# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/74cfd39c-24ed-4555-a4f8-7c50eba09454/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 CsPF6 / R-3m (166) / materials id 675011](https://mdr.nims.go.jp/datasets/297a2982-3faa-4d20-a61f-b7bb7a60aef8) ## 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: - [ 2.794353443333336, 1.613320713333332, 4.965159289999995 ] # a - [ -2.794353446666664, 1.613320713333332, 4.965159289999995 ] # b - [ 0.000000003333336, -3.226641426666668, 4.965159289999995 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.500000010000001, 0.500000000000000 ] mass: 132.905452 - symbol: P # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 30.973762 - symbol: F # 3 coordinates: [ 0.074517070000000, 0.661628240000003, 0.074517070000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.661628240000000, 0.074517070000003, 0.074517070000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.074517070000000, 0.074517070000003, 0.661628240000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.925482920000000, 0.925482930000001, 0.338371760000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.338371760000000, 0.925482930000001, 0.925482920000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.925482920000000, 0.338371770000001, 0.925482920000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.178932268176261, 0.103306593405431, 0.067134469181015 ] # a* - [ -0.178932268176261, 0.103306593035734, 0.067134469181015 ] # b* - [ -0.000000000000000, -0.206613186441165, 0.067134469181015 ] # c*unit_cell: lattice: - [ 5.588706890000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.794353450000000, 4.839962140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.895477870000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 132.905452 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 30.973762 reduced_to: 4 - symbol: P # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 30.973762 reduced_to: 4 - symbol: F # 7 coordinates: [ 0.137629610000000, 0.862370390000000, 0.936887460000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.724740780000000, 0.862370390000000, 0.936887460000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.137629610000000, 0.275259220000000, 0.936887460000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.529037050000000, 0.058074110000000, 0.396445870000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.941925890000000, 0.470962950000000, 0.396445870000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.529037050000000, 0.470962950000000, 0.396445870000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.804296280000000, 0.195703720000000, 0.270220790000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 14 coordinates: [ 0.391407440000000, 0.195703720000000, 0.270220790000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 15 coordinates: [ 0.804296280000000, 0.608592560000000, 0.270220790000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 16 coordinates: [ 0.195703720000000, 0.391407440000000, 0.729779210000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 17 coordinates: [ 0.608592560000000, 0.804296280000000, 0.729779210000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 18 coordinates: [ 0.195703720000000, 0.804296280000000, 0.729779210000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 19 coordinates: [ 0.470962950000000, 0.529037050000000, 0.603554130000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 20 coordinates: [ 0.058074110000000, 0.529037050000000, 0.603554130000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 21 coordinates: [ 0.470962950000000, 0.941925890000000, 0.603554130000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 22 coordinates: [ 0.862370390000000, 0.724740780000000, 0.063112540000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 23 coordinates: [ 0.275259220000000, 0.137629610000000, 0.063112540000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 24 coordinates: [ 0.862370390000000, 0.137629610000000, 0.063112540000000 ] mass: 18.998403 reduced_to: 12supercell: lattice: - [ 11.177413780000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.588706900000000, 9.679924280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.895477870000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166666670000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166666670000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666670000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666670000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833333330000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833333330000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333330000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833333330000000 ] mass: 132.905452 reduced_to: 1 - symbol: P # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 21 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 22 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 23 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 24 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 30.973762 reduced_to: 13 - 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symbol: F # 34 coordinates: [ 0.568814805000000, 0.137629610000000, 0.936887460000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.068814805000000, 0.637629610000000, 0.936887460000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.568814805000000, 0.637629610000000, 0.936887460000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.264518525000000, 0.029037055000000, 0.396445870000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.764518525000000, 0.029037055000000, 0.396445870000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.264518525000000, 0.529037055000000, 0.396445870000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.764518525000000, 0.529037055000000, 0.396445870000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.470962945000000, 0.235481475000000, 0.396445870000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.970962945000000, 0.235481475000000, 0.396445870000000 ] mass: 18.998403 reduced_to: 41 - 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symbol: F # 52 coordinates: [ 0.902148140000000, 0.597851860000000, 0.270220790000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 53 coordinates: [ 0.195703720000000, 0.097851860000000, 0.270220790000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 54 coordinates: [ 0.695703720000000, 0.097851860000000, 0.270220790000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 55 coordinates: [ 0.195703720000000, 0.597851860000000, 0.270220790000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 56 coordinates: [ 0.695703720000000, 0.597851860000000, 0.270220790000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 57 coordinates: [ 0.402148140000000, 0.304296280000000, 0.270220790000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 58 coordinates: [ 0.902148140000000, 0.304296280000000, 0.270220790000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 59 coordinates: [ 0.402148140000000, 0.804296280000000, 0.270220790000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 60 coordinates: [ 0.902148140000000, 0.804296280000000, 0.270220790000000 ] mass: 18.998403 reduced_to: 33 - 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symbol: F # 70 coordinates: [ 0.597851860000000, 0.402148140000000, 0.729779210000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 71 coordinates: [ 0.097851860000000, 0.902148140000000, 0.729779210000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 72 coordinates: [ 0.597851860000000, 0.902148140000000, 0.729779210000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 73 coordinates: [ 0.235481475000000, 0.264518525000000, 0.603554130000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 74 coordinates: [ 0.735481475000000, 0.264518525000000, 0.603554130000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 75 coordinates: [ 0.235481475000000, 0.764518525000000, 0.603554130000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 76 coordinates: [ 0.735481475000000, 0.764518525000000, 0.603554130000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 77 coordinates: [ 0.029037055000000, 0.264518525000000, 0.603554130000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 78 coordinates: [ 0.529037055000000, 0.264518525000000, 0.603554130000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 79 coordinates: [ 0.029037055000000, 0.764518525000000, 0.603554130000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 80 coordinates: [ 0.529037055000000, 0.764518525000000, 0.603554130000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 81 coordinates: [ 0.235481475000000, 0.470962945000000, 0.603554130000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 82 coordinates: [ 0.735481475000000, 0.470962945000000, 0.603554130000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 83 coordinates: [ 0.235481475000000, 0.970962945000000, 0.603554130000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 84 coordinates: [ 0.735481475000000, 0.970962945000000, 0.603554130000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 85 coordinates: [ 0.431185195000000, 0.362370390000000, 0.063112540000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 86 coordinates: [ 0.931185195000000, 0.362370390000000, 0.063112540000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 87 coordinates: [ 0.431185195000000, 0.862370390000000, 0.063112540000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 88 coordinates: [ 0.931185195000000, 0.862370390000000, 0.063112540000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 89 coordinates: [ 0.137629610000000, 0.068814805000000, 0.063112540000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 90 coordinates: [ 0.637629610000000, 0.068814805000000, 0.063112540000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 91 coordinates: [ 0.137629610000000, 0.568814805000000, 0.063112540000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 92 coordinates: [ 0.637629610000000, 0.568814805000000, 0.063112540000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 93 coordinates: [ 0.431185195000000, 0.068814805000000, 0.063112540000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 94 coordinates: [ 0.931185195000000, 0.068814805000000, 0.063112540000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 95 coordinates: [ 0.431185195000000, 0.568814805000000, 0.063112540000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 96 coordinates: [ 0.931185195000000, 0.568814805000000, 0.063112540000000 ] mass: 18.998403 reduced_to: 45born_effective_charge:- # 1 (Cs) - 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