# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a8994717-491b-477a-870a-7d2414cf498a/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 K2TiF6 / P-3m1 (164) / materials id 3970](https://mdr.nims.go.jp/datasets/294422f3-6e1d-40bc-80cb-c3065f943a28) ## 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: - [ 5.740887320000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.870443660000000, 4.971754260000000, 0.000000000000000 ] # b - 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[ 0.174189100788691, 0.100568124217789, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.201136248435577, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.214997596821362 ] # c*unit_cell: lattice: - [ 5.740887320000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.870443660000000, 4.971754260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.651214780000000 ] # c points: - symbol: F # 1 coordinates: [ 0.313675330000000, 0.156837660000000, 0.774855170000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.843162340000000, 0.156837660000000, 0.774855170000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.843162340000000, 0.686324670000000, 0.774855170000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.156837660000000, 0.313675330000000, 0.225144830000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.686324670000000, 0.843162340000000, 0.225144830000000 ] mass: 18.998403 reduced_to: 5 - 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symbol: K # 85 coordinates: [ 0.333333335000000, 0.166666665000000, 0.099826236666667 ] mass: 39.098300 reduced_to: 85 - symbol: K # 86 coordinates: [ 0.833333335000000, 0.166666665000000, 0.099826236666667 ] mass: 39.098300 reduced_to: 85 - symbol: K # 87 coordinates: [ 0.333333335000000, 0.666666665000000, 0.099826236666667 ] mass: 39.098300 reduced_to: 85 - symbol: K # 88 coordinates: [ 0.833333335000000, 0.666666665000000, 0.099826236666667 ] mass: 39.098300 reduced_to: 85 - symbol: K # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.433159570000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.433159570000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.433159570000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.433159570000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 93 coordinates: [ 0.333333335000000, 0.166666665000000, 0.766492903333333 ] mass: 39.098300 reduced_to: 85 - symbol: K # 94 coordinates: [ 0.833333335000000, 0.166666665000000, 0.766492903333333 ] mass: 39.098300 reduced_to: 85 - symbol: K # 95 coordinates: [ 0.333333335000000, 0.666666665000000, 0.766492903333333 ] mass: 39.098300 reduced_to: 85 - symbol: K # 96 coordinates: [ 0.833333335000000, 0.666666665000000, 0.766492903333333 ] mass: 39.098300 reduced_to: 85 - symbol: Ti # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 47.867000 reduced_to: 97 - symbol: Ti # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 47.867000 reduced_to: 97born_effective_charge:- # 1 (F) - [ -1.321447830000000, -0.343740350000000, 0.473590150000000 ] - [ -0.343740350000000, -0.924530670000000, 0.273427400000000 ] - [ 0.488626840000000, 0.282108840000000, -1.076213290000000 ]- # 2 (F) - [ -1.321447835405754, 0.343740346964170, -0.473590149520070 ] - 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