# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5ec758c0-d989-4814-9bd3-ea97e8d2940e/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 CaPtF6 / R-3 (148) / materials id 8255](https://mdr.nims.go.jp/datasets/ae4bd39f-de9b-444f-be81-627f06f54499) ## 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-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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.645243526666669, 1.527232106666665, 4.896312336666662 ] # a - [ -2.645243563333330, 1.527232036666665, 4.896312336666662 ] # b - [ 0.000000036666669, -3.054464143333334, 4.896312336666662 ] # c points: - symbol: F # 1 coordinates: [ 0.086987370000000, 0.775749230000002, 0.370389480000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.775749240000000, 0.370389470000002, 0.086987370000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.629610520000000, 0.913012640000003, 0.224250770000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.224250770000000, 0.629610530000003, 0.913012630000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.913012630000000, 0.224250780000003, 0.629610520000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.370389480000000, 0.086987360000002, 0.775749240000000 ] mass: 18.998403 - symbol: Ca # 7 coordinates: [ 0.500000000000000, 0.499999990000002, 0.500000000000000 ] mass: 40.078000 - symbol: Pt # 8 coordinates: [ 0.000000000000000, 0.000000010000002, 0.000000000000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ 0.189018511027291, 0.109129891405517, 0.068078445657383 ] # a* - [ -0.189018513915151, 0.109129886867452, 0.068078445657383 ] # b* - [ 0.000000002887860, -0.218259778272969, 0.068078445657383 ] # c*unit_cell: lattice: - [ 5.290487090000000, 0.000000070000000, 0.000000000000000 ] # a - [ -2.645243600000000, 4.581696180000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.688937010000000 ] # c points: - symbol: F # 1 coordinates: [ 0.342612010000000, 0.373985880000000, 0.744375360000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.031373880000000, 0.657387990000000, 0.744375360000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.707319210000000, 0.698040540000000, 0.922291310000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.301959460000000, 0.009278680000000, 0.922291310000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.990721320000000, 0.292680790000000, 0.922291310000000 ] mass: 18.998403 reduced_to: 5 - 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symbol: Ca # 79 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666670000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 80 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666670000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Pt # 85 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 85 - symbol: Pt # 86 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 85 - symbol: Pt # 87 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 85 - symbol: Pt # 88 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 85 - symbol: Pt # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 85 - symbol: Pt # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 85 - symbol: Pt # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 85 - symbol: Pt # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 85 - symbol: Pt # 93 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 85 - symbol: Pt # 94 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 85 - symbol: Pt # 95 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 85 - symbol: Pt # 96 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 85born_effective_charge:- # 1 (F) - 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[ -0.513315412228316, -0.246413115194080, -0.199090006768778 ] - [ -0.144332227167115, -1.307362417771683, -0.747988651156690 ] - [ -0.118295237603085, -0.729990939878510, -0.985773290000000 ]- # 7 (Ca) - [ 2.627618590000000, 0.457319920000000, -0.000000000000000 ] - [ -0.457319920000000, 2.627618590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.985203570000000 ]- # 8 (Pt) - [ 2.834414870000000, -0.151077250000000, 0.000000000000000 ] - [ 0.151077250000000, 2.834414870000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.929436190000000 ]dielectric_constant: - [ 2.494548180000000, 0.000000510000000, 0.000000000000000 ] - [ -0.000000500000000, 2.494548180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.598807250000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000001323130, 0.0000000000000000 ] forces: - [ -0.0783638100000000, 0.0550844200000000, -0.0610114100000000 ] - [ -0.0001658000000000, -0.0002464500000000, -0.0004442900000000 ] - 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