# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d0f24ab0-4f85-497d-b8e3-7a76ae4c7e0d/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 SrCa3O4 / Pm-3m (221) / materials id 978844](https://mdr.nims.go.jp/datasets/d9f66125-aeea-47f3-8832-60977b43a7f1) ## 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: "Pm-3m" number: 221 Hall_symbol: "-P 4 2 3"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.875577450000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.875577450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.875577450000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.205103910307076, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.205103910307076, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.205103910307076 ] # c*unit_cell: lattice: - [ 4.875577450000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.875577450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.875577450000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 8supercell: lattice: - [ 9.751154900000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.751154900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.751154900000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Ca # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 17 - 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