# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ab67c084-189e-4f09-bd74-1e38be1e29a0/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 Tb2Ba3(PS4)4 / Pbcn (60) / materials id 554264](https://mdr.nims.go.jp/datasets/8b6efe40-c629-483e-a479-7547bea25910) ## 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: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 18.972011309999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.224057480000001, 0.000000000000000 ] # b - 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symbol: Ba # 10 coordinates: [ 0.000000000000000, 0.118112260000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 11 coordinates: [ 0.227611460000000, 0.212224340000000, 0.610957210000000 ] mass: 137.327000 - symbol: Ba # 12 coordinates: [ 0.500000000000000, 0.618112260000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 13 coordinates: [ 0.272388540000000, 0.712224340000000, 0.610957210000000 ] mass: 137.327000 - symbol: Ba # 14 coordinates: [ 0.772388540000000, 0.212224340000000, 0.889042790000000 ] mass: 137.327000 - symbol: Ba # 15 coordinates: [ 0.772388540000000, 0.787775660000000, 0.389042790000000 ] mass: 137.327000 - symbol: Ba # 16 coordinates: [ 0.227611460000000, 0.787775660000000, 0.110957210000000 ] mass: 137.327000 - symbol: Ba # 17 coordinates: [ 0.000000000000000, 0.881887740000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 18 coordinates: [ 0.727611460000000, 0.712224340000000, 0.889042790000000 ] mass: 137.327000 - symbol: Ba # 19 coordinates: [ 0.727611460000000, 0.287775660000000, 0.389042790000000 ] mass: 137.327000 - 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symbol: S # 100 coordinates: [ 0.568490720000000, 0.817269930000000, 0.831387420000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.052709224323143, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.097808526796350, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.079833153626643 ] # c*unit_cell: lattice: - [ 18.972011309999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.224057480000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.526124230000001 ] # c points: - symbol: Tb # 1 coordinates: [ 0.926272260000000, 0.372398070000000, 0.612579790000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.073727740000000, 0.627601930000000, 0.387420210000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.426272260000000, 0.127601930000000, 0.387420210000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.573727740000000, 0.127601930000000, 0.112579790000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 5 coordinates: [ 0.573727740000000, 0.872398070000000, 0.612579790000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.926272260000000, 0.627601930000000, 0.112579790000000 ] mass: 158.925350 reduced_to: 6 - symbol: Tb # 7 coordinates: [ 0.073727740000000, 0.372398070000000, 0.887420210000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 8 coordinates: [ 0.426272260000000, 0.872398070000000, 0.887420210000000 ] mass: 158.925350 reduced_to: 8 - symbol: Ba # 9 coordinates: [ 0.272388540000000, 0.287775660000000, 0.110957210000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.000000000000000, 0.118112260000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 11 coordinates: [ 0.227611460000000, 0.212224340000000, 0.610957210000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 12 coordinates: [ 0.500000000000000, 0.618112260000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 12 - symbol: Ba # 13 coordinates: [ 0.272388540000000, 0.712224340000000, 0.610957210000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.772388540000000, 0.212224340000000, 0.889042790000000 ] mass: 137.327000 reduced_to: 14 - symbol: Ba # 15 coordinates: [ 0.772388540000000, 0.787775660000000, 0.389042790000000 ] mass: 137.327000 reduced_to: 15 - symbol: Ba # 16 coordinates: [ 0.227611460000000, 0.787775660000000, 0.110957210000000 ] mass: 137.327000 reduced_to: 16 - symbol: Ba # 17 coordinates: [ 0.000000000000000, 0.881887740000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.727611460000000, 0.712224340000000, 0.889042790000000 ] mass: 137.327000 reduced_to: 18 - symbol: Ba # 19 coordinates: [ 0.727611460000000, 0.287775660000000, 0.389042790000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.500000000000000, 0.381887740000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 20 - symbol: P # 21 coordinates: [ 0.396870760000000, 0.995931950000000, 0.139482000000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.896870760000000, 0.495931950000000, 0.360518000000000 ] mass: 30.973762 reduced_to: 22 - 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