# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c16fe680-50c0-41d6-9c3b-65c7d36009e9/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 / C2/m (12) / materials id 33746](https://mdr.nims.go.jp/datasets/1447d21d-38b6-49c8-82b8-212ce8d738a5) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Sr # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.144509070070265, -0.195879794282104, 0.060974905981476 ] # a* - [ 0.144509070070265, 0.195879794282104, 0.060974905981476 ] # b* - [ -0.000285941233373, 0.000000000000000, 0.132373087005434 ] # c*unit_cell: lattice: - [ 6.913679390000000, 0.000000000000000, 0.014934350000000 ] # a - [ 0.000000000000000, 5.105171790000000, 0.000000000000000 ] # b - [ -3.184642440000000, 0.000000000000000, 7.547526480000000 ] # c points: - symbol: C # 1 coordinates: [ 0.542108850000000, 0.500000000000000, 0.231323900000000 ] mass: 12.010700 reduced_to: 1 - symbol: C # 2 coordinates: [ 0.957891150000000, 0.000000000000000, 0.768676100000000 ] mass: 12.010700 reduced_to: 2 - symbol: C # 3 coordinates: [ 0.042108850000000, 0.000000000000000, 0.231323900000000 ] mass: 12.010700 reduced_to: 1 - 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symbol: O # 63 coordinates: [ 0.188034190000000, 0.750000000000000, 0.089416520000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 64 coordinates: [ 0.688034190000000, 0.750000000000000, 0.089416520000000 ] mass: 15.999400 reduced_to: 37 - symbol: Sr # 65 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 66 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 67 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 68 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 69 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 70 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 72 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 73 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 74 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 75 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 77 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 78 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 79 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 80 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 69born_effective_charge:- # 1 (C) - 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