# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/be2fd4df-89a0-4cc2-bbd1-27d976e82db7/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 AsF5 / P6_3/mmc (194) / materials id 8723](https://mdr.nims.go.jp/datasets/d68b5e59-e932-46c9-8903-e7f5cbbe0855) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.816093520000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.908046750000000, 5.036884720000000, 0.000000000000000 ] # b - 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symbol: F # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.481908840000000 ] mass: 18.998403 - symbol: As # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 74.921600 - symbol: As # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.171936712599491, 0.099267707338085, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.198535415358881, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.154955023916921 ] # c*unit_cell: lattice: - [ 5.816093520000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.908046750000000, 5.036884720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.453485500000000 ] # c points: - symbol: F # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.518091160000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.018091160000000 ] mass: 18.998403 reduced_to: 2 - 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symbol: F # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.740954420000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.740954420000000 ] mass: 18.998403 reduced_to: 73 - symbol: As # 81 coordinates: [ 0.333333335000000, 0.166666665000000, 0.375000000000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 82 coordinates: [ 0.833333335000000, 0.166666665000000, 0.375000000000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 83 coordinates: [ 0.333333335000000, 0.666666665000000, 0.375000000000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 84 coordinates: [ 0.833333335000000, 0.666666665000000, 0.375000000000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 85 coordinates: [ 0.333333335000000, 0.166666665000000, 0.875000000000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 86 coordinates: [ 0.833333335000000, 0.166666665000000, 0.875000000000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 87 coordinates: [ 0.333333335000000, 0.666666665000000, 0.875000000000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 88 coordinates: [ 0.833333335000000, 0.666666665000000, 0.875000000000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 89 coordinates: [ 0.166666665000000, 0.333333335000000, 0.125000000000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 90 coordinates: [ 0.666666665000000, 0.333333335000000, 0.125000000000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 91 coordinates: [ 0.166666665000000, 0.833333335000000, 0.125000000000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 92 coordinates: [ 0.666666665000000, 0.833333335000000, 0.125000000000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 89born_effective_charge:- # 1 (F) - 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[ 0.216927064689342, -0.541562165271729, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.551142160000000 ]- # 7 (F) - [ -0.416319265271729, -0.000000003120534, 0.000000000000000 ] - [ -0.000000002966735, -0.917290854728271, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.551142160000000 ]- # 8 (F) - [ -0.792047960000000, -0.216927060000000, 0.000000000000000 ] - [ -0.216927060000000, -0.541562160000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.551142160000000 ]- # 9 (F) - [ -0.500398160000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.500398160000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.059331640000000 ]- # 10 (F) - [ -0.500398160000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.500398160000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.059331640000000 ]- # 11 (As) - [ 3.001211510000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.001211510000000, 0.000000000000000 ] - 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