# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e93f097e-f0c2-4946-bbb3-d90b05377065/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 Cs3Sm(PS4)2 / P2_1/c (14) / materials id 572833](https://mdr.nims.go.jp/datasets/9ca5cb57-26cd-4904-9025-8a3c124b23f1) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 15.201253790000001, 0.000000000000000, -0.015075260000000 ] # a - [ 0.000000000000000, 6.867445260000000, 0.000000000000000 ] # b - [ -12.599819269999999, 0.000000000000000, 15.168878660000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.844322970000000, 0.262764590000000, 0.119169380000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.932907510000000, 0.259147210000000, 0.384673770000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.067092490000000, 0.759147210000000, 0.115326230000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.155677030000000, 0.762764590000000, 0.380830620000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.583370350000000, 0.756306640000000, 0.974692920000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.067092490000000, 0.740852790000000, 0.615326230000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.416629650000000, 0.243693360000000, 0.025307080000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.844322970000000, 0.237235410000000, 0.619169380000000 ] mass: 132.905452 - symbol: Cs # 9 coordinates: [ 0.416629650000000, 0.256306640000000, 0.525307080000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.583370350000000, 0.743693360000000, 0.474692920000000 ] mass: 132.905452 - symbol: Cs # 11 coordinates: [ 0.932907510000000, 0.240852790000000, 0.884673770000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.155677030000000, 0.737235410000000, 0.880830620000000 ] mass: 132.905452 - symbol: Sm # 13 coordinates: [ 0.351387890000000, 0.235350120000000, 0.229338010000000 ] mass: 150.360000 - symbol: Sm # 14 coordinates: [ 0.648612110000000, 0.735350120000000, 0.270661990000000 ] mass: 150.360000 - symbol: Sm # 15 coordinates: [ 0.351387890000000, 0.264649880000000, 0.729338010000000 ] mass: 150.360000 - symbol: Sm # 16 coordinates: [ 0.648612110000000, 0.764649880000000, 0.770661990000000 ] mass: 150.360000 - symbol: P # 17 coordinates: [ 0.193078860000000, 0.260442270000000, 0.277498530000000 ] mass: 30.973762 - symbol: P # 18 coordinates: [ 0.346898780000000, 0.721883870000000, 0.629221830000000 ] mass: 30.973762 - symbol: P # 19 coordinates: [ 0.193078860000000, 0.239557730000000, 0.777498530000000 ] mass: 30.973762 - 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symbol: S # 54 coordinates: [ 0.888940960000000, 0.766233400000000, 0.173325860000000 ] mass: 32.065000 reduced_to: 54 - symbol: S # 55 coordinates: [ 0.095856040000000, 0.256625910000000, 0.142971670000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.555523040000000, 0.249132420000000, 0.408087750000000 ] mass: 32.065000 reduced_to: 56supercell: lattice: - [ 15.201253790000001, 0.000000000000000, -0.015075260000000 ] # a - [ 0.000000000000000, 13.734890520000000, 0.000000000000000 ] # b - [ -12.599819269999999, 0.000000000000000, 15.168878660000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.844322970000000, 0.131382295000000, 0.119169380000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.844322970000000, 0.631382295000000, 0.119169380000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.932907510000000, 0.129573605000000, 0.384673770000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.932907510000000, 0.629573605000000, 0.384673770000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 5 coordinates: [ 0.067092490000000, 0.379573605000000, 0.115326230000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.067092490000000, 0.879573605000000, 0.115326230000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.155677030000000, 0.381382295000000, 0.380830620000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.155677030000000, 0.881382295000000, 0.380830620000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.583370350000000, 0.378153320000000, 0.974692920000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.583370350000000, 0.878153320000000, 0.974692920000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.067092490000000, 0.370426395000000, 0.615326230000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.067092490000000, 0.870426395000000, 0.615326230000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 13 coordinates: [ 0.416629650000000, 0.121846680000000, 0.025307080000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.416629650000000, 0.621846680000000, 0.025307080000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.844322970000000, 0.118617705000000, 0.619169380000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.844322970000000, 0.618617705000000, 0.619169380000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 17 coordinates: [ 0.416629650000000, 0.128153320000000, 0.525307080000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.416629650000000, 0.628153320000000, 0.525307080000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.583370350000000, 0.371846680000000, 0.474692920000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 20 coordinates: [ 0.583370350000000, 0.871846680000000, 0.474692920000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 21 coordinates: [ 0.932907510000000, 0.120426395000000, 0.884673770000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.932907510000000, 0.620426395000000, 0.884673770000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 23 coordinates: [ 0.155677030000000, 0.368617705000000, 0.880830620000000 ] mass: 132.905452 reduced_to: 23 - symbol: Cs # 24 coordinates: [ 0.155677030000000, 0.868617705000000, 0.880830620000000 ] mass: 132.905452 reduced_to: 23 - symbol: Sm # 25 coordinates: [ 0.351387890000000, 0.117675060000000, 0.229338010000000 ] mass: 150.360000 reduced_to: 25 - symbol: Sm # 26 coordinates: [ 0.351387890000000, 0.617675060000000, 0.229338010000000 ] mass: 150.360000 reduced_to: 25 - symbol: Sm # 27 coordinates: [ 0.648612110000000, 0.367675060000000, 0.270661990000000 ] mass: 150.360000 reduced_to: 27 - symbol: Sm # 28 coordinates: [ 0.648612110000000, 0.867675060000000, 0.270661990000000 ] mass: 150.360000 reduced_to: 27 - symbol: Sm # 29 coordinates: [ 0.351387890000000, 0.132324940000000, 0.729338010000000 ] mass: 150.360000 reduced_to: 29 - symbol: Sm # 30 coordinates: [ 0.351387890000000, 0.632324940000000, 0.729338010000000 ] mass: 150.360000 reduced_to: 29 - symbol: Sm # 31 coordinates: [ 0.648612110000000, 0.382324940000000, 0.770661990000000 ] mass: 150.360000 reduced_to: 31 - 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