# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dbb981c6-7a0a-432a-819b-f63bb1a1dcea/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 BaSr2I6 / P-4b2 (117) / materials id 772861](https://mdr.nims.go.jp/datasets/1c02a4f2-3161-4ad3-a97a-23618c0f9e35) ## 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: - [ 8.022115480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.022115480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.034359800000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Sr # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.168227590000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.331715410000000 ] mass: 87.620000 - symbol: Sr # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.668284590000000 ] mass: 87.620000 - symbol: Sr # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.831772410000000 ] mass: 87.620000 - symbol: Sr # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.331715410000000 ] mass: 87.620000 - symbol: Sr # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.168227590000000 ] mass: 87.620000 - symbol: Sr # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.831772410000000 ] mass: 87.620000 - symbol: Sr # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.668284590000000 ] mass: 87.620000 - symbol: I # 13 coordinates: [ 0.243902180000000, 0.243885090000000, 0.586835300000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.251094270000000, 0.250868160000000, 0.086921480000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.749131840000000, 0.251094270000000, 0.913078520000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.256114910000000, 0.256097820000000, 0.413164700000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.744980720000000, 0.254600200000000, 0.249944320000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.754600200000000, 0.244980720000000, 0.750055680000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.254600200000000, 0.255019280000000, 0.750055680000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.244980720000000, 0.245399800000000, 0.249944320000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.249131840000000, 0.248905730000000, 0.913078520000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.756114910000000, 0.243902180000000, 0.413164700000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.751094270000000, 0.249131840000000, 0.086921480000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.743902180000000, 0.256114910000000, 0.586835300000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.256097820000000, 0.743885090000000, 0.586835300000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.248905730000000, 0.750868160000000, 0.086921480000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.750868160000000, 0.751094270000000, 0.913078520000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.243885090000000, 0.756097820000000, 0.413164700000000 ] mass: 126.904470 - symbol: I # 29 coordinates: [ 0.755019280000000, 0.754600200000000, 0.249944320000000 ] mass: 126.904470 - 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[ 8.022115480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.022115480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.034359800000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.168227590000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.331715410000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.668284590000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.831772410000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.331715410000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.168227590000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.831772410000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.668284590000000 ] mass: 87.620000 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.243902180000000, 0.243885090000000, 0.586835300000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.251094270000000, 0.250868160000000, 0.086921480000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.749131840000000, 0.251094270000000, 0.913078520000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.256114910000000, 0.256097820000000, 0.413164700000000 ] mass: 126.904470 reduced_to: 16 - 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symbol: I # 26 coordinates: [ 0.248905730000000, 0.750868160000000, 0.086921480000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.750868160000000, 0.751094270000000, 0.913078520000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.243885090000000, 0.756097820000000, 0.413164700000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.755019280000000, 0.754600200000000, 0.249944320000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.745399800000000, 0.744980720000000, 0.750055680000000 ] mass: 126.904470 reduced_to: 30 - symbol: I # 31 coordinates: [ 0.245399800000000, 0.755019280000000, 0.750055680000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.255019280000000, 0.745399800000000, 0.249944320000000 ] mass: 126.904470 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.743885090000000, 0.743902180000000, 0.413164700000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.250868160000000, 0.748905730000000, 0.913078520000000 ] mass: 126.904470 reduced_to: 34 - symbol: I # 35 coordinates: [ 0.748905730000000, 0.749131840000000, 0.086921480000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.756097820000000, 0.756114910000000, 0.586835300000000 ] mass: 126.904470 reduced_to: 36supercell: lattice: - [ 16.044230960000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.044230960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.034359800000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Sr # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.168227590000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.168227590000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.168227590000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.168227590000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.331715410000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.331715410000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.331715410000000 ] mass: 87.620000 reduced_to: 21 - 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symbol: Sr # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.331715410000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.331715410000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.331715410000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.331715410000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.168227590000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 38 coordinates: [ 0.500000000000000, 0.250000000000000, 0.168227590000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 39 coordinates: [ 0.000000000000000, 0.750000000000000, 0.168227590000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 40 coordinates: [ 0.500000000000000, 0.750000000000000, 0.168227590000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 41 coordinates: [ 0.000000000000000, 0.250000000000000, 0.831772410000000 ] mass: 87.620000 reduced_to: 41 - 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