# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5a9dd3f4-77bc-4c8d-b6b2-4299da98e542/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 SrCO3 / R-3c (167) / materials id 38035](https://mdr.nims.go.jp/datasets/2963e4cf-a99d-4bf0-a6a2-a456e4013df0) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R-3c" number: 167 Hall_symbol: "-R 3 2\"c"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: O # 89 coordinates: [ 0.166666665000000, 0.208891355000000, 0.416666670000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 90 coordinates: [ 0.666666665000000, 0.208891355000000, 0.416666670000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 91 coordinates: [ 0.166666665000000, 0.708891355000000, 0.416666670000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 92 coordinates: [ 0.666666665000000, 0.708891355000000, 0.416666670000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 93 coordinates: [ 0.333333335000000, 0.291108645000000, 0.583333330000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 94 coordinates: [ 0.833333335000000, 0.291108645000000, 0.583333330000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 95 coordinates: [ 0.333333335000000, 0.791108645000000, 0.583333330000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 96 coordinates: [ 0.833333335000000, 0.791108645000000, 0.583333330000000 ] mass: 15.999400 reduced_to: 45 - symbol: Sr # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 101 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833333330000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 102 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833333330000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333330000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 104 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833333330000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 105 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 106 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 107 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 108 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 109 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166666670000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 110 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166666670000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 111 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666670000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 112 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666670000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 113 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 114 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 115 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 87.620000 reduced_to: 97 - 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