# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bb7324e9-3a4c-49d3-8308-ba68b95ac336/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 LiAsS2 / Cc (9) / materials id 555874](https://mdr.nims.go.jp/datasets/71912bec-3ac0-49a0-b092-0b09039386db) ## 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: "Cc" number: 9 Hall_symbol: "C -2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - 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[ 0.085346405399305, -0.189352664816479, 0.037534615246878 ] # a* - [ 0.085346405399305, 0.189352664816479, 0.037534615246878 ] # b* - [ 0.000749432051474, 0.000000000000000, 0.209422853033402 ] # c*unit_cell: lattice: - [ 11.735424540000000, 0.000000000000000, -0.041995910000000 ] # a - [ 0.000000000000000, 5.281150920000000, 0.000000000000000 ] # b - [ -2.103326540000000, 0.000000000000000, 4.782554940000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.997446440000000, 0.236825970000000, 0.996473130000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.997446440000000, 0.763174030000000, 0.496473130000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.497446440000000, 0.736825970000000, 0.996473130000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.497446440000000, 0.263174030000000, 0.496473130000000 ] mass: 6.941000 reduced_to: 2 - symbol: As # 5 coordinates: [ 0.777518180000000, 0.280543350000000, 0.309086240000000 ] mass: 74.921600 reduced_to: 5 - 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