# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/53489b4f-6bf3-4bea-89d1-73946afd03bf/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 CsICl2 / R-3m (166) / materials id 22990](https://mdr.nims.go.jp/datasets/e3bbf36a-9d93-42fc-9b80-adfe333fd719) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.108188633333336, 1.794513546666665, 4.112902079999996 ] # a - [ -3.108188636666663, 1.794513546666665, 4.112902079999996 ] # b - [ 0.000000003333337, -3.589027093333335, 4.112902079999996 ] # c points: - symbol: Cl # 1 coordinates: [ 0.705849490000000, 0.705849500000001, 0.705849490000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.294150500000000, 0.294150510000003, 0.294150500000000 ] mass: 35.453000 - symbol: I # 3 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 126.904470 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.160865397411763, 0.092875680567785, 0.081045774212386 ] # a* - [ -0.160865397411763, 0.092875680268975, 0.081045774212386 ] # b* - [ 0.000000000000000, -0.185751360836760, 0.081045774212386 ] # c*unit_cell: lattice: - [ 6.216377270000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.108188640000000, 5.383540640000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.338706240000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.372516160000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.960817170000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.705849490000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.294150510000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.039182830000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.627483840000000 ] mass: 35.453000 reduced_to: 2 - symbol: I # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 126.904470 reduced_to: 7 - symbol: Cs # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 132.905452 reduced_to: 10supercell: lattice: - [ 12.432754539999999, 0.000000000000000, 0.000000000000000 ] # a - [ -6.216377280000000, 10.767081279999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.677412480000001 ] # c points: - symbol: Cl # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.186258080000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.186258080000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.186258080000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.186258080000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.686258080000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.686258080000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.686258080000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.686258080000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.480408585000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.480408585000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.480408585000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.480408585000000 ] mass: 35.453000 reduced_to: 9 - 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symbol: I # 67 coordinates: [ 0.333333335000000, 0.666666665000000, 0.416666665000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 68 coordinates: [ 0.833333335000000, 0.666666665000000, 0.416666665000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 69 coordinates: [ 0.333333335000000, 0.166666665000000, 0.916666665000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 70 coordinates: [ 0.833333335000000, 0.166666665000000, 0.916666665000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 71 coordinates: [ 0.333333335000000, 0.666666665000000, 0.916666665000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 72 coordinates: [ 0.833333335000000, 0.666666665000000, 0.916666665000000 ] mass: 126.904470 reduced_to: 49 - symbol: Cs # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 81 coordinates: [ 0.333333335000000, 0.166666665000000, 0.166666665000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 82 coordinates: [ 0.833333335000000, 0.166666665000000, 0.166666665000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 83 coordinates: [ 0.333333335000000, 0.666666665000000, 0.166666665000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 84 coordinates: [ 0.833333335000000, 0.666666665000000, 0.166666665000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 85 coordinates: [ 0.333333335000000, 0.166666665000000, 0.666666665000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 86 coordinates: [ 0.833333335000000, 0.166666665000000, 0.666666665000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 87 coordinates: [ 0.333333335000000, 0.666666665000000, 0.666666665000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 88 coordinates: [ 0.833333335000000, 0.666666665000000, 0.666666665000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 89 coordinates: [ 0.166666665000000, 0.333333335000000, 0.333333335000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 90 coordinates: [ 0.666666665000000, 0.333333335000000, 0.333333335000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 91 coordinates: [ 0.166666665000000, 0.833333335000000, 0.333333335000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 92 coordinates: [ 0.666666665000000, 0.833333335000000, 0.333333335000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.833333335000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.833333335000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.833333335000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.833333335000000 ] mass: 132.905452 reduced_to: 73born_effective_charge:- # 1 (Cl) - [ -0.625569510000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -0.625569510000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.594128240000000 ]- # 2 (Cl) - [ -0.625569510000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -0.625569510000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.594128240000000 ]- # 3 (I) - [ -0.239173170000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.239173170000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.804960380000000 ]- # 4 (Cs) - 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