# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cf907513-9fb8-4fad-9011-b91a52019999/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 ZnPbF6 / R-3 (148) / materials id 13610](https://mdr.nims.go.jp/datasets/7b2de8a6-a895-4487-8bf1-9b105281f61d) ## 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: - [ 2.613677840000002, 1.509007756666665, 4.766936639999996 ] # a - [ -2.613677969999997, 1.509007526666665, 4.766936639999996 ] # b - [ 0.000000130000003, -3.018015283333335, 4.766936639999996 ] # c points: - symbol: F # 1 coordinates: [ 0.616598660000000, 0.243631460000001, 0.893986320000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.893986320000000, 0.616598660000001, 0.243631460000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.756368540000000, 0.106013680000000, 0.383401330000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.106013680000000, 0.383401330000000, 0.756368540000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.383401330000000, 0.756368540000000, 0.106013680000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.243631460000000, 0.893986320000001, 0.616598660000000 ] mass: 18.998403 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: Pb # 8 coordinates: [ 0.500000000000000, 0.500000010000001, 0.500000000000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.191301302406845, 0.110447869513220, 0.069926109471707 ] # a* - [ -0.191301312126103, 0.110447853032740, 0.069926109471708 ] # b* - [ 0.000000009719257, -0.220895722545960, 0.069926109471707 ] # c*unit_cell: lattice: - [ 5.227355810000000, 0.000000230000000, 0.000000000000000 ] # a - [ -2.613678100000000, 4.527022810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.300809920000001 ] # c points: - symbol: F # 1 coordinates: [ 0.365193180000000, 0.357419160000000, 0.251405480000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.642580840000000, 0.007774020000000, 0.251405480000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.674440690000000, 0.698526520000000, 0.081927850000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.024085830000000, 0.325559310000000, 0.081927850000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.301473480000000, 0.975914170000000, 0.081927850000000 ] mass: 18.998403 reduced_to: 5 - 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symbol: F # 52 coordinates: [ 0.849263260000000, 0.512042915000000, 0.918072150000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 53 coordinates: [ 0.487957085000000, 0.337220345000000, 0.918072150000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 54 coordinates: [ 0.987957085000000, 0.337220345000000, 0.918072150000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 55 coordinates: [ 0.487957085000000, 0.837220345000000, 0.918072150000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 56 coordinates: [ 0.987957085000000, 0.837220345000000, 0.918072150000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 57 coordinates: [ 0.003887010000000, 0.182596590000000, 0.748594520000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 58 coordinates: [ 0.503887010000000, 0.182596590000000, 0.748594520000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 59 coordinates: [ 0.003887010000000, 0.682596590000000, 0.748594520000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 60 coordinates: [ 0.503887010000000, 0.682596590000000, 0.748594520000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 61 coordinates: [ 0.178709580000000, 0.496112990000000, 0.748594520000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 62 coordinates: [ 0.678709580000000, 0.496112990000000, 0.748594520000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 63 coordinates: [ 0.178709580000000, 0.996112990000000, 0.748594520000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 64 coordinates: [ 0.678709580000000, 0.996112990000000, 0.748594520000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 65 coordinates: [ 0.317403410000000, 0.321290420000000, 0.748594520000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 66 coordinates: [ 0.817403410000000, 0.321290420000000, 0.748594520000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 67 coordinates: [ 0.317403410000000, 0.821290420000000, 0.748594520000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 68 coordinates: [ 0.817403410000000, 0.821290420000000, 0.748594520000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 69 coordinates: [ 0.162779655000000, 0.150736740000000, 0.918072150000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 70 coordinates: [ 0.662779655000000, 0.150736740000000, 0.918072150000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 71 coordinates: [ 0.162779655000000, 0.650736740000000, 0.918072150000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 72 coordinates: [ 0.662779655000000, 0.650736740000000, 0.918072150000000 ] mass: 18.998403 reduced_to: 21 - symbol: Zn # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 77 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 78 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 65.380000 reduced_to: 73 - symbol: Pb # 85 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166666670000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 86 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166666670000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 87 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666670000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 88 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666670000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 93 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833333330000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 94 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833333330000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 95 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333330000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 96 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833333330000000 ] mass: 207.200000 reduced_to: 85born_effective_charge:- # 1 (F) - [ -1.110412980000000, 0.284330020000000, -0.440915010000000 ] - [ 0.275526310000000, -0.927174770000000, 0.289483950000000 ] - [ -0.432339710000000, 0.304347300000000, -1.072512970000000 ]- # 2 (F) - [ -0.730559420368223, -0.056217754663574, -0.030242949274980 ] - [ -0.065021465528540, -1.307028329631776, -0.526585574429174 ] - [ -0.047402638782293, -0.526590822079167, -1.072512970000000 ]- # 3 (F) - [ -1.215409224619566, -0.214906699885056, 0.471157959274979 ] - [ -0.223710409929132, -0.822178525380434, 0.237101624429174 ] - [ 0.479742348782293, 0.222243522079167, -1.072512970000001 ]- # 4 (F) - [ -0.730559420368223, -0.056217754663574, -0.030242949274980 ] - [ -0.065021465528540, -1.307028329631776, -0.526585574429174 ] - [ -0.047402638782293, -0.526590822079167, -1.072512970000000 ]- # 5 (F) - [ -1.110412980000000, 0.284330020000000, -0.440915010000000 ] - [ 0.275526310000000, -0.927174770000000, 0.289483950000000 ] - [ -0.432339710000000, 0.304347300000000, -1.072512970000000 ]- # 6 (F) - [ -1.215409224619566, -0.214906699885056, 0.471157959274979 ] - [ -0.223710409929132, -0.822178525380434, 0.237101624429174 ] - [ 0.479742348782293, 0.222243522079167, -1.072512970000001 ]- # 7 (Zn) - [ 2.410926350000000, 0.385322390000000, 0.000000000000000 ] - [ -0.385322390000000, 2.410926350000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.689963240000000 ]- # 8 (Pb) - [ 3.701836900000000, -0.411733530000000, -0.000000000000000 ] - [ 0.411733530000000, 3.701836890000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.745114570000000 ]dielectric_constant: - [ 2.930600720000000, -0.000000470000000, 0.000000000000000 ] - [ 0.000000460000000, 2.930600720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.089314270000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000004399930, 0.0000000000000000 ] forces: - [ -0.0674731500000000, 0.0310929500000000, -0.0467757400000000 ] - [ 0.0019763600000000, -0.0004384300000000, 0.0008536300000000 ] - 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