     9.936792446666656 ] # b  - [     0.000000000000004,    -4.418577846666668,     9.936792446666656 ] # c  points:  - symbol: O  # 1    coordinates: [  0.288033880000000,  0.288033880000001,  0.288033880000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.711966130000000,  0.711966120000000,  0.711966130000000 ]    mass: 15.999400  - symbol: F  # 3    coordinates: [  0.707565080000000,  0.371780400000001,  0.707565080000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.371780400000000,  0.707565080000001,  0.707565080000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.707565080000000,  0.707565080000001,  0.371780400000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.292434930000000,  0.628219600000000,  0.292434930000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.628219600000000,  0.292434930000000,  0.292434930000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.292434930000000,  0.292434930000000,  0.628219600000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.598519430000000,  0.090320120000001,  0.090320120000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.090320120000000,  0.090320120000001,  0.598519430000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.351945490000000,  1.000000000000000,  0.648054510000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.648054510000000,  0.351945490000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  1.000000000000000,  0.648054510000000,  0.351945490000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.648054510000000,  1.000000000000000,  0.351945490000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.351945490000000,  0.648054510000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  1.000000000000000,  0.351945490000000,  0.648054510000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.647807610000000,  0.081488110000000,  0.647807610000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.647807610000000,  0.647807630000000,  0.081488090000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.081488090000000,  0.647807630000000,  0.647807610000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.918511910000000,  0.352192370000001,  0.352192380000000 ]    mass: 18.998403  - symbol: F  # 21    coordinates: [  0.352192380000000,  0.918511900000001,  0.352192380000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.352192380000000,  0.352192370000001,  0.918511910000000 ]    mass: 18.998403  - symbol: F  # 23    coordinates: [  0.401480560000000,  0.909679890000000,  0.909679870000000 ]    mass: 18.998403  - symbol: F  # 24    coordinates: [  0.909679870000000,  0.401480580000000,  0.909679870000000 ]    mass: 18.998403  - symbol: F  # 25    coordinates: [  0.909679870000000,  0.909679890000000,  0.401480560000000 ]    mass: 18.998403  - symbol: F  # 26    coordinates: [  0.090320120000000,  0.598519430000001,  0.090320120000000 ]    mass: 18.998403  - symbol: Rb # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Rb # 28    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 85.467800  - symbol: Rb # 29    coordinates: [  0.138081820000000,  0.138081820000000,  0.138081820000000 ]    mass: 85.467800  - symbol: Rb # 30    coordinates: [  0.861918190000000,  0.861918180000000,  0.861918190000000 ]    mass: 85.467800  - symbol: Hf # 31    coordinates: [  0.575206030000000,  0.575206050000000,  0.028330260000000 ]    mass: 178.490000  - symbol: Hf # 32    coordinates: [  0.575206030000000,  0.028330280000000,  0.575206030000000 ]    mass: 178.490000  - symbol: Hf # 33    coordinates: [  0.028330260000000,  0.575206050000000,  0.575206030000000 ]    mass: 178.490000  - symbol: Hf # 34    coordinates: [  0.971669750000000,  0.424793960000001,  0.424793970000000 ]    mass: 178.490000  - symbol: Hf # 35    coordinates: [  0.424793970000000,  0.971669740000001,  0.424793970000000 ]    mass: 178.490000  - symbol: Hf # 36    coordinates: [  0.424793970000000,  0.424793960000001,  0.971669750000000 ]    mass: 178.490000  reciprocal_lattice: # without 2pi  - [     0.130664274409381,     0.075439054125706,     0.033545365380471 ] # a*  - [    -0.130664274409381,     0.075439054125706,     0.033545365380471 ] # b*  - [     0.000000000000000,    -0.150878108251413,     0.033545365380471 ] # c*unit_cell:  lattice:  - [     7.653201340000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.826600670000000,     6.627866770000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    29.810377339999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.288033880000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.045299460000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.621367210000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.378632790000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.954700540000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.711966120000000 ]    mass: 15.999400    reduced_to: 2  - symbol: F  # 7    coordinates: [  0.445261560000000,  0.554738440000000,  0.262303520000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.109476880000000,  0.554738440000000,  0.262303520000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.445261560000000,  0.890523120000000,  0.262303520000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.221405110000000,  0.778594890000000,  0.071029820000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.557189780000000,  0.778594890000000,  0.071029820000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.221405110000000,  0.442810220000000,  