# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/34704c97-d244-41f1-8c2a-047dc1ac0405/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 TbOF / R-3m (166) / materials id 14093](https://mdr.nims.go.jp/datasets/0123bec6-6ffc-4ffb-acd1-5fa84d160128) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.895856140000002, 1.094573053333332, 6.295673373333327 ] # a - [ -1.895856139999998, 1.094573053333332, 6.295673373333327 ] # b - [ 0.000000000000002, -2.189146106666668, 6.295673373333327 ] # c points: - symbol: O # 1 coordinates: [ 0.621620980000000, 0.621620980000002, 0.621620980000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.378379020000000, 0.378379020000001, 0.378379020000000 ] mass: 15.999400 - symbol: F # 3 coordinates: [ 0.130082970000000, 0.130082960000001, 0.130082970000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.869917030000000, 0.869917040000002, 0.869917030000000 ] mass: 18.998403 - symbol: Tb # 5 coordinates: [ 0.741485760000000, 0.741485770000001, 0.741485760000000 ] mass: 158.925350 - symbol: Tb # 6 coordinates: [ 0.258514240000000, 0.258514230000002, 0.258514240000000 ] mass: 158.925350 reciprocal_lattice: # without 2pi - [ 0.263733091056160, 0.152266371037650, 0.052946414714785 ] # a* - [ -0.263733091056160, 0.152266371037650, 0.052946414714785 ] # b* - 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symbol: F # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.463416300000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.536583700000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.796749630000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.869917030000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.130082970000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.203250370000000 ] mass: 18.998403 reduced_to: 8 - symbol: Tb # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.408152430000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.591847570000000 ] mass: 158.925350 reduced_to: 14 - symbol: Tb # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.741485760000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.925180900000000 ] mass: 158.925350 reduced_to: 14 - symbol: Tb # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.074819100000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.258514240000000 ] mass: 158.925350 reduced_to: 14supercell: lattice: - [ 7.583424560000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.791712280000000, 6.567438320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.887020119999999 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.621620980000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.621620980000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.621620980000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.621620980000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.378379020000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.378379020000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.378379020000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.378379020000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.954954310000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.954954310000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.954954310000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.954954310000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.711712350000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.711712350000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.711712350000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.711712350000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 17 coordinates: [ 0.166666665000000, 0.333333335000000, 0.288287650000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 18 coordinates: [ 0.666666665000000, 0.333333335000000, 0.288287650000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 19 coordinates: [ 0.166666665000000, 0.833333335000000, 0.288287650000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 20 coordinates: [ 0.666666665000000, 0.833333335000000, 0.288287650000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 21 coordinates: [ 0.166666665000000, 0.333333335000000, 0.045045690000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 22 coordinates: [ 0.666666665000000, 0.333333335000000, 0.045045690000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 23 coordinates: [ 0.166666665000000, 0.833333335000000, 0.045045690000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 24 coordinates: [ 0.666666665000000, 0.833333335000000, 0.045045690000000 ] mass: 15.999400 reduced_to: 5 - symbol: F # 25 coordinates: [ 0.333333335000000, 0.166666665000000, 0.463416300000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.833333335000000, 0.166666665000000, 0.463416300000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.333333335000000, 0.666666665000000, 0.463416300000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 28 coordinates: [ 0.833333335000000, 0.666666665000000, 0.463416300000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 29 coordinates: [ 0.166666665000000, 0.333333335000000, 0.536583700000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.666666665000000, 0.333333335000000, 0.536583700000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 31 coordinates: [ 0.166666665000000, 0.833333335000000, 0.536583700000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 32 coordinates: [ 0.666666665000000, 0.833333335000000, 0.536583700000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 33 coordinates: [ 0.166666665000000, 0.333333335000000, 0.796749630000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 34 coordinates: [ 0.666666665000000, 0.333333335000000, 0.796749630000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 35 coordinates: [ 0.166666665000000, 0.833333335000000, 0.796749630000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 36 coordinates: [ 0.666666665000000, 0.833333335000000, 0.796749630000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.869917030000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.869917030000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.869917030000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.869917030000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.130082970000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.130082970000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.130082970000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.130082970000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 45 coordinates: [ 0.333333335000000, 0.166666665000000, 0.203250370000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 46 coordinates: [ 0.833333335000000, 0.166666665000000, 0.203250370000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 47 coordinates: [ 0.333333335000000, 0.666666665000000, 0.203250370000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 48 coordinates: [ 0.833333335000000, 0.666666665000000, 0.203250370000000 ] mass: 18.998403 reduced_to: 29 - symbol: Tb # 49 coordinates: [ 0.166666665000000, 0.333333335000000, 0.408152430000000 ] mass: 158.925350 reduced_to: 49 - symbol: Tb # 50 coordinates: [ 0.666666665000000, 0.333333335000000, 0.408152430000000 ] mass: 158.925350 reduced_to: 49 - symbol: Tb # 51 coordinates: [ 0.166666665000000, 0.833333335000000, 0.408152430000000 ] mass: 158.925350 reduced_to: 49 - symbol: Tb # 52 coordinates: [ 0.666666665000000, 0.833333335000000, 0.408152430000000 ] mass: 158.925350 reduced_to: 49 - symbol: Tb # 53 coordinates: [ 0.333333335000000, 0.166666665000000, 0.591847570000000 ] mass: 158.925350 reduced_to: 53 - symbol: Tb # 54 coordinates: [ 0.833333335000000, 0.166666665000000, 0.591847570000000 ] mass: 158.925350 reduced_to: 53 - symbol: Tb # 55 coordinates: [ 0.333333335000000, 0.666666665000000, 0.591847570000000 ] mass: 158.925350 reduced_to: 53 - symbol: Tb # 56 coordinates: [ 0.833333335000000, 0.666666665000000, 0.591847570000000 ] mass: 158.925350 reduced_to: 53 - symbol: Tb # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.741485760000000 ] mass: 158.925350 reduced_to: 49 - symbol: Tb # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.741485760000000 ] mass: 158.925350 reduced_to: 49 - symbol: Tb # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.741485760000000 ] mass: 158.925350 reduced_to: 49 - symbol: Tb # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.741485760000000 ] mass: 158.925350 reduced_to: 49 - symbol: Tb # 61 coordinates: [ 0.166666665000000, 0.333333335000000, 0.925180900000000 ] mass: 158.925350 reduced_to: 53 - symbol: Tb # 62 coordinates: [ 0.666666665000000, 0.333333335000000, 0.925180900000000 ] mass: 158.925350 reduced_to: 53 - symbol: Tb # 63 coordinates: [ 0.166666665000000, 0.833333335000000, 0.925180900000000 ] mass: 158.925350 reduced_to: 53 - symbol: Tb # 64 coordinates: [ 0.666666665000000, 0.833333335000000, 0.925180900000000 ] mass: 158.925350 reduced_to: 53 - symbol: Tb # 65 coordinates: [ 0.333333335000000, 0.166666665000000, 0.074819100000000 ] mass: 158.925350 reduced_to: 49 - symbol: Tb # 66 coordinates: [ 0.833333335000000, 0.166666665000000, 0.074819100000000 ] mass: 158.925350 reduced_to: 49 - symbol: Tb # 67 coordinates: [ 0.333333335000000, 0.666666665000000, 0.074819100000000 ] mass: 158.925350 reduced_to: 49 - 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