# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/87eb4bc3-c9f6-449a-8fc9-d95ef561db10/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 LiGaPdF6 / P-31c (163) / materials id 9245](https://mdr.nims.go.jp/datasets/e22ec6d5-1def-4a60-b630-35809ff9b0ce) ## 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-31c" number: 163 Hall_symbol: "-P 3 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.078738040000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.539369020000000, 4.398316160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.108539349999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 6.941000 - symbol: F # 3 coordinates: [ 0.013375170000000, 0.655155850000000, 0.635797000000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.986624830000000, 0.641780690000000, 0.135797000000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.655155850000000, 0.013375170000000, 0.135797000000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.358219310000000, 0.344844150000000, 0.135797000000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.641780690000000, 0.655155850000000, 0.864203000000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.641780690000000, 0.986624830000000, 0.635797000000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.344844150000000, 0.358219310000000, 0.635797000000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.344844150000000, 0.986624830000000, 0.864203000000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.358219310000000, 0.013375170000000, 0.364203000000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.013375170000000, 0.358219310000000, 0.864203000000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.986624830000000, 0.344844150000000, 0.364203000000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.655155850000000, 0.641780690000000, 0.364203000000000 ] mass: 18.998403 - symbol: Ga # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 69.723000 - symbol: Ga # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 69.723000 - symbol: Pd # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 - symbol: Pd # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reciprocal_lattice: # without 2pi - [ 0.196899306899475, 0.113679867888351, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.227359735776702, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.109787086773688 ] # c*unit_cell: lattice: - [ 5.078738040000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.539369020000000, 4.398316160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.108539349999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.013375170000000, 0.655155850000000, 0.635797000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.986624830000000, 0.641780690000000, 0.135797000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.655155850000000, 0.013375170000000, 0.135797000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.358219310000000, 0.344844150000000, 0.135797000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.641780690000000, 0.655155850000000, 0.864203000000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.641780690000000, 0.986624830000000, 0.635797000000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.344844150000000, 0.358219310000000, 0.635797000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.344844150000000, 0.986624830000000, 0.864203000000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.358219310000000, 0.013375170000000, 0.364203000000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.013375170000000, 0.358219310000000, 0.864203000000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.986624830000000, 0.344844150000000, 0.364203000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.655155850000000, 0.641780690000000, 0.364203000000000 ] mass: 18.998403 reduced_to: 14 - symbol: Ga # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 15 - symbol: Ga # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 16 - symbol: Pd # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 17 - symbol: Pd # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 18supercell: lattice: - [ 10.157476080000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.078738040000000, 8.796632320000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.217078699999998 ] # c points: - symbol: Li # 1 coordinates: [ 0.333333335000000, 0.166666665000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.833333335000000, 0.166666665000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.333333335000000, 0.666666665000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.833333335000000, 0.666666665000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: F # 17 coordinates: [ 0.006687585000000, 0.327577925000000, 0.317898500000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.506687585000000, 0.327577925000000, 0.317898500000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.006687585000000, 0.827577925000000, 0.317898500000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 20 coordinates: [ 0.506687585000000, 0.827577925000000, 0.317898500000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 21 coordinates: [ 0.006687585000000, 0.327577925000000, 0.817898500000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 22 coordinates: [ 0.506687585000000, 0.327577925000000, 0.817898500000000 ] mass: 18.998403 reduced_to: 17 - 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symbol: Ga # 113 coordinates: [ 0.166666665000000, 0.333333335000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 113 - symbol: Ga # 114 coordinates: [ 0.666666665000000, 0.333333335000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 113 - symbol: Ga # 115 coordinates: [ 0.166666665000000, 0.833333335000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 113 - symbol: Ga # 116 coordinates: [ 0.666666665000000, 0.833333335000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 