0.071029820000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.338799540000000,  0.169399770000000,  0.259719890000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.830600230000000,  0.661200460000000,  0.259719890000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.351945490000000,  0.351945490000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.648054510000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.000000000000000,  0.648054510000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.648054510000000,  0.648054510000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.351945490000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.000000000000000,  0.351945490000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.522106500000000,  0.477893500000000,  0.125701110000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.522106500000000,  0.044213020000000,  0.125701110000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.955786980000000,  0.477893500000000,  0.125701110000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.710879690000000,  0.855439840000000,  0.207632220000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.144560160000000,  0.855439840000000,  0.207632220000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.144560160000000,  0.289120310000000,  0.207632220000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.327867120000000,  0.163933570000000,  0.073613440000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.836066430000000,  0.163933570000000,  0.073613440000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 29    coordinates: [  0.836066430000000,  0.672132880000000,  0.073613440000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.830600230000000,  0.169399770000000,  0.259719890000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 31    coordinates: [  0.111928230000000,  0.888071770000000,  0.595636850000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 32    coordinates: [  0.776143550000000,  0.888071770000000,  0.595636850000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 33    coordinates: [  0.111928230000000,  0.223856450000000,  0.595636850000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 34    coordinates: [  0.888071770000000,  0.111928230000000,  0.404363150000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 35    coordinates: [  0.223856450000000,  0.111928230000000,  0.404363150000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 36    coordinates: [  0.888071770000000,  0.776143550000000,  0.404363150000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 37    coordinates: [  0.005466210000000,  0.502733100000000,  0.593053230000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 38    coordinates: [  0.497266900000000,  0.994533790000000,  0.593053230000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 39    coordinates: [  0.018612150000000,  0.685278820000000,  0.333333330000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 40    coordinates: [  0.314721180000000,  0.333333330000000,  0.333333330000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 41    coordinates: [  0.666666670000000,  0.981387850000000,  0.333333330000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 42    coordinates: [  0.314721180000000,  0.981387850000000,  0.333333330000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 43    coordinates: [  0.018612150000000,  0.333333330000000,  0.333333330000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 44    coordinates: [  0.666666670000000,  0.685278820000000,  0.333333330000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 45    coordinates: [  0.188773170000000,  0.811226830000000,  0.459034440000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 46    coordinates: [  0.188773170000000,  0.377546350000000,  0.459034440000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 47    coordinates: [  0.622453650000000,  0.811226830000000,  0.459034440000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 48    coordinates: [  0.377546350000000,  0.188773170000000,  0.540965560000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 49    coordinates: [  0.811226830000000,  0.188773170000000,  0.540965560000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 50    coordinates: [  0.811226830000000,  0.622453650000000,  0.540965560000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 51    coordinates: [  0.994533790000000,  0.497266900000000,  0.406946770000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 52    coordinates: [  0.502733100000000,  0.497266900000000,  0.406946770000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 53    coordinates: [  0.502733100000000,  0.005466210000000,  0.406946770000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 54    coordinates: [  0.497266900000000,  0.502733100000000,  0.593053230000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 55    coordinates: [  0.778594890000000,  0.221405110000000,  0.928970180000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 56    coordinates: [  0.442810220000000,  0.221405110000000,  0.928970180000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 57    coordinates: [  0.778594890000000,  0.557189780000000,  0.928970180000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 58    coordinates: [  0.554738440000000,  0.445261560000000,  0.737696480000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 59    coordinates: [  