# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e2ae37d2-d43b-485a-86d5-3923372ae53d/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 GaTeO3F / P2_1/c (14) / materials id 558984](https://mdr.nims.go.jp/datasets/495ee4b5-15cd-4e81-89ab-a1681fc6afc4) ## 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/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.041670040000000, 0.000000000000000, 0.007849840000000 ] # a - [ 0.000000000000000, 4.993964410000000, 0.000000000000000 ] # b - 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symbol: O # 120 coordinates: [ 0.934109465000000, 0.978274766666667, 0.067588580000000 ] mass: 15.999400 reduced_to: 115 - symbol: F # 121 coordinates: [ 0.120866105000000, 0.312154470000000, 0.513847170000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 122 coordinates: [ 0.620866105000000, 0.312154470000000, 0.513847170000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 123 coordinates: [ 0.120866105000000, 0.645487803333333, 0.513847170000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 124 coordinates: [ 0.620866105000000, 0.645487803333333, 0.513847170000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 125 coordinates: [ 0.120866105000000, 0.978821136666667, 0.513847170000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 126 coordinates: [ 0.620866105000000, 0.978821136666667, 0.513847170000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 127 coordinates: [ 0.379133895000000, 0.145487803333333, 0.986152830000000 ] mass: 18.998403 reduced_to: 127 - symbol: F # 128 coordinates: [ 0.879133895000000, 0.145487803333333, 0.986152830000000 ] mass: 18.998403 reduced_to: 127 - symbol: F # 129 coordinates: [ 0.379133895000000, 0.478821136666667, 0.986152830000000 ] mass: 18.998403 reduced_to: 127 - symbol: F # 130 coordinates: [ 0.879133895000000, 0.478821136666667, 0.986152830000000 ] mass: 18.998403 reduced_to: 127 - symbol: F # 131 coordinates: [ 0.379133895000000, 0.812154470000000, 0.986152830000000 ] mass: 18.998403 reduced_to: 127 - symbol: F # 132 coordinates: [ 0.879133895000000, 0.812154470000000, 0.986152830000000 ] mass: 18.998403 reduced_to: 127 - symbol: F # 133 coordinates: [ 0.120866105000000, 0.187845530000000, 0.013847170000000 ] mass: 18.998403 reduced_to: 133 - symbol: F # 134 coordinates: [ 0.620866105000000, 0.187845530000000, 0.013847170000000 ] mass: 18.998403 reduced_to: 133 - symbol: F # 135 coordinates: [ 0.120866105000000, 0.521178863333333, 0.013847170000000 ] mass: 18.998403 reduced_to: 133 - symbol: F # 136 coordinates: [ 0.620866105000000, 0.521178863333333, 0.013847170000000 ] mass: 18.998403 reduced_to: 133 - symbol: F # 137 coordinates: [ 0.120866105000000, 0.854512196666667, 0.013847170000000 ] mass: 18.998403 reduced_to: 133 - symbol: F # 138 coordinates: [ 0.620866105000000, 0.854512196666667, 0.013847170000000 ] mass: 18.998403 reduced_to: 133 - symbol: F # 139 coordinates: [ 0.379133895000000, 0.021178863333333, 0.486152830000000 ] mass: 18.998403 reduced_to: 139 - symbol: F # 140 coordinates: [ 0.879133895000000, 0.021178863333333, 0.486152830000000 ] mass: 18.998403 reduced_to: 139 - symbol: F # 141 coordinates: [ 0.379133895000000, 0.354512196666667, 0.486152830000000 ] mass: 18.998403 reduced_to: 139 - symbol: F # 142 coordinates: [ 0.879133895000000, 0.354512196666667, 0.486152830000000 ] mass: 18.998403 reduced_to: 139 - symbol: F # 143 coordinates: [ 0.379133895000000, 0.687845530000000, 0.486152830000000 ] mass: 18.998403 reduced_to: 139 - symbol: F # 144 coordinates: [ 0.879133895000000, 0.687845530000000, 0.486152830000000 ] mass: 18.998403 reduced_to: 139born_effective_charge:- # 1 (Ga) - [ 3.251242030000000, 0.115515700000000, 0.182146690000000 ] - [ -0.149339730000000, 3.223159780000000, -0.039401310000000 ] - [ -0.128194770000000, -0.015615090000000, 3.990338070000000 ]- # 2 (Ga) - [ 3.251242030000000, -0.115515700000000, 0.182146690000000 ] - [ 0.149339730000000, 3.223159780000000, 0.039401310000000 ] - [ -0.128194770000000, 0.015615090000000, 3.990338070000001 ]- # 3 (Ga) - [ 3.251242030000000, -0.115515700000000, 0.182146690000000 ] - [ 0.149339730000000, 3.223159780000000, 0.039401310000000 ] - [ -0.128194770000000, 0.015615090000000, 3.990338070000001 ]- # 4 (Ga) - [ 3.251242030000000, 0.115515700000000, 0.182146690000000 ] - [ -0.149339730000000, 3.223159780000000, -0.039401310000000 ] - [ -0.128194770000000, -0.015615090000000, 3.990338070000001 ]- # 5 (Te) - [ 4.891971470000000, 