# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f24721f1-24b8-4871-84a8-8e8c2d9daac3/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 Ba2SrI6 / P-4b2 (117) / materials id 772875](https://mdr.nims.go.jp/datasets/e55493cc-1ab0-400d-810a-8ce8f223520f) ## 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: "P-4b2" number: 117 Hall_symbol: "P -4 -2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.116294390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.116294390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.317060510000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.165295230000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.334776140000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.665223860000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.834704770000000 ] mass: 137.327000 - symbol: Ba # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.334776140000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.165295230000000 ] mass: 137.327000 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.834704770000000 ] mass: 137.327000 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.665223860000000 ] mass: 137.327000 - symbol: Sr # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 - 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[ 8.116294390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.116294390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.317060510000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.165295230000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.334776140000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.665223860000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.834704770000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.334776140000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.165295230000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.834704770000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.665223860000000 ] mass: 137.327000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.250250150000000, 0.250250850000000, 0.580060480000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.242546830000000, 0.242484390000000, 0.080198920000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.757515610000000, 0.242546830000000, 0.919801080000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.249749150000000, 0.249749850000000, 0.419939520000000 ] mass: 126.904470 reduced_to: 16 - 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symbol: I # 35 coordinates: [ 0.757453170000000, 0.757515610000000, 0.080198920000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.749749850000000, 0.749749150000000, 0.580060480000000 ] mass: 126.904470 reduced_to: 36supercell: lattice: - [ 16.232588780000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.232588780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.317060510000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.165295230000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.165295230000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.165295230000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.165295230000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.334776140000000 ] mass: 137.327000 reduced_to: 5 - 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symbol: Ba # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.834704770000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.834704770000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.334776140000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.334776140000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.334776140000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.334776140000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.165295230000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.165295230000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.165295230000000 ] mass: 137.327000 reduced_to: 21 - 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symbol: Sr # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 37 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 38 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 39 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 40 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 41 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 41 - 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