# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7471c780-58c8-4a44-a062-9ae6b402796e/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 GePtSe / Pca2_1 (29) / materials id 20817](https://mdr.nims.go.jp/datasets/6606e5f9-aa93-453b-a4ca-a6f51fd4ab0e) ## 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: "Pca2_1" number: 29 Hall_symbol: "P 2c -2ac"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 6.017139060000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.056337830000000, 0.000000000000000 ] # b - 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symbol: Pt # 123 coordinates: [ 0.496281205000000, 0.878685505000000, 0.167568486666667 ] mass: 195.084000 reduced_to: 121 - symbol: Pt # 124 coordinates: [ 0.996281205000000, 0.878685505000000, 0.167568486666667 ] mass: 195.084000 reduced_to: 121 - symbol: Pt # 125 coordinates: [ 0.496281205000000, 0.378685505000000, 0.500901820000000 ] mass: 195.084000 reduced_to: 121 - symbol: Pt # 126 coordinates: [ 0.996281205000000, 0.378685505000000, 0.500901820000000 ] mass: 195.084000 reduced_to: 121 - symbol: Pt # 127 coordinates: [ 0.496281205000000, 0.878685505000000, 0.500901820000000 ] mass: 195.084000 reduced_to: 121 - symbol: Pt # 128 coordinates: [ 0.996281205000000, 0.878685505000000, 0.500901820000000 ] mass: 195.084000 reduced_to: 121 - symbol: Pt # 129 coordinates: [ 0.496281205000000, 0.378685505000000, 0.834235153333333 ] mass: 195.084000 reduced_to: 121 - symbol: Pt # 130 coordinates: [ 0.996281205000000, 0.378685505000000, 0.834235153333333 ] mass: 195.084000 reduced_to: 121 - 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