# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/648ef2b7-0113-4acf-b85a-03708b83a754/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 Cs2Sr2(CO3)3 / I2_13 (199) / materials id 866617](https://mdr.nims.go.jp/datasets/863024d3-954a-411e-89b4-f97d97bb6f07) ## 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: "I2_13" number: 199 Hall_symbol: "I 2b 2c 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -5.002344925000000, 5.002344925000000, 5.002344925000000 ] # a - [ 5.002344925000000, -5.002344925000000, 5.002344925000000 ] # b - [ 5.002344925000000, 5.002344925000000, -5.002344925000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.889446100000000, 0.889446100000000, 0.889446100000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.610553900000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.610553900000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.610553900000000, 0.500000000000000 ] mass: 132.905452 - symbol: Sr # 5 coordinates: [ 0.406887560000000, 0.406887560000000, 0.406887560000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.093112440000000 ] mass: 87.620000 - symbol: Sr # 7 coordinates: [ 0.093112440000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 8 coordinates: [ 0.000000000000000, 0.093112440000000, 0.500000000000000 ] mass: 87.620000 - symbol: C # 9 coordinates: [ 0.595458950000000, 0.750000000000000, 0.345458950000000 ] mass: 12.010700 - symbol: C # 10 coordinates: [ 0.904541050000000, 0.250000000000000, 0.154541050000000 ] mass: 12.010700 - symbol: C # 11 coordinates: [ 0.345458950000000, 0.595458950000000, 0.750000000000000 ] mass: 12.010700 - symbol: C # 12 coordinates: [ 0.750000000000000, 0.345458950000000, 0.595458950000000 ] mass: 12.010700 - symbol: C # 13 coordinates: [ 0.250000000000000, 0.154541050000000, 0.904541050000000 ] mass: 12.010700 - symbol: C # 14 coordinates: [ 0.154541050000000, 0.904541050000000, 0.250000000000000 ] mass: 12.010700 - symbol: O # 15 coordinates: [ 0.419163020000000, 0.635157790000000, 0.279456550000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.855701240000000, 0.139706470000000, 0.220543450000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.080836980000000, 0.360293530000000, 0.215994770000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.644298760000000, 0.864842210000000, 0.284005230000000 ] mass: 15.999400 - 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[ 10.004689850000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.004689850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.004689850000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.444723050000000, 0.444723050000000, 0.444723050000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.055276950000000, 0.555276950000000, 0.944723050000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.944723050000000, 0.055276950000000, 0.555276950000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.555276950000000, 0.944723050000000, 0.055276950000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.944723050000000, 0.944723050000000, 0.944723050000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.555276950000000, 0.055276950000000, 0.444723050000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.444723050000000, 0.555276950000000, 0.055276950000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 8 coordinates: [ 0.055276950000000, 0.444723050000000, 0.555276950000000 ] mass: 132.905452 reduced_to: 4 - symbol: Sr # 9 coordinates: [ 0.203443780000000, 0.203443780000000, 0.203443780000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.796556220000000, 0.296556220000000, 0.203443780000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.203443780000000, 0.796556220000000, 0.296556220000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.296556220000000, 0.203443780000000, 0.796556220000000 ] mass: 87.620000 reduced_to: 12 - symbol: Sr # 13 coordinates: [ 0.703443780000000, 0.703443780000000, 0.703443780000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 14 coordinates: [ 0.296556220000000, 0.796556220000000, 0.703443780000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 15 coordinates: [ 0.703443780000000, 0.296556220000000, 0.796556220000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 16 coordinates: [ 0.796556220000000, 0.703443780000000, 0.296556220000000 ] mass: 87.620000 reduced_to: 12 - 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