# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5aa596cc-e543-4a79-8496-033e1cc82f8d/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 CaI2 / P-3m1 (164) / materials id 30031](https://mdr.nims.go.jp/datasets/880e4a29-b3c1-49cf-a521-892a79162e1c) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 4.434117770000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.217058880000000, 3.840058620000000, 0.000000000000000 ] # b - 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symbol: I # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750636160000000 ] mass: 126.904470 reduced_to: 3supercell: lattice: - [ 17.736471080000001, 0.000000000000000, 0.000000000000000 ] # a - [ -8.868235520000001, 15.360234480000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.199068359999998 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - 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symbol: Ca # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 18 coordinates: [ 0.250000000000000, 0.000000000000000, 0.333333333333333 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 20 coordinates: [ 0.750000000000000, 0.000000000000000, 0.333333333333333 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.333333333333333 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 22 coordinates: [ 0.250000000000000, 0.250000000000000, 0.333333333333333 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 23 coordinates: [ 0.500000000000000, 0.250000000000000, 0.333333333333333 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 24 coordinates: [ 0.750000000000000, 0.250000000000000, 0.333333333333333 ] mass: 40.078000 reduced_to: 1 - 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