# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7b3c7897-4e43-46d5-beef-f080a32fde21/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 CsI / Fm-3m (225) / materials id 614603](https://mdr.nims.go.jp/datasets/a7b51a5c-5863-400d-89c1-cff1f8013e27) ## 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, 3.819881715000000, 3.819881715000000 ] # a - [ 3.819881715000000, 0.000000000000000, 3.819881715000000 ] # b - [ 3.819881715000000, 3.819881715000000, 0.000000000000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: I # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ -0.130894105447451, 0.130894105447451, 0.130894105447451 ] # a* - [ 0.130894105447451, -0.130894105447451, 0.130894105447451 ] # b* - [ 0.130894105447451, 0.130894105447451, -0.130894105447451 ] # c*unit_cell: lattice: - [ 7.639763430000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.639763430000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.639763430000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: I # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 5supercell: lattice: - [ 15.279526860000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.279526860000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.279526860000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: I # 33 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 33 - 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symbol: I # 46 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 47 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 33 - 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