# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7bd568c9-0dfe-4e61-ae55-a03f8b0bef2a/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 Sb2Se3 / Pnma (62) / materials id 2160](https://mdr.nims.go.jp/datasets/ef6ddd2e-d7ef-48eb-a540-afcd99b5d7a1) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 11.794557720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.980812850000000, 0.000000000000000 ] # b - 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symbol: Sb # 20 coordinates: [ 0.522417210000000, 0.250000000000000, 0.170905120000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.084784866354446, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.251204976893099, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.088695947293867 ] # c*unit_cell: lattice: - [ 11.794557720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.980812850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.274472290000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.946367240000000, 0.750000000000000, 0.133464630000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.053632760000000, 0.250000000000000, 0.866535370000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.553632760000000, 0.250000000000000, 0.633464630000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.446367240000000, 0.750000000000000, 0.366535370000000 ] mass: 78.960000 reduced_to: 4 - 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symbol: Sb # 108 coordinates: [ 0.977582790000000, 0.916666666666667, 0.835452560000000 ] mass: 121.760000 reduced_to: 103 - symbol: Sb # 109 coordinates: [ 0.477582790000000, 0.250000000000000, 0.414547440000000 ] mass: 121.760000 reduced_to: 109 - symbol: Sb # 110 coordinates: [ 0.477582790000000, 0.583333333333333, 0.414547440000000 ] mass: 121.760000 reduced_to: 109 - symbol: Sb # 111 coordinates: [ 0.477582790000000, 0.916666666666667, 0.414547440000000 ] mass: 121.760000 reduced_to: 109 - symbol: Sb # 112 coordinates: [ 0.477582790000000, 0.250000000000000, 0.914547440000000 ] mass: 121.760000 reduced_to: 109 - symbol: Sb # 113 coordinates: [ 0.477582790000000, 0.583333333333333, 0.914547440000000 ] mass: 121.760000 reduced_to: 109 - symbol: Sb # 114 coordinates: [ 0.477582790000000, 0.916666666666667, 0.914547440000000 ] mass: 121.760000 reduced_to: 109 - symbol: Sb # 115 coordinates: [ 0.522417210000000, 0.083333333333333, 0.085452560000000 ] mass: 121.760000 reduced_to: 115 - 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