0.713017810000000, -0.778078670000000 ] - [ 0.370307490000000, 4.160329180000000, 0.724447190000000 ] - [ -0.702812300000000, 0.530238660000000, 4.236104210000000 ]- # 6 (Te) - [ 4.891971470000000, -0.713017810000000, -0.778078670000000 ] - [ -0.370307490000000, 4.160329180000000, -0.724447190000000 ] - [ -0.702812300000000, -0.530238660000000, 4.236104210000000 ]- # 7 (Te) - [ 4.891971470000000, -0.713017810000000, -0.778078670000000 ] - [ -0.370307490000000, 4.160329180000000, -0.724447190000000 ] - [ -0.702812300000000, -0.530238660000000, 4.236104210000000 ]- # 8 (Te) - [ 4.891971470000000, 0.713017810000000, -0.778078670000000 ] - [ 0.370307490000000, 4.160329180000000, 0.724447190000000 ] - [ -0.702812300000000, 0.530238660000000, 4.236104210000000 ]- # 9 (O) - [ -2.484211280000000, 0.916455550000000, 1.113951340000000 ] - [ 0.578795530000000, -1.719627020000000, -0.114958030000000 ] - [ 1.438775280000000, -0.483435450000000, -2.694010990000000 ]- # 10 (O) - [ -2.483525280000000, -1.890791320000000, 0.321191700000000 ] - [ -1.241998950000000, -2.468495050000000, 0.384952240000000 ] - [ 0.083043400000000, 0.116274420000000, -1.770511650000000 ]- # 11 (O) - [ -1.892211310000000, 0.664696450000000, -0.516617270000000 ] - [ 0.701240140000000, -1.697803190000000, -0.021700730000000 ] - [ -0.369474560000000, 0.225996510000000, -2.202502690000000 ]- # 12 (O) - [ -2.483525280000000, 1.890791320000000, 0.321191700000000 ] - [ 1.241998950000000, -2.468495050000000, -0.384952240000000 ] - [ 0.083043400000000, -0.116274420000000, -1.770511650000000 ]- # 13 (O) - [ -2.483525280000000, -1.890791320000000, 0.321191700000000 ] - [ -1.241998950000000, -2.468495050000000, 0.384952240000000 ] - [ 0.083043400000000, 0.116274420000000, -1.770511650000000 ]- # 14 (O) - [ -2.483525280000000, 1.890791320000000, 0.321191700000000 ] - [ 1.241998950000000, -2.468495050000000, -0.384952240000000 ] - [ 0.083043400000000, -0.116274420000000, -1.770511650000000 ]- # 15 (O) - [ -1.892211310000000, -0.664696450000000, -0.516617270000000 ] - [ -0.701240140000000, -1.697803190000000, 0.021700730000000 ] - [ -0.369474560000000, -0.225996510000000, -2.202502690000000 ]- # 16 (O) - [ -2.484211280000000, 0.916455550000000, 1.113951340000001 ] - [ 0.578795530000000, -1.719627020000000, -0.114958030000000 ] - [ 1.438775280000000, -0.483435450000000, -2.694010990000000 ]- # 17 (O) - [ -2.484211280000000, -0.916455550000000, 1.113951340000001 ] - [ -0.578795530000000, -1.719627020000000, 0.114958030000000 ] - [ 1.438775280000000, 0.483435450000000, -2.694010990000000 ]- # 18 (O) - [ -1.892211310000000, 0.664696450000000, -0.516617270000000 ] - [ 0.701240140000000, -1.697803190000000, -0.021700730000000 ] - [ -0.369474560000000, 0.225996510000000, -2.202502690000000 ]- # 19 (O) - [ -1.892211310000000, -0.664696450000000, -0.516617270000000 ] - [ -0.701240140000000, -1.697803190000000, 0.021700730000000 ] - [ -0.369474560000000, -0.225996510000000, -2.202502690000000 ]- # 20 (O) - [ -2.484211280000000, -0.916455550000000, 1.113951340000001 ] - [ -0.578795530000000, -1.719627020000000, 0.114958030000000 ] - [ 1.438775280000000, 0.483435450000000, -2.694010990000000 ]- # 21 (F) - [ -1.283265640000000, 0.061216020000000, -0.322593790000000 ] - [ 0.015778330000000, -1.497563720000000, -0.086313100000000 ] - [ -0.321337030000000, -0.059678790000000, -1.559416960000000 ]- # 22 (F) - [ -1.283265640000000, -0.061216020000000, -0.322593790000000 ] - [ -0.015778330000000, -1.497563720000000, 0.086313100000000 ] - [ -0.321337030000000, 0.059678790000000, -1.559416960000001 ]- # 23 (F) - [ -1.283265640000000, -0.061216020000000, -0.322593790000000 ] - [ -0.015778330000000, -1.497563720000000, 0.086313100000000 ] - [ -0.321337030000000, 0.059678790000000, -1.559416960000001 ]- # 24 (F) - [ -1.283265640000000, 0.061216020000000, -0.322593790000000 ] - [ 0.015778330000000, -1.497563720000000, -0.086313100000000 ] - [ -0.321337030000000, -0.059678790000000, -1.559416960000001 ]dielectric_constant: - [ 4.562900800000000, 0.000000000000000, -0.323073740000000 ] - [ 0.000000000000000, 4.131534550000000, 0.000000000000000 ] - [ -0.323069830000000, 0.000000000000000, 4.386917150000000 ]displacements:- atom: 1 displacement: [ 0.0099999878789013, 0.0000000000000000, 0.0000155699012884 ] forces: - [ -0.1355328100000000, -0.0147269900000000, -0.0009883800000000 ] - [ 0.0098349300000000, 0.0011084900000000, 0.0009749500000000 ] - 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