# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0cb367b5-a6b6-4144-8406-0cbdd6ad9563/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 AsO2 / Pnma (62) / materials id 27356](https://mdr.nims.go.jp/datasets/343d4e82-855e-4420-ac73-e6e93377fcd6) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.640505490000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.265277460000000, 0.000000000000000 ] # b - 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symbol: O # 57 coordinates: [ 0.586520090000000, 0.498197705000000, 0.342009360000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.586520090000000, 0.998197705000000, 0.342009360000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.586520090000000, 0.498197705000000, 0.842009360000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.586520090000000, 0.998197705000000, 0.842009360000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.413479910000000, 0.248197705000000, 0.157990640000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.413479910000000, 0.748197705000000, 0.157990640000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.413479910000000, 0.248197705000000, 0.657990640000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.413479910000000, 0.748197705000000, 0.657990640000000 ] mass: 15.999400 reduced_to: 61 - symbol: As # 65 coordinates: [ 0.767735340000000, 0.125000000000000, 0.103315550000000 ] mass: 74.921600 reduced_to: 65 - 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symbol: As # 93 coordinates: [ 0.073114820000000, 0.125000000000000, 0.332784910000000 ] mass: 74.921600 reduced_to: 93 - symbol: As # 94 coordinates: [ 0.073114820000000, 0.625000000000000, 0.332784910000000 ] mass: 74.921600 reduced_to: 93 - symbol: As # 95 coordinates: [ 0.073114820000000, 0.125000000000000, 0.832784910000000 ] mass: 74.921600 reduced_to: 93 - symbol: As # 96 coordinates: [ 0.073114820000000, 0.625000000000000, 0.832784910000000 ] mass: 74.921600 reduced_to: 93born_effective_charge:- # 1 (O) - [ -1.729963240000000, 0.000000000000000, 0.474189380000000 ] - [ 0.000000000000000, -1.567281660000000, 0.000000000000000 ] - [ 0.182391570000000, 0.000000000000000, -1.405538950000000 ]- # 2 (O) - [ -1.729963240000000, 0.000000000000000, 0.474189380000000 ] - [ 0.000000000000000, -1.567281660000000, 0.000000000000000 ] - [ 0.182391570000000, 0.000000000000000, -1.405538950000000 ]- # 3 (O) - [ -1.729963240000000, 0.000000000000000, -0.474189380000000 ] - [ 0.000000000000000, -1.567281660000000, 0.000000000000000 ] - [ -0.182391570000000, 0.000000000000000, -1.405538950000000 ]- # 4 (O) - [ -1.729963240000000, 0.000000000000000, -0.474189380000000 ] - [ 0.000000000000000, -1.567281660000000, 0.000000000000000 ] - [ -0.182391570000000, 0.000000000000000, -1.405538950000000 ]- # 5 (O) - [ -1.504461730000000, 0.000000000000000, -1.100779250000000 ] - [ 0.000000000000000, -1.047956530000000, 0.000000000000000 ] - [ -0.959779140000000, 0.000000000000000, -3.064130040000000 ]- # 6 (O) - [ -1.504461730000000, 0.000000000000000, -1.100779250000000 ] - [ 0.000000000000000, -1.047956530000000, 0.000000000000000 ] - [ -0.959779140000000, 0.000000000000000, -3.064130040000000 ]- # 7 (O) - [ -1.504461730000000, 0.000000000000000, 1.100779250000000 ] - [ 0.000000000000000, -1.047956530000000, 0.000000000000000 ] - [ 0.959779140000000, 0.000000000000000, -3.064130040000000 ]- # 8 (O) - [ -1.504461730000000, 0.000000000000000, 1.100779250000000 ] - [ 0.000000000000000, -1.047956530000000, 0.000000000000000 ] - [ 0.959779140000000, 0.000000000000000, -3.064130040000000 ]- # 9 (O) - 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