# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4ddaed61-7619-4401-a17a-77fb70b7e384/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 CaSe / Fm-3m (225) / materials id 1415](https://mdr.nims.go.jp/datasets/ddcfd625-29b4-4c40-8501-4df343f139b5) ## 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: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 0.000000000000000, 2.935868680000000, 2.935868680000000 ] # a - [ 2.935868680000000, 0.000000000000000, 2.935868680000000 ] # b - [ 2.935868680000000, 2.935868680000000, 0.000000000000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Se # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ -0.170307344945687, 0.170307344945687, 0.170307344945687 ] # a* - [ 0.170307344945687, -0.170307344945687, 0.170307344945687 ] # b* - [ 0.170307344945687, 0.170307344945687, -0.170307344945687 ] # c*unit_cell: lattice: - [ 5.871737360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.871737360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.871737360000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Se # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 5supercell: lattice: - [ 11.743474720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.743474720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.743474720000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Se # 33 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 38 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 39 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 40 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 41 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 42 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 43 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 44 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 45 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 46 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 47 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 57 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 58 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 59 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 60 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 61 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 62 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 63 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 33 - 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