# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/339c0a3c-6c6f-4ebc-9e2d-dcbf20b67474/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 Sr2CaI6 / Pbcn (60) / materials id 756798](https://mdr.nims.go.jp/datasets/965e137b-0a41-4336-95e5-fe775a936cc2) ## 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.247239160000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 26.913174829999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.032865790000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.048232000000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.000000000000000, 0.285046220000000, 0.250000000000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.714953780000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.000000000000000, 0.951768000000000, 0.250000000000000 ] mass: 87.620000 - symbol: Sr # 5 coordinates: [ 0.500000000000000, 0.214953780000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.500000000000000, 0.548232000000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 7 coordinates: [ 0.500000000000000, 0.785046220000000, 0.250000000000000 ] mass: 87.620000 - symbol: Sr # 8 coordinates: [ 0.500000000000000, 0.451768000000000, 0.250000000000000 ] mass: 87.620000 - symbol: Ca # 9 coordinates: [ 0.000000000000000, 0.381467560000000, 0.750000000000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.000000000000000, 0.618532440000000, 0.250000000000000 ] mass: 40.078000 - symbol: Ca # 11 coordinates: [ 0.500000000000000, 0.881467560000000, 0.750000000000000 ] mass: 40.078000 - symbol: Ca # 12 coordinates: [ 0.500000000000000, 0.118532440000000, 0.250000000000000 ] mass: 40.078000 - symbol: I # 13 coordinates: [ 0.744974960000000, 0.037784180000000, 0.418364020000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.744974960000000, 0.962215820000000, 0.918364020000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.745812030000000, 0.199254450000000, 0.418182070000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.745812030000000, 0.800745550000000, 0.918182070000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.754837010000000, 0.369702830000000, 0.436764430000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.754837010000000, 0.630297170000000, 0.936764430000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.745162990000000, 0.869702830000000, 0.436764430000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.745162990000000, 0.130297170000000, 0.936764430000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.754187970000000, 0.300745550000000, 0.918182070000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.754187970000000, 0.699254450000000, 0.418182070000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.755025040000000, 0.462215820000000, 0.918364020000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.755025040000000, 0.537784180000000, 0.418364020000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.244974960000000, 0.462215820000000, 0.581635980000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.244974960000000, 0.537784180000000, 0.081635980000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.245812030000000, 0.300745550000000, 0.581817930000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.245812030000000, 0.699254450000000, 0.081817930000000 ] mass: 126.904470 - symbol: I # 29 coordinates: [ 0.254837010000000, 0.130297170000000, 0.563235570000000 ] mass: 126.904470 - 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[ 7.247239160000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 26.913174829999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.032865790000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.048232000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.000000000000000, 0.285046220000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.714953780000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.000000000000000, 0.951768000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.500000000000000, 0.214953780000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.500000000000000, 0.548232000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.500000000000000, 0.785046220000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.500000000000000, 0.451768000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 8 - symbol: Ca # 9 coordinates: [ 0.000000000000000, 0.381467560000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.000000000000000, 0.618532440000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.500000000000000, 0.881467560000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.500000000000000, 0.118532440000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.744974960000000, 0.037784180000000, 0.418364020000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.744974960000000, 0.962215820000000, 0.918364020000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.745812030000000, 0.199254450000000, 0.418182070000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.745812030000000, 0.800745550000000, 0.918182070000000 ] mass: 126.904470 reduced_to: 16 - 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symbol: I # 35 coordinates: [ 0.255025040000000, 0.037784180000000, 0.081635980000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.255025040000000, 0.962215820000000, 0.581635980000000 ] mass: 126.904470 reduced_to: 36supercell: lattice: - [ 14.494478320000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 26.913174829999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.065731580000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.048232000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.500000000000000, 0.048232000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.048232000000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.048232000000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.000000000000000, 0.285046220000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.500000000000000, 0.285046220000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.000000000000000, 0.285046220000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 8 coordinates: [ 0.500000000000000, 0.285046220000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 9 coordinates: [ 0.000000000000000, 0.714953780000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.500000000000000, 0.714953780000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.000000000000000, 0.714953780000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 12 coordinates: [ 0.500000000000000, 0.714953780000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 13 coordinates: [ 0.000000000000000, 0.951768000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.500000000000000, 0.951768000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.000000000000000, 0.951768000000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 16 coordinates: [ 0.500000000000000, 0.951768000000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 17 coordinates: [ 0.250000000000000, 0.214953780000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.750000000000000, 0.214953780000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 19 coordinates: [ 0.250000000000000, 0.214953780000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 20 coordinates: [ 0.750000000000000, 0.214953780000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 21 coordinates: [ 0.250000000000000, 0.548232000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.750000000000000, 0.548232000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 23 coordinates: [ 0.250000000000000, 0.548232000000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 24 coordinates: [ 0.750000000000000, 0.548232000000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 25 coordinates: [ 0.250000000000000, 0.785046220000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 26 coordinates: [ 0.750000000000000, 0.785046220000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 27 coordinates: [ 0.250000000000000, 0.785046220000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 28 coordinates: [ 0.750000000000000, 0.785046220000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 29 coordinates: [ 0.250000000000000, 0.451768000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 30 coordinates: [ 0.750000000000000, 0.451768000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 31 coordinates: [ 0.250000000000000, 0.451768000000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 32 coordinates: [ 0.750000000000000, 0.451768000000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 29 - symbol: Ca # 33 coordinates: [ 0.000000000000000, 0.381467560000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 34 coordinates: [ 0.500000000000000, 0.381467560000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 35 coordinates: [ 0.000000000000000, 0.381467560000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 36 coordinates: [ 0.500000000000000, 0.381467560000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 37 coordinates: [ 0.000000000000000, 0.618532440000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 38 coordinates: [ 0.500000000000000, 0.618532440000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 39 coordinates: [ 0.000000000000000, 0.618532440000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 40 coordinates: [ 0.500000000000000, 0.618532440000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 41 coordinates: [ 0.250000000000000, 0.881467560000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 41 - 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