# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e0c7e72e-ae70-466a-a0e6-b44a341da52b/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 GaAg(PSe3)2 / Pbca (61) / materials id 654129](https://mdr.nims.go.jp/datasets/6a9f2041-727e-44af-a223-1e23d26bf644) ## 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: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.442983800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.067035199999999, 0.000000000000000 ] # b - 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symbol: Se # 70 coordinates: [ 0.468962330000000, 0.232431210000000, 0.806731070000000 ] mass: 78.960000 - symbol: Se # 71 coordinates: [ 0.186936470000000, 0.007530610000000, 0.228822910000000 ] mass: 78.960000 - symbol: Se # 72 coordinates: [ 0.968962330000000, 0.267568790000000, 0.193268930000000 ] mass: 78.960000 - symbol: Se # 73 coordinates: [ 0.034408110000000, 0.733224530000000, 0.133399070000000 ] mass: 78.960000 - symbol: Se # 74 coordinates: [ 0.317412660000000, 0.009302710000000, 0.379867730000000 ] mass: 78.960000 - symbol: Se # 75 coordinates: [ 0.149545760000000, 0.204494470000000, 0.005478570000000 ] mass: 78.960000 - symbol: Se # 76 coordinates: [ 0.465591890000000, 0.266775470000000, 0.633399070000000 ] mass: 78.960000 - symbol: Se # 77 coordinates: [ 0.686936470000000, 0.492469390000000, 0.771177090000000 ] mass: 78.960000 - symbol: Se # 78 coordinates: [ 0.182587340000000, 0.990697290000000, 0.879867730000000 ] mass: 78.960000 - symbol: Se # 79 coordinates: [ 0.468962330000000, 0.267568790000000, 0.306731070000000 ] mass: 78.960000 - symbol: Se # 80 coordinates: [ 0.817412660000000, 0.009302710000000, 0.120132270000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.134354719407021, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.082870397195825, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.044753978734665 ] # c*unit_cell: lattice: - [ 7.442983800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.067035199999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.344382070000002 ] # c points: - symbol: Ga # 1 coordinates: [ 0.732700220000000, 0.365768640000000, 0.342115360000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.767299780000000, 0.634231360000000, 0.842115360000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 3 coordinates: [ 0.267299780000000, 0.634231360000000, 0.657884640000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.232700220000000, 0.365768640000000, 0.157884640000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.232700220000000, 0.134231360000000, 0.657884640000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.267299780000000, 0.865768640000000, 0.157884640000000 ] mass: 69.723000 reduced_to: 6 - symbol: Ga # 7 coordinates: [ 0.732700220000000, 0.134231360000000, 0.842115360000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.767299780000000, 0.865768640000000, 0.342115360000000 ] mass: 69.723000 reduced_to: 8 - symbol: Ag # 9 coordinates: [ 0.862867900000000, 0.411197740000000, 0.514993250000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 10 coordinates: [ 0.637132100000000, 0.911197740000000, 0.514993250000000 ] mass: 107.868200 reduced_to: 10 - symbol: Ag # 11 coordinates: [ 0.862867900000000, 0.088802260000000, 0.014993250000000 ] mass: 107.868200 reduced_to: 11 - symbol: Ag # 12 coordinates: [ 0.362867900000000, 0.088802260000000, 0.485006750000000 ] mass: 107.868200 reduced_to: 12 - symbol: Ag # 13 coordinates: [ 0.137132100000000, 0.911197740000000, 0.985006750000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 14 coordinates: [ 0.637132100000000, 0.588802260000000, 0.014993250000000 ] mass: 107.868200 reduced_to: 14 - symbol: Ag # 15 coordinates: [ 0.362867900000000, 0.411197740000000, 0.985006750000000 ] mass: 107.868200 reduced_to: 15 - symbol: Ag # 16 coordinates: [ 0.137132100000000, 0.588802260000000, 0.485006750000000 ] mass: 107.868200 reduced_to: 16 - symbol: P # 17 coordinates: [ 0.540449830000000, 0.399485340000000, 0.842696120000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.759026550000000, 0.367266800000000, 0.912821850000000 ] mass: 30.973762 reduced_to: 18 - symbol: P # 19 coordinates: [ 0.759026550000000, 0.132733200000000, 0.412821850000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 20 coordinates: [ 0.240973450000000, 0.867266800000000, 0.587178150000000 ] mass: 30.973762 reduced_to: 20 - symbol: P # 21 coordinates: [ 0.040449830000000, 0.399485340000000, 0.657303880000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.459550170000000, 0.899485340000000, 0.657303880000000 ] mass: 30.973762 reduced_to: 22 - 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symbol: Se # 59 coordinates: [ 0.630881970000000, 0.462365960000000, 0.433278560000000 ] mass: 78.960000 reduced_to: 59 - symbol: Se # 60 coordinates: [ 0.534408110000000, 0.733224530000000, 0.366600930000000 ] mass: 78.960000 reduced_to: 60 - symbol: Se # 61 coordinates: [ 0.313063530000000, 0.507530610000000, 0.228822910000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.149545760000000, 0.295505530000000, 0.505478570000000 ] mass: 78.960000 reduced_to: 62 - symbol: Se # 63 coordinates: [ 0.182587340000000, 0.509302710000000, 0.379867730000000 ] mass: 78.960000 reduced_to: 63 - symbol: Se # 64 coordinates: [ 0.968962330000000, 0.232431210000000, 0.693268930000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 65 coordinates: [ 0.350454240000000, 0.704494470000000, 0.005478570000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.817412660000000, 0.490697290000000, 0.620132270000000 ] mass: 78.960000 reduced_to: 66 - symbol: Se # 67 coordinates: [ 0.850454240000000, 0.704494470000000, 0.494521430000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 68 coordinates: [ 0.682587340000000, 0.509302710000000, 0.120132270000000 ] mass: 78.960000 reduced_to: 68 - symbol: Se # 69 coordinates: [ 0.965591890000000, 0.266775470000000, 0.866600930000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.468962330000000, 0.232431210000000, 0.806731070000000 ] mass: 78.960000 reduced_to: 70 - symbol: Se # 71 coordinates: [ 0.186936470000000, 0.007530610000000, 0.228822910000000 ] mass: 78.960000 reduced_to: 71 - symbol: Se # 72 coordinates: [ 0.968962330000000, 0.267568790000000, 0.193268930000000 ] mass: 78.960000 reduced_to: 72 - symbol: Se # 73 coordinates: [ 0.034408110000000, 0.733224530000000, 0.133399070000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.317412660000000, 0.009302710000000, 0.379867730000000 ] mass: 78.960000 reduced_to: 74 - symbol: Se # 75 coordinates: [ 0.149545760000000, 0.204494470000000, 0.005478570000000 ] mass: 78.960000 reduced_to: 75 - symbol: Se # 76 coordinates: [ 0.465591890000000, 0.266775470000000, 0.633399070000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 77 coordinates: [ 0.686936470000000, 0.492469390000000, 0.771177090000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 78 coordinates: [ 0.182587340000000, 0.990697290000000, 0.879867730000000 ] mass: 78.960000 reduced_to: 78 - symbol: Se # 79 coordinates: [ 0.468962330000000, 0.267568790000000, 0.306731070000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 80 coordinates: [ 0.817412660000000, 0.009302710000000, 0.120132270000000 ] mass: 78.960000 reduced_to: 80supercell: lattice: - [ 7.442983800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.067035199999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.344382070000002 ] # c points: - symbol: Ga # 1 coordinates: [ 0.732700220000000, 0.365768640000000, 0.342115360000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.767299780000000, 0.634231360000000, 0.842115360000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 3 coordinates: [ 0.267299780000000, 0.634231360000000, 0.657884640000000 ] mass: 69.723000 reduced_to: 3 - 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