# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f17cc51a-a3a0-402a-abd1-f543b708315c/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 KSeO2F / P2_1/m (11) / materials id 9205](https://mdr.nims.go.jp/datasets/e95dddb8-4260-4892-9d44-384503ee872b) ## 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: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.466875480000000, 0.000000000000000, -0.034503780000000 ] # a - [ 0.000000000000000, 6.085104850000000, 0.000000000000000 ] # b - 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symbol: Se # 10 coordinates: [ 0.567648400000000, 0.250000000000000, 0.646764090000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.224435247464200, 0.000000000000000, 0.073160208695029 ] # a* - [ 0.000000000000000, 0.164335705735621, 0.000000000000000 ] # b* - [ 0.001135250005699, 0.000000000000000, 0.146969996160631 ] # c*unit_cell: lattice: - [ 4.466875480000000, 0.000000000000000, -0.034503780000000 ] # a - [ 0.000000000000000, 6.085104850000000, 0.000000000000000 ] # b - [ -2.223566380000000, 0.000000000000000, 6.821285500000000 ] # c points: - symbol: O # 1 coordinates: [ 0.640784870000000, 0.468886210000000, 0.792592280000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.359215130000000, 0.968886210000000, 0.207407720000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.359215130000000, 0.531113790000000, 0.207407720000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.640784870000000, 0.031113790000000, 0.792592280000000 ] mass: 15.999400 reduced_to: 4 - 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symbol: K # 83 coordinates: [ 0.386752273333333, 0.875000000000000, 0.914434285000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 84 coordinates: [ 0.720085606666667, 0.875000000000000, 0.914434285000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 85 coordinates: [ 0.279914393333333, 0.125000000000000, 0.085565715000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 86 coordinates: [ 0.613247726666667, 0.125000000000000, 0.085565715000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 87 coordinates: [ 0.946581060000000, 0.125000000000000, 0.085565715000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 88 coordinates: [ 0.279914393333333, 0.625000000000000, 0.085565715000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 89 coordinates: [ 0.613247726666667, 0.625000000000000, 0.085565715000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 90 coordinates: [ 0.946581060000000, 0.625000000000000, 0.085565715000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 91 coordinates: [ 0.279914393333333, 0.125000000000000, 0.585565715000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 92 coordinates: [ 0.613247726666667, 0.125000000000000, 0.585565715000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 93 coordinates: [ 0.946581060000000, 0.125000000000000, 0.585565715000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 94 coordinates: [ 0.279914393333333, 0.625000000000000, 0.585565715000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 95 coordinates: [ 0.613247726666667, 0.625000000000000, 0.585565715000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 96 coordinates: [ 0.946581060000000, 0.625000000000000, 0.585565715000000 ] mass: 39.098300 reduced_to: 85 - symbol: Se # 97 coordinates: [ 0.144117200000000, 0.375000000000000, 0.176617955000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.477450533333333, 0.375000000000000, 0.176617955000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.810783866666667, 0.375000000000000, 0.176617955000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.144117200000000, 0.875000000000000, 0.176617955000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.477450533333333, 0.875000000000000, 0.176617955000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 102 coordinates: [ 0.810783866666667, 0.875000000000000, 0.176617955000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 103 coordinates: [ 0.144117200000000, 0.375000000000000, 0.676617955000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 104 coordinates: [ 0.477450533333333, 0.375000000000000, 0.676617955000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 105 coordinates: [ 0.810783866666667, 0.375000000000000, 0.676617955000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 106 coordinates: [ 0.144117200000000, 0.875000000000000, 0.676617955000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 107 coordinates: [ 0.477450533333333, 0.875000000000000, 0.676617955000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 108 coordinates: [ 0.810783866666667, 0.875000000000000, 0.676617955000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 109 coordinates: [ 0.189216133333333, 0.125000000000000, 0.323382045000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 110 coordinates: [ 0.522549466666667, 0.125000000000000, 0.323382045000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 111 coordinates: [ 0.855882800000000, 0.125000000000000, 0.323382045000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 112 coordinates: [ 0.189216133333333, 0.625000000000000, 0.323382045000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 113 coordinates: [ 0.522549466666667, 0.625000000000000, 0.323382045000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 114 coordinates: [ 0.855882800000000, 0.625000000000000, 0.323382045000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 115 coordinates: [ 0.189216133333333, 0.125000000000000, 0.823382045000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 116 coordinates: [ 0.522549466666667, 0.125000000000000, 0.823382045000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 117 coordinates: [ 0.855882800000000, 0.125000000000000, 0.823382045000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 118 coordinates: [ 0.189216133333333, 0.625000000000000, 0.823382045000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 119 coordinates: [ 0.522549466666667, 0.625000000000000, 0.823382045000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 120 coordinates: [ 0.855882800000000, 0.625000000000000, 0.823382045000000 ] mass: 78.960000 reduced_to: 109born_effective_charge:- # 1 (O) - [ -0.745078720000000, 0.157256290000000, 0.100208940000000 ] - [ -0.082835540000000, -1.774690690000000, -0.722179780000000 ] - [ -0.051949780000000, -0.179896470000000, -1.105201490000000 ]- # 2 (O) - [ -0.745078720000000, -0.157256290000000, 0.100208940000000 ] - [ 0.082835540000000, -1.774690690000000, 0.722179780000000 ] - [ -0.051949780000000, 0.179896470000000, -1.105201490000000 ]- # 3 (O) - [ -0.745078720000000, 0.157256290000000, 0.100208940000000 ] - [ -0.082835540000000, -1.774690690000000, -0.722179780000000 ] - [ -0.051949780000000, -0.179896470000000, -1.105201490000000 ]- # 4 (O) - [ -0.745078720000000, -0.157256290000000, 0.100208940000000 ] - [ 0.082835540000000, -1.774690690000000, 0.722179780000000 ] - [ -0.051949780000000, 0.179896470000000, -1.105201490000000 ]- # 5 (F) - [ -2.604688080000000, 0.000000000000000, 0.222353200000000 ] - [ 0.000000000000000, -0.546306700000000, 0.000000000000000 ] - [ 0.520351640000000, 0.000000000000000, -0.641661080000000 ]- # 6 (F) - [ -2.604688080000000, 0.000000000000000, 0.222353200000000 ] - [ 0.000000000000000, -0.546306700000000, 0.000000000000000 ] - [ 0.520351640000000, 0.000000000000000, -0.641661080000000 ]- # 7 (K) - [ 1.179676200000000, 0.000000000000000, -0.049369650000000 ] - [ 0.000000000000000, 1.249682330000000, 0.000000000000000 ] - [ -0.006422520000000, 0.000000000000000, 1.279115790000000 ]- # 8 (K) - [ 1.179676200000000, 0.000000000000000, -0.049369650000000 ] - [ 0.000000000000000, 1.249682330000000, 0.000000000000000 ] - [ -0.006422520000000, 0.000000000000000, 1.279115790000000 ]- # 9 (Se) - [ 2.915169320000000, 0.000000000000000, -0.373401450000000 ] - [ 0.000000000000000, 2.846005750000000, 0.000000000000000 ] - [ -0.410029550000000, 0.000000000000000, 1.572948270000000 ]- # 10 (Se) - 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