# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d747df8e-bdfd-49a4-a90a-794e8f2126eb/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 Na3InS3 / C2/c (15) / materials id 29375](https://mdr.nims.go.jp/datasets/aec1caf2-0c76-49e7-b20b-7f913903a59c) ## 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: "C2/c" number: 15 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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Na # 9 coordinates: [ 0.722847920000000, 0.277152080000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.277152080000000, 0.722847920000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.437415440000000, 0.562584560000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.562584560000000, 0.437415440000000, 0.250000000000000 ] mass: 22.989769 - symbol: S # 13 coordinates: [ 0.586771190000000, 0.114995390000000, 0.266037030000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.114995390000000, 0.586771190000000, 0.766037030000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.885004610000000, 0.413228810000000, 0.233962970000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.413228810000000, 0.885004610000000, 0.733962970000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.783373820000000, 0.005649860000000, 0.818026020000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.994350140000000, 0.216626180000000, 0.681973980000000 ] mass: 32.065000 - 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[ 0.063016888550463, -0.074288413756868, 0.032815708461878 ] # a* - [ 0.063016888550463, 0.074288413756868, 0.032815708461878 ] # b* - [ 0.000206819255991, 0.000000000000000, 0.154124354334597 ] # c*unit_cell: lattice: - [ 15.879858530000000, 0.000000000000000, -0.021309160000000 ] # a - [ 0.000000000000000, 13.461049300000001, 0.000000000000000 ] # b - [ -3.381093210000000, 0.000000000000000, 6.492804330000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.407614640000000, 0.581726270000000, 0.453495440000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.592385360000000, 0.581726270000000, 0.046504560000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.592385360000000, 0.418273730000000, 0.546504560000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.407614640000000, 0.418273730000000, 0.953495440000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.204026130000000, 0.566547890000000, 0.589997820000000 ] mass: 22.989769 reduced_to: 5 - 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