113 - symbol: Ga # 117 coordinates: [ 0.166666665000000, 0.333333335000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 113 - symbol: Ga # 118 coordinates: [ 0.666666665000000, 0.333333335000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 113 - symbol: Ga # 119 coordinates: [ 0.166666665000000, 0.833333335000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 113 - symbol: Ga # 120 coordinates: [ 0.666666665000000, 0.833333335000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 113 - symbol: Ga # 121 coordinates: [ 0.333333335000000, 0.166666665000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 121 - symbol: Ga # 122 coordinates: [ 0.833333335000000, 0.166666665000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 121 - symbol: Ga # 123 coordinates: [ 0.333333335000000, 0.666666665000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 121 - symbol: Ga # 124 coordinates: [ 0.833333335000000, 0.666666665000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 121 - symbol: Ga # 125 coordinates: [ 0.333333335000000, 0.166666665000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 121 - symbol: Ga # 126 coordinates: [ 0.833333335000000, 0.166666665000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 121 - symbol: Ga # 127 coordinates: [ 0.333333335000000, 0.666666665000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 121 - symbol: Ga # 128 coordinates: [ 0.833333335000000, 0.666666665000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 121 - symbol: Pd # 129 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 129 - symbol: Pd # 130 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 129 - symbol: Pd # 131 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 129 - symbol: Pd # 132 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 129 - symbol: Pd # 133 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 129 - symbol: Pd # 134 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 129 - symbol: Pd # 135 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 129 - symbol: Pd # 136 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 129 - symbol: Pd # 137 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 137 - symbol: Pd # 138 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 137 - symbol: Pd # 139 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 137 - symbol: Pd # 140 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 137 - symbol: Pd # 141 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 137 - symbol: Pd # 142 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 137 - symbol: Pd # 143 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 137 - symbol: Pd # 144 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 137born_effective_charge:- # 1 (Li) - [ 1.277447560000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.277447560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.852829600000000 ]- # 2 (Li) - [ 1.277447560000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.277447560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.852829600000000 ]- # 3 (F) - [ -1.027675320000000, 0.093193630000000, -0.376971260000000 ] - [ 0.176825370000000, -1.073921740000000, 0.193246060000000 ] - [ -0.340361510000000, 0.364211560000000, -0.988860830000000 ]- # 4 (F) - [ -0.945438478262638, 0.129345907159885, 0.021129632927481 ] - [ 0.045714167342679, -1.156158581737362, 0.423089717790708 ] - [ -0.145235708441502, 0.476867494009373, -0.988860830000000 ]- # 5 (F) - [ -1.179281791737362, 0.089295332622249, 0.355841627072519 ] - [ 0.005663592772145, -0.922315268262638, -0.229843657790708 ] - [ 0.485597218441502, -0.112655934009373, -0.988860830000000 ]- # 6 (F) - [ -1.027675320000000, -0.093193630000000, -0.376971260000000 ] - [ -0.176825370000000, -1.073921740000000, -0.193246060000000 ] - [ -0.340361510000000, -0.364211560000000, -0.988860830000000 ]- # 7 (F) - [ -1.027675320000000, -0.093193630000000, -0.376971260000000 ] - [ -0.176825370000000, -1.073921740000000, -0.193246060000000 ] - [ -0.340361510000000, -0.364211560000000, -0.988860830000000 ]- # 8 (F) - [ -1.179281791737362, -0.089295332622249, 0.355841627072519 ] - [ -0.005663592772145, -0.922315268262638, 0.229843657790708 ] - [ 0.485597218441502, 0.112655934009373, -0.988860830000000 ]- # 9 (F) - [ -0.945438478262638, -0.129345907159885, 0.021129632927481 ] - [ -0.045714167342679, -1.156158581737362, -0.423089717790708 ] - [ -0.145235708441502, -0.476867494009373, -0.988860830000000 ]- # 10 (F) - [ -1.179281791737362, 0.089295332622249, 0.355841627072519 ] - [ 0.005663592772145, -0.922315268262638, -0.229843657790708 ] - [ 0.485597218441502, -0.112655934009373, -0.988860830000000 ]- # 11 (F) - [ -1.179281791737362, -0.089295332622249, 0.355841627072519 ] - [ -0.005663592772145, -0.922315268262638, 0.229843657790708 ] - [ 0.485597218441502, 0.112655934009373, -0.988860830000000 ]- # 12 (F) - [ -0.945438478262638, 0.129345907159885, 0.021129632927481 ] - [ 0.045714167342679, -1.156158581737362, 0.423089717790708 ] - [ -0.145235708441502, 0.476867494009373, -0.988860830000000 ]- # 13 (F) - [ -1.027675320000000, 0.093193630000000, -0.376971260000000 ] - [ 0.176825370000000, -1.073921740000000, 0.193246060000000 ] - [ -0.340361510000000, 0.364211560000000, -0.988860830000000 ]- # 14 (F) - [ -0.945438478262638, -0.129345907159885, 0.021129632927481 ] - [ -0.045714167342679, -1.156158581737362, -0.423089717790708 ] - [ -0.145235708441502, -0.476867494009373, -0.988860830000000 ]- # 15 (Ga) - [ 2.990838490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.990838490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.265393370000000 ]- # 16 (Ga) - [ 2.990838490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.990838490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.265393370000000 ]- # 17 (Pd) - [ 2.036505170000000, -0.236155220000000, 0.000000000000000 ] - 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