# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/79460ce5-a8b6-4be7-8fbc-f8e540a95853/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 BaPt2S3 / P4_12_12 (92) / materials id 558588](https://mdr.nims.go.jp/datasets/47d28b2b-6247-4055-a4e6-c9c7c46e37ea) ## 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: "P4_12_12" number: 92 Hall_symbol: "P 4abw 2nw"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 11.020470950000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.020470950000000, 0.000000000000000 ] # b - 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symbol: Ba # 10 coordinates: [ 0.105120230000000, 0.894879770000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 11 coordinates: [ 0.894879770000000, 0.105120230000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 12 coordinates: [ 0.605120230000000, 0.605120230000000, 0.000000000000000 ] mass: 137.327000 - symbol: Pt # 13 coordinates: [ 0.634151370000000, 0.040063550000000, 0.367059190000000 ] mass: 195.084000 - symbol: Pt # 14 coordinates: [ 0.357616260000000, 0.269823510000000, 0.868166180000000 ] mass: 195.084000 - symbol: Pt # 15 coordinates: [ 0.110834540000000, 0.110834540000000, 0.000000000000000 ] mass: 195.084000 - symbol: Pt # 16 coordinates: [ 0.040063550000000, 0.634151370000000, 0.632940810000000 ] mass: 195.084000 - symbol: Pt # 17 coordinates: [ 0.385576860000000, 0.614423140000000, 0.750000000000000 ] mass: 195.084000 - symbol: Pt # 18 coordinates: [ 0.889165460000000, 0.889165460000000, 0.500000000000000 ] mass: 195.084000 - symbol: Pt # 19 coordinates: [ 0.769823510000000, 0.142383740000000, 0.618166180000000 ] mass: 195.084000 - 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symbol: Ba # 3 coordinates: [ 0.677568420000000, 0.898843630000000, 0.748534280000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.601156370000000, 0.177568420000000, 0.998534280000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.177568420000000, 0.601156370000000, 0.001465720000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.101156370000000, 0.322431580000000, 0.751465720000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.394879770000000, 0.394879770000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.322431580000000, 0.101156370000000, 0.248534280000000 ] mass: 137.327000 reduced_to: 8 - symbol: Ba # 9 coordinates: [ 0.398843630000000, 0.822431580000000, 0.498534280000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.105120230000000, 0.894879770000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 11 coordinates: [ 0.894879770000000, 0.105120230000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 12 coordinates: [ 0.605120230000000, 0.605120230000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 12 - symbol: Pt # 13 coordinates: [ 0.634151370000000, 0.040063550000000, 0.367059190000000 ] mass: 195.084000 reduced_to: 13 - symbol: Pt # 14 coordinates: [ 0.357616260000000, 0.269823510000000, 0.868166180000000 ] mass: 195.084000 reduced_to: 14 - symbol: Pt # 15 coordinates: [ 0.110834540000000, 0.110834540000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 15 - symbol: Pt # 16 coordinates: [ 0.040063550000000, 0.634151370000000, 0.632940810000000 ] mass: 195.084000 reduced_to: 16 - symbol: Pt # 17 coordinates: [ 0.385576860000000, 0.614423140000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 17 - symbol: Pt # 18 coordinates: [ 0.889165460000000, 0.889165460000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 18 - symbol: Pt # 19 coordinates: [ 0.769823510000000, 0.142383740000000, 0.618166180000000 ] mass: 195.084000 reduced_to: 19 - symbol: Pt # 20 coordinates: [ 0.134151370000000, 0.459936450000000, 0.382940810000000 ] mass: 195.084000 reduced_to: 20 - 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symbol: Pt # 30 coordinates: [ 0.642383740000000, 0.730176490000000, 0.368166180000000 ] mass: 195.084000 reduced_to: 30 - symbol: Pt # 31 coordinates: [ 0.865848630000000, 0.540063550000000, 0.882940810000000 ] mass: 195.084000 reduced_to: 31 - symbol: Pt # 32 coordinates: [ 0.389165460000000, 0.610834540000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 32 - symbol: Pt # 33 coordinates: [ 0.959936450000000, 0.365848630000000, 0.132940810000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 34 coordinates: [ 0.614423140000000, 0.385576860000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 34 - symbol: Pt # 35 coordinates: [ 0.365848630000000, 0.959936450000000, 0.867059190000000 ] mass: 195.084000 reduced_to: 35 - symbol: Pt # 36 coordinates: [ 0.269823510000000, 0.357616260000000, 0.131833820000000 ] mass: 195.084000 reduced_to: 36 - symbol: S # 37 coordinates: [ 0.113945030000000, 0.321106000000000, 0.251396320000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.178894000000000, 0.613945030000000, 0.501396320000000 ] mass: 32.065000 reduced_to: 38 - 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symbol: S # 66 coordinates: [ 0.387945340000000, 0.820079960000000, 0.232063620000000 ] mass: 32.065000 reduced_to: 66 - symbol: S # 67 coordinates: [ 0.887945340000000, 0.679920040000000, 0.517936380000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 68 coordinates: [ 0.594222750000000, 0.599054030000000, 0.761457490000000 ] mass: 32.065000 reduced_to: 68 - symbol: S # 69 coordinates: [ 0.678894000000000, 0.886054970000000, 0.248603680000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.105712660000000, 0.325203980000000, 0.518476710000000 ] mass: 32.065000 reduced_to: 70 - symbol: S # 71 coordinates: [ 0.386054970000000, 0.821106000000000, 0.998603680000000 ] mass: 32.065000 reduced_to: 71 - symbol: S # 72 coordinates: [ 0.405777250000000, 0.400945970000000, 0.261457490000000 ] mass: 32.065000 reduced_to: 72supercell: lattice: - [ 11.020470950000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.020470950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.101961559999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.898843630000000, 0.677568420000000, 0.251465720000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.822431580000000, 0.398843630000000, 0.501465720000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.677568420000000, 0.898843630000000, 0.748534280000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.601156370000000, 0.177568420000000, 0.998534280000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.177568420000000, 0.601156370000000, 0.001465720000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.101156370000000, 0.322431580000000, 0.751465720000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.394879770000000, 0.394879770000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.322431580000000, 0.101156370000000, 0.248534280000000 ] mass: 137.327000 reduced_to: 8 - symbol: Ba # 9 coordinates: [ 0.398843630000000, 0.822431580000000, 0.498534280000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.105120230000000, 0.894879770000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 11 coordinates: [ 0.894879770000000, 0.105120230000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 12 coordinates: [ 0.605120230000000, 0.605120230000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 12 - symbol: Pt # 13 coordinates: [ 0.634151370000000, 0.040063550000000, 0.367059190000000 ] mass: 195.084000 reduced_to: 13 - symbol: Pt # 14 coordinates: [ 0.357616260000000, 0.269823510000000, 0.868166180000000 ] mass: 195.084000 reduced_to: 14 - symbol: Pt # 15 coordinates: [ 0.110834540000000, 0.110834540000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 15 - symbol: Pt # 16 coordinates: [ 0.040063550000000, 0.634151370000000, 0.632940810000000 ] mass: 195.084000 reduced_to: 16 - symbol: Pt # 17 coordinates: [ 0.385576860000000, 0.614423140000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 17 - symbol: Pt # 18 coordinates: [ 0.889165460000000, 0.889165460000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 18 - symbol: Pt # 19 coordinates: [ 0.769823510000000, 0.142383740000000, 0.618166180000000 ] mass: 195.084000 reduced_to: 19 - symbol: Pt # 20 coordinates: [ 0.134151370000000, 0.459936450000000, 0.382940810000000 ] mass: 195.084000 reduced_to: 20 - symbol: Pt # 21 coordinates: [ 0.885576860000000, 0.885576860000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 21 - symbol: Pt # 22 coordinates: [ 0.730176490000000, 0.642383740000000, 0.631833820000000 ] mass: 195.084000 reduced_to: 22 - symbol: Pt # 23 coordinates: [ 0.857616260000000, 0.230176490000000, 0.881833820000000 ] mass: 195.084000 reduced_to: 23 - symbol: Pt # 24 coordinates: [ 0.230176490000000, 0.857616260000000, 0.118166180000000 ] mass: 195.084000 reduced_to: 24 - symbol: Pt # 25 coordinates: [ 0.610834540000000, 0.389165460000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 25 - symbol: Pt # 26 coordinates: [ 0.459936450000000, 0.134151370000000, 0.617059190000000 ] mass: 195.084000 reduced_to: 26 - 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