0.890523120000000,  0.445261560000000,  0.737696480000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 60    coordinates: [  0.554738440000000,  0.109476880000000,  0.737696480000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 61    coordinates: [  0.672132880000000,  0.836066430000000,  0.926386560000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 62    coordinates: [  0.163933570000000,  0.327867120000000,  0.926386560000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 63    coordinates: [  0.685278820000000,  0.018612150000000,  0.666666670000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 64    coordinates: [  0.981387850000000,  0.666666670000000,  0.666666670000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 65    coordinates: [  0.333333330000000,  0.314721180000000,  0.666666670000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 66    coordinates: [  0.981387850000000,  0.314721180000000,  0.666666670000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 67    coordinates: [  0.685278820000000,  0.666666670000000,  0.666666670000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 68    coordinates: [  0.333333330000000,  0.018612150000000,  0.666666670000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 69    coordinates: [  0.855439840000000,  0.144560160000000,  0.792367780000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 70    coordinates: [  0.855439840000000,  0.710879690000000,  0.792367780000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 71    coordinates: [  0.289120310000000,  0.144560160000000,  0.792367780000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 72    coordinates: [  0.044213020000000,  0.522106500000000,  0.874298890000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 73    coordinates: [  0.477893500000000,  0.522106500000000,  0.874298890000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 74    coordinates: [  0.477893500000000,  0.955786980000000,  0.874298890000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 75    coordinates: [  0.661200460000000,  0.830600230000000,  0.740280110000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 76    coordinates: [  0.169399770000000,  0.830600230000000,  0.740280110000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 77    coordinates: [  0.169399770000000,  0.338799540000000,  0.740280110000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 78    coordinates: [  0.163933570000000,  0.836066430000000,  0.926386560000000 ]    mass: 18.998403    reduced_to: 30  - symbol: Rb # 79    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 79  - symbol: Rb # 80    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 85.467800    reduced_to: 80  - symbol: Rb # 81    coordinates: [  0.000000000000000,  0.000000000000000,  0.138081820000000 ]    mass: 85.467800    reduced_to: 81  - symbol: Rb # 82    coordinates: [  0.666666670000000,  0.333333330000000,  0.195251520000000 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 83    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 85.467800    reduced_to: 79  - symbol: Rb # 84    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 80  - symbol: Rb # 85    coordinates: [  0.666666670000000,  0.333333330000000,  0.471415150000000 ]    mass: 85.467800    reduced_to: 81  - symbol: Rb # 86    coordinates: [  0.333333330000000,  0.666666670000000,  0.528584850000000 ]    mass: 85.467800    reduced_to: 82  - symbol: Rb # 87    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 85.467800    reduced_to: 79  - symbol: Rb # 88    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 85.467800    reduced_to: 80  - symbol: Rb # 89    coordinates: [  0.333333330000000,  0.666666670000000,  0.804748480000000 ]    mass: 85.467800    reduced_to: 81  - symbol: Rb # 90    coordinates: [  0.000000000000000,  0.000000000000000,  0.861918180000000 ]    mass: 85.467800    reduced_to: 82  - symbol: Hf # 91    coordinates: [  0.515625250000000,  0.031250520000000,  0.059580780000000 ]    mass: 178.490000    reduced_to: 91  - symbol: Hf # 92    coordinates: [  0.515625250000000,  0.484374750000000,  0.059580780000000 ]    mass: 178.490000    reduced_to: 92  - symbol: Hf # 93    coordinates: [  0.968749480000000,  0.484374750000000,  0.059580780000000 ]    mass: 178.490000    reduced_to: 93  - 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symbol: Hf # 102    coordinates: [  0.817708080000000,  0.635416150000000,  0.607085890000000 ]    mass: 178.490000    reduced_to: 96  - symbol: Hf # 103    coordinates: [  0.848958590000000,  0.697917190000000,  0.726247440000000 ]    mass: 178.490000    reduced_to: 91  - symbol: Hf # 104    coordinates: [  0.848958590000000,  0.151041410000000,  0.726247440000000 ]    mass: 178.490000    reduced_to: 92  - symbol: Hf # 105    coordinates: [  0.302082810000000,  0.151041410000000,  0.726247440000000 ]    mass: 178.490000    reduced_to: 93  - symbol: Hf # 106    coordinates: [  0.031250520000000,  0.515625250000000,  0.940419220000000 ]    mass: 178.490000    reduced_to: 94  - symbol: Hf # 107    coordinates: [  0.484374750000000,  0.515625250000000,  0.940419220000000 ]    mass: 178.490000    reduced_to: 95  - symbol: Hf # 108    coordinates: [  0.484374750000000,  0.968749480000000,  0.940419220000000 ]    mass: 178.490000    reduced_to: 96supercell:  lattice:  - [     7.653201340000000,     0.000000000000000,     0.000000000000000 ] # a  - 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