# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d0d8c9fe-fce7-4514-a62c-a66ebae201fa/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 PtPbF6 / R-3m (166) / materials id 20458](https://mdr.nims.go.jp/datasets/2f5dbe0d-c8d8-4840-b7d7-72b4346eb266) ## 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-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.644240216666670, 2.104003066666665, 2.352421049999998 ] # a - [ -3.644240213333330, 2.104003066666665, 2.352421049999998 ] # b - [ -0.000000003333330, -4.208006133333336, 2.352421049999998 ] # c points: - symbol: F # 1 coordinates: [ 0.295070500000000, 0.295070500000001, 0.940121620000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.940121620000000, 0.295070500000002, 0.295070500000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.059878380000000, 0.704929500000001, 0.704929500000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.704929500000000, 0.704929500000001, 0.059878380000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.704929500000000, 0.059878380000002, 0.704929500000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.295070500000000, 0.940121620000001, 0.295070500000000 ] mass: 18.998403 - symbol: Pt # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 - symbol: Pb # 8 coordinates: [ 0.500000000000000, 0.500000000000002, 0.500000000000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.137202810600124, 0.079214079617309, 0.141697989538622 ] # a* - [ -0.137202810600124, 0.079214079834677, 0.141697989538622 ] # b* - [ 0.000000000000000, -0.158428159451986, 0.141697989538622 ] # c*unit_cell: lattice: - [ 7.288480430000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.644240210000000, 6.312009200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.057263150000000 ] # c points: - symbol: F # 1 coordinates: [ 0.784982960000000, 0.569965920000000, 0.510087540000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.430034080000000, 0.215017040000000, 0.510087540000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.569965920000000, 0.784982960000000, 0.489912460000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.215017040000000, 0.430034080000000, 0.489912460000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.215017040000000, 0.784982960000000, 0.489912460000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.784982960000000, 0.215017040000000, 0.510087540000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.451649630000000, 0.903299250000000, 0.843420870000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.096700750000000, 0.548350370000000, 0.843420870000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 9 coordinates: [ 0.236632580000000, 0.118316300000000, 0.823245800000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 10 coordinates: [ 0.881683700000000, 0.763367420000000, 0.823245800000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 11 coordinates: [ 0.881683700000000, 0.118316300000000, 0.823245800000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 12 coordinates: [ 0.451649630000000, 0.548350370000000, 0.843420870000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 13 coordinates: [ 0.118316300000000, 0.236632580000000, 0.176754200000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.763367420000000, 0.881683700000000, 0.176754200000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 15 coordinates: [ 0.903299250000000, 0.451649630000000, 0.156579130000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.548350370000000, 0.096700750000000, 0.156579130000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 17 coordinates: [ 0.548350370000000, 0.451649630000000, 0.156579130000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.118316300000000, 0.881683700000000, 0.176754200000000 ] mass: 18.998403 reduced_to: 6 - symbol: Pt # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 19 - symbol: Pt # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 19 - symbol: Pt # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 19 - symbol: Pb # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 22 - symbol: Pb # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 207.200000 reduced_to: 22 - symbol: Pb # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 207.200000 reduced_to: 22supercell: lattice: - [ 7.288480430000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.644240210000000, 6.312009200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.114526300000000 ] # c points: - symbol: F # 1 coordinates: [ 0.784982960000000, 0.569965920000000, 0.255043770000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.784982960000000, 0.569965920000000, 0.755043770000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.430034080000000, 0.215017040000000, 0.255043770000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.430034080000000, 0.215017040000000, 0.755043770000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 5 coordinates: [ 0.569965920000000, 0.784982960000000, 0.244956230000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.569965920000000, 