# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d4624c9b-5480-4784-bf8b-604c7d991f48/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 Rb2PtF6 / P-3m1 (164) / materials id 8192](https://mdr.nims.go.jp/datasets/1bd53083-8139-442f-b2d3-9a3afbc36741) ## 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: - [ 5.965908580000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.982954290000000, 5.166628390000000, 0.000000000000000 ] # b - 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[ 0.167619061973625, 0.096774910494385, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.193549820988771, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.207605441407544 ] # c*unit_cell: lattice: - [ 5.965908580000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.982954290000000, 5.166628390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.816829430000000 ] # c points: - symbol: F # 1 coordinates: [ 0.841069450000000, 0.682138910000000, 0.219551820000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.841069450000000, 0.158930550000000, 0.219551820000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.317861090000000, 0.158930550000000, 0.219551820000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.158930550000000, 0.317861090000000, 0.780448180000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.158930550000000, 0.841069450000000, 0.780448180000000 ] mass: 18.998403 reduced_to: 5 - 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symbol: F # 4 coordinates: [ 0.920534725000000, 0.841069455000000, 0.073183940000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.420534725000000, 0.341069455000000, 0.406517273333333 ] mass: 18.998403 reduced_to: 1 - symbol: F # 6 coordinates: [ 0.920534725000000, 0.341069455000000, 0.406517273333333 ] mass: 18.998403 reduced_to: 1 - symbol: F # 7 coordinates: [ 0.420534725000000, 0.841069455000000, 0.406517273333333 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.920534725000000, 0.841069455000000, 0.406517273333333 ] mass: 18.998403 reduced_to: 1 - symbol: F # 9 coordinates: [ 0.420534725000000, 0.341069455000000, 0.739850606666667 ] mass: 18.998403 reduced_to: 1 - symbol: F # 10 coordinates: [ 0.920534725000000, 0.341069455000000, 0.739850606666667 ] mass: 18.998403 reduced_to: 1 - symbol: F # 11 coordinates: [ 0.420534725000000, 0.841069455000000, 0.739850606666667 ] mass: 18.998403 reduced_to: 1 - symbol: F # 12 coordinates: [ 0.920534725000000, 0.841069455000000, 0.739850606666667 ] mass: 18.998403 reduced_to: 1 - 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symbol: Rb # 85 coordinates: [ 0.333333335000000, 0.166666665000000, 0.237931680000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 86 coordinates: [ 0.833333335000000, 0.166666665000000, 0.237931680000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 87 coordinates: [ 0.333333335000000, 0.666666665000000, 0.237931680000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 88 coordinates: [ 0.833333335000000, 0.666666665000000, 0.237931680000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.571265013333333 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.571265013333333 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.571265013333333 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.571265013333333 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 93 coordinates: [ 0.333333335000000, 0.166666665000000, 0.904598346666667 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 94 coordinates: [ 0.833333335000000, 0.166666665000000, 0.904598346666667 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 95 coordinates: [ 0.333333335000000, 0.666666665000000, 0.904598346666667 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 96 coordinates: [ 0.833333335000000, 0.666666665000000, 0.904598346666667 ] mass: 85.467800 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) - [ -0.545304960000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.257100970000000, 0.499118060000000 ] - [ -0.000000000000000, 0.480908750000000, -0.801682010000000 ]- # 2 (F) - [ -1.079151967500000, 0.308216713669012, 0.432248919703983 ] - [ 0.308216713303390, -0.723253962500000, -0.249559030000000 ] - [ 0.416479194155196, -0.240454375000000, -0.801682010000000 ]- # 3 (F) - [ -1.079151967500000, -0.308216713669012, -0.432248919703983 ] - [ -0.308216713303390, -0.723253962500000, -0.249559030000000 ] - [ -0.416479194155196, -0.240454375000000, -0.801682010000000 ]- # 4 (F) - [ -0.545304960000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.257100970000000, 0.499118060000000 ] - [ -0.000000000000000, 0.480908750000000, -0.801682010000000 ]- # 5 (F) - [ -1.079151967500000, 0.308216713669012, 0.432248919703983 ] - [ 0.308216713303390, -0.723253962500000, -0.249559030000000 ] - [ 0.416479194155196, -0.240454375000000, -0.801682010000000 ]- # 6 (F) - [ -1.079151967500000, -0.308216713669012, -0.432248919703983 ] - [ -0.308216713303390, -0.723253962500000, -0.249559030000000 ] - [ -0.416479194155196, -0.240454375000000, -0.801682010000000 ]- # 7 (Rb) - [ 1.352788640000000, 0.000000000000000, 0.000000000000000 ] - 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