# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e3ba1ed2-3e57-4efc-962d-fa56b8a51295/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 Na3GaS3 / P2_1/c (14) / materials id 18165](https://mdr.nims.go.jp/datasets/a639afdd-67b4-4df2-b7d4-bd179e0bc6f4) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.124548370000000, 0.000000000000000, 0.021683180000000 ] # a - [ 0.000000000000000, 6.885962660000000, 0.000000000000000 ] # b - 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symbol: Na # 10 coordinates: [ 0.689742710000000, 0.003281490000000, 0.398367660000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.689742710000000, 0.496718510000000, 0.898367660000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.310257290000000, 0.996718510000000, 0.601632340000000 ] mass: 22.989769 - symbol: S # 13 coordinates: [ 0.049592150000000, 0.257216310000000, 0.927421670000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.049592150000000, 0.242783690000000, 0.427421670000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.950407850000000, 0.757216310000000, 0.572578330000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.950407850000000, 0.742783690000000, 0.072578330000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.351850230000000, 0.696579910000000, 0.429730050000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.648149770000000, 0.196579910000000, 0.070269950000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.648149770000000, 0.303420090000000, 0.570269950000000 ] mass: 32.065000 - 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symbol: Ga # 25 coordinates: [ 0.667629780000000, 0.642294170000000, 0.582619390000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.332370220000000, 0.357705830000000, 0.417380610000000 ] mass: 69.723000 reduced_to: 26 - symbol: Ga # 27 coordinates: [ 0.667629780000000, 0.857705830000000, 0.082619390000000 ] mass: 69.723000 reduced_to: 27 - symbol: Ga # 28 coordinates: [ 0.332370220000000, 0.142294170000000, 0.917380610000000 ] mass: 69.723000 reduced_to: 28supercell: lattice: - [ 14.249096740000001, 0.000000000000000, 0.043366360000000 ] # a - [ 0.000000000000000, 13.771925319999999, 0.000000000000000 ] # b - [ -6.984822490000000, 0.000000000000000, 12.604084210000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.467360090000000, 0.232325015000000, 0.210073630000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.967360090000000, 0.232325015000000, 0.210073630000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.467360090000000, 0.732325015000000, 0.210073630000000 ] mass: 22.989769 reduced_to: 1 - 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