# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ec32ab87-a58f-4ea1-9d11-184b695c6b8d/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 Sb3O4F / P2/c (13) / materials id 753510](https://mdr.nims.go.jp/datasets/d17469cb-1461-47f1-9623-3b73fcd06726) ## 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/c" number: 13 Hall_symbol: "-P 2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.220584510000000, 0.000000000000000, 0.465728060000000 ] # a - [ 0.000000000000000, 5.109329080000000, 0.000000000000000 ] # b - 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symbol: O # 108 coordinates: [ 0.867152855000000, 0.788446965000000, 0.232190975000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.367152855000000, 0.288446965000000, 0.732190975000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.867152855000000, 0.288446965000000, 0.732190975000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.367152855000000, 0.788446965000000, 0.732190975000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.867152855000000, 0.788446965000000, 0.732190975000000 ] mass: 15.999400 reduced_to: 105 - symbol: F # 113 coordinates: [ 0.000000000000000, 0.288874485000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 114 coordinates: [ 0.500000000000000, 0.288874485000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 115 coordinates: [ 0.000000000000000, 0.788874485000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 116 coordinates: [ 0.500000000000000, 0.788874485000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 117 coordinates: [ 0.000000000000000, 0.288874485000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 118 coordinates: [ 0.500000000000000, 0.288874485000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 119 coordinates: [ 0.000000000000000, 0.788874485000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 120 coordinates: [ 0.500000000000000, 0.788874485000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 121 coordinates: [ 0.000000000000000, 0.211125515000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 122 coordinates: [ 0.500000000000000, 0.211125515000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 123 coordinates: [ 0.000000000000000, 0.711125515000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 124 coordinates: [ 0.500000000000000, 0.711125515000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 125 coordinates: [ 0.000000000000000, 0.211125515000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 126 coordinates: [ 0.500000000000000, 0.211125515000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 127 coordinates: [ 0.000000000000000, 0.711125515000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 128 coordinates: [ 0.500000000000000, 0.711125515000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 121born_effective_charge:- # 1 (Sb) - [ 4.234231390000000, -1.147546840000000, 0.256414810000000 ] - [ -0.633496930000000, 3.329921000000000, -0.344732940000000 ] - [ 0.384085600000000, -0.008960770000000, 3.654668560000000 ]- # 2 (Sb) - [ 4.234231390000000, 1.147546840000000, 0.256414810000000 ] - [ 0.633496930000000, 3.329921000000000, 0.344732940000000 ] - [ 0.384085600000000, 0.008960770000000, 3.654668560000000 ]- # 3 (Sb) - [ 3.579471530000000, 0.000000000000000, 0.235207360000000 ] - [ 0.000000000000000, 3.562618360000000, 0.000000000000000 ] - [ 0.073120390000000, 0.000000000000000, 4.979141190000000 ]- # 4 (Sb) - [ 3.579471530000000, 0.000000000000000, 0.235207360000000 ] - 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