# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c1386e1d-61ef-4dde-9db7-338bfe397be7/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 K2PtF6 / P-3m1 (164) / materials id 3821](https://mdr.nims.go.jp/datasets/9bbf6523-5bd6-43e7-8848-f7030350a99b) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 5.809254330000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.904627170000000, 5.030961820000000, 0.000000000000000 ] # b - 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[ 0.172139132355736, 0.099384574709552, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.198769149076945, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.215547490496533 ] # c*unit_cell: lattice: - [ 5.809254330000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.904627170000000, 5.030961820000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.639348840000000 ] # c points: - symbol: F # 1 coordinates: [ 0.836168470000000, 0.163831530000000, 0.774942210000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.836168470000000, 0.672336940000000, 0.774942210000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.327663060000000, 0.163831530000000, 0.774942210000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.163831530000000, 0.836168470000000, 0.225057790000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.163831530000000, 0.327663060000000, 0.225057790000000 ] mass: 18.998403 reduced_to: 5 - 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symbol: K # 76 coordinates: [ 0.833333335000000, 0.666666665000000, 0.093797583333333 ] mass: 39.098300 reduced_to: 73 - symbol: K # 77 coordinates: [ 0.333333335000000, 0.166666665000000, 0.427130916666667 ] mass: 39.098300 reduced_to: 73 - symbol: K # 78 coordinates: [ 0.833333335000000, 0.166666665000000, 0.427130916666667 ] mass: 39.098300 reduced_to: 73 - symbol: K # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.427130916666667 ] mass: 39.098300 reduced_to: 73 - symbol: K # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.427130916666667 ] mass: 39.098300 reduced_to: 73 - symbol: K # 81 coordinates: [ 0.333333335000000, 0.166666665000000, 0.760464250000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 82 coordinates: [ 0.833333335000000, 0.166666665000000, 0.760464250000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 83 coordinates: [ 0.333333335000000, 0.666666665000000, 0.760464250000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 84 coordinates: [ 0.833333335000000, 0.666666665000000, 0.760464250000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 85 coordinates: [ 0.166666665000000, 0.333333335000000, 0.239535750000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 86 coordinates: [ 0.666666665000000, 0.333333335000000, 0.239535750000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 87 coordinates: [ 0.166666665000000, 0.833333335000000, 0.239535750000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 88 coordinates: [ 0.666666665000000, 0.833333335000000, 0.239535750000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 89 coordinates: [ 0.166666665000000, 0.333333335000000, 0.572869083333333 ] mass: 39.098300 reduced_to: 85 - symbol: K # 90 coordinates: [ 0.666666665000000, 0.333333335000000, 0.572869083333333 ] mass: 39.098300 reduced_to: 85 - symbol: K # 91 coordinates: [ 0.166666665000000, 0.833333335000000, 0.572869083333333 ] mass: 39.098300 reduced_to: 85 - symbol: K # 92 coordinates: [ 0.666666665000000, 0.833333335000000, 0.572869083333333 ] mass: 39.098300 reduced_to: 85 - symbol: K # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.906202416666667 ] mass: 39.098300 reduced_to: 85 - symbol: K # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.906202416666667 ] mass: 39.098300 reduced_to: 85 - symbol: K # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.906202416666667 ] mass: 39.098300 reduced_to: 85 - symbol: K # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.906202416666667 ] mass: 39.098300 reduced_to: 85 - symbol: Pt # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 195.084000 reduced_to: 97born_effective_charge:- # 1 (F) - [ -1.064213960000000, 0.327200860000000, -0.428688650000000 ] - [ 0.327200860000000, -0.686394950000000, 0.247503510000000 ] - [ -0.406844920000000, 0.234892030000000, -0.790631320000000 ]- # 2 (F) - [ -0.497485445599884, 0.000000000226967, -0.000000002264018 ] - [ 0.000000000465720, -1.253123464400115, -0.495007016930707 ] - [ -0.000000005052279, -0.469784050440513, -0.790631320000000 ]- # 3 (F) - [ -1.064213959400116, -0.327200859458615, 0.428688652264018 ] - [ -0.327200861234072, -0.686394950599885, 0.247503506930707 ] - [ 0.406844925052279, 0.234892020440513, -0.790631320000000 ]- # 4 (F) - [ -1.064213960000000, 0.327200860000000, -0.428688650000000 ] - [ 0.327200860000000, -0.686394950000000, 0.247503510000000 ] - [ -0.406844920000000, 0.234892030000000, -0.790631320000000 ]- # 5 (F) - [ -0.497485445599884, 0.000000000226967, -0.000000002264018 ] - [ 0.000000000465720, -1.253123464400115, -0.495007016930707 ] - [ -0.000000005052279, -0.469784050440513, -0.790631320000000 ]- # 6 (F) - [ -1.064213959400116, -0.327200859458615, 0.428688652264018 ] - [ -0.327200861234072, -0.686394950599885, 0.247503506930707 ] - [ 0.406844925052279, 0.234892020440513, -0.790631320000000 ]- # 7 (K) - [ 1.303282050000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.303282050000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.220210520000000 ]- # 8 (K) - [ 1.303282050000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.303282050000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.220210520000000 ]- # 9 (Pt) - [ 2.645262630000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.645262630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.303366850000000 ]dielectric_constant: - [ 2.460792500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.460792500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.321810300000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1237774500000000, 0.0558019700000000, -0.0738578800000000 ] - [ 0.0009534500000000, -0.0001762400000000, 0.0001699000000000 ] - [ 0.0003277600000000, -0.0005403300000000, 0.0000019200000000 ] - 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