# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fe426849-fb3c-469c-b92a-9ef1021b5e1d/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 Ba(ScTe2)2 / Pnma (62) / materials id 17501](https://mdr.nims.go.jp/datasets/2b5836c6-1b76-41db-ad14-a7b8bf211666) ## 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, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.223172020000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.260201070000000, 0.000000000000000 ] # b - 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[ 0.075624819709485, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.234730704858492, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.064872136056481 ] # c*unit_cell: lattice: - [ 13.223172020000000, -0.000000000000000, 0.000000000000000 ] # a - [ -0.000000000000000, 4.260201070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.414938690000000 ] # c points: - symbol: Sc # 1 coordinates: [ 0.056496830000000, 0.250000000000000, 0.109652780000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 2 coordinates: [ 0.943503170000000, 0.750000000000000, 0.890347220000000 ] mass: 44.955912 reduced_to: 2 - symbol: Sc # 3 coordinates: [ 0.556496830000000, 0.250000000000000, 0.390347220000000 ] mass: 44.955912 reduced_to: 3 - symbol: Sc # 4 coordinates: [ 0.443503170000000, 0.750000000000000, 0.609652780000000 ] mass: 44.955912 reduced_to: 4 - symbol: Sc # 5 coordinates: [ 0.920368080000000, 0.750000000000000, 0.404186550000000 ] mass: 44.955912 reduced_to: 5 - 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symbol: Te # 93 coordinates: [ 0.876228360000000, 0.062500000000000, 0.526510400000000 ] mass: 127.600000 reduced_to: 93 - symbol: Te # 94 coordinates: [ 0.876228360000000, 0.312500000000000, 0.526510400000000 ] mass: 127.600000 reduced_to: 93 - symbol: Te # 95 coordinates: [ 0.876228360000000, 0.562500000000000, 0.526510400000000 ] mass: 127.600000 reduced_to: 93 - symbol: Te # 96 coordinates: [ 0.876228360000000, 0.812500000000000, 0.526510400000000 ] mass: 127.600000 reduced_to: 93 - symbol: Ba # 97 coordinates: [ 0.738104410000000, 0.062500000000000, 0.172790070000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.738104410000000, 0.312500000000000, 0.172790070000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.738104410000000, 0.562500000000000, 0.172790070000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.738104410000000, 0.812500000000000, 0.172790070000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.261895590000000, 0.187500000000000, 0.827209930000000 ] mass: 137.327000 reduced_to: 101 - 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