0.784982960000000, 0.744956230000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.215017040000000, 0.430034080000000, 0.244956230000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.215017040000000, 0.430034080000000, 0.744956230000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 9 coordinates: [ 0.215017040000000, 0.784982960000000, 0.244956230000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.215017040000000, 0.784982960000000, 0.744956230000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.784982960000000, 0.215017040000000, 0.255043770000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.784982960000000, 0.215017040000000, 0.755043770000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 13 coordinates: [ 0.451649630000000, 0.903299250000000, 0.421710435000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.451649630000000, 0.903299250000000, 0.921710435000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 15 coordinates: [ 0.096700750000000, 0.548350370000000, 0.421710435000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 16 coordinates: [ 0.096700750000000, 0.548350370000000, 0.921710435000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 17 coordinates: [ 0.236632580000000, 0.118316300000000, 0.411622900000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 18 coordinates: [ 0.236632580000000, 0.118316300000000, 0.911622900000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 19 coordinates: [ 0.881683700000000, 0.763367420000000, 0.411622900000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 20 coordinates: [ 0.881683700000000, 0.763367420000000, 0.911622900000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 21 coordinates: [ 0.881683700000000, 0.118316300000000, 0.411622900000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 22 coordinates: [ 0.881683700000000, 0.118316300000000, 0.911622900000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 23 coordinates: [ 0.451649630000000, 0.548350370000000, 0.421710435000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 24 coordinates: [ 0.451649630000000, 0.548350370000000, 0.921710435000000 ] mass: 18.998403 reduced_to: 11 - 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symbol: F # 34 coordinates: [ 0.548350370000000, 0.451649630000000, 0.578289565000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 35 coordinates: [ 0.118316300000000, 0.881683700000000, 0.088377100000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 36 coordinates: [ 0.118316300000000, 0.881683700000000, 0.588377100000000 ] mass: 18.998403 reduced_to: 11 - symbol: Pt # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 37 - symbol: Pt # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 37 - symbol: Pt # 39 coordinates: [ 0.666666670000000, 0.333333330000000, 0.166666665000000 ] mass: 195.084000 reduced_to: 37 - symbol: Pt # 40 coordinates: [ 0.666666670000000, 0.333333330000000, 0.666666665000000 ] mass: 195.084000 reduced_to: 37 - symbol: Pt # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.333333335000000 ] mass: 195.084000 reduced_to: 37 - symbol: Pt # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.833333335000000 ] mass: 195.084000 reduced_to: 37 - symbol: Pb # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.416666665000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 46 coordinates: [ 0.666666670000000, 0.333333330000000, 0.916666665000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 47 coordinates: [ 0.333333330000000, 0.666666670000000, 0.083333335000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 48 coordinates: [ 0.333333330000000, 0.666666670000000, 0.583333335000000 ] mass: 207.200000 reduced_to: 43born_effective_charge:- # 1 (F) - [ -0.368903820000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.638253460000000, -0.488108680000000 ] - [ -0.000000000000000, -0.449884930000000, -1.268578840000000 ]- # 2 (F) - [ -1.320916049999999, -0.549644517375044, 0.422714516194407 ] - [ -0.549644517149589, -0.686241230000001, 0.244054339665151 ] - [ 0.389611778614436, 0.224942465308630, -1.268578840000000 ]- # 3 (F) - [ -1.320916049999999, -0.549644517375044, 0.422714516194407 ] - [ -0.549644517149589, -0.686241230000001, 0.244054339665151 ] - [ 0.389611778614436, 0.224942465308630, -1.268578840000000 ]- # 4 (F) - [ -0.368903820000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.638253460000000, -0.488108680000000 ] - [ -0.000000000000000, -0.449884930000000, -1.268578840000000 ]- # 5 (F) - [ -1.320916050000002, 0.549644515866787, -0.422714516194407 ] - [ 0.549644518657846, -0.686241230000000, 0.244054340334849 ] - [ -0.389611778614437, 0.224942464691371, -1.268578839999999 ]- # 6 (F) - [ -1.320916050000002, 0.549644515866787, -0.422714516194407 ] - [ 0.549644518657846, -0.686241230000000, 0.244054340334849 ] - [ -0.389611778614437, 0.224942464691371, -1.268578839999999 ]- # 7 (Pt) - [ 2.578840320000000, -0.000000000000000, 0.000000000000000 ] - 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