# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ee227e91-4ad5-42f9-88ac-ffa93d020325/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 CdI2 / R-3m (166) / materials id 568233](https://mdr.nims.go.jp/datasets/c54b3122-9a38-40f9-8560-080542c0e141) ## 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, 1 ]primitive_cell: lattice: - [ 2.111013420000002, 1.218794166666665, 13.697396556666654 ] # a - [ -2.111013419999998, 1.218794166666665, 13.697396556666654 ] # b - [ 0.000000000000002, -2.437588333333334, 13.697396556666654 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.500000000000000, 0.500000010000001, 0.500000000000000 ] mass: 112.411000 - symbol: I # 3 coordinates: [ 0.791846360000000, 0.791846350000000, 0.791846360000000 ] mass: 126.904470 - symbol: I # 4 coordinates: [ 0.374823590000000, 0.374823600000000, 0.374823590000000 ] mass: 126.904470 - symbol: I # 5 coordinates: [ 0.208153640000000, 0.208153640000001, 0.208153640000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.625176400000000, 0.625176410000001, 0.625176400000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.236853065576438, 0.136747181127795, 0.024335524780517 ] # a* - [ -0.236853065576438, 0.136747181127795, 0.024335524780517 ] # b* - [ 0.000000000000000, -0.273494362255590, 0.024335524780517 ] # c*unit_cell: lattice: - [ 4.222026840000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.111013420000000, 3.656382500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 41.092189670000003 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 112.411000 reduced_to: 2 - symbol: I # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.125179690000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.041490260000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.208153640000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.291843070000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.458513020000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.374823590000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.541486980000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.625176410000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.791846360000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.708156930000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.874820310000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.958509740000000 ] mass: 126.904470 reduced_to: 10supercell: lattice: - [ 8.444053680000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.222026840000000, 7.312765000000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 41.092189670000003 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166666670000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166666670000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666670000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666670000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 17 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 18 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 19 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 20 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 21 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833333330000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 22 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833333330000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 23 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333330000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 24 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833333330000000 ] mass: 112.411000 reduced_to: 5 - symbol: I # 25 coordinates: [ 0.333333335000000, 0.166666665000000, 0.125179690000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.833333335000000, 0.166666665000000, 0.125179690000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 27 coordinates: [ 0.333333335000000, 0.666666665000000, 0.125179690000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 28 coordinates: [ 0.833333335000000, 0.666666665000000, 0.125179690000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 29 coordinates: [ 0.166666665000000, 0.333333335000000, 0.041490260000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.666666665000000, 0.333333335000000, 0.041490260000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 31 coordinates: [ 0.166666665000000, 0.833333335000000, 0.041490260000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 32 coordinates: [ 0.666666665000000, 0.833333335000000, 0.041490260000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.208153640000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.208153640000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.208153640000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.208153640000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.166666665000000, 0.333333335000000, 0.291843070000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.666666665000000, 0.333333335000000, 0.291843070000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.166666665000000, 0.833333335000000, 0.291843070000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.666666665000000, 0.833333335000000, 0.291843070000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.166666665000000, 0.333333335000000, 0.458513020000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 42 coordinates: [ 0.666666665000000, 0.333333335000000, 0.458513020000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 43 coordinates: [ 0.166666665000000, 0.833333335000000, 0.458513020000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 44 coordinates: [ 0.666666665000000, 0.833333335000000, 0.458513020000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.374823590000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.374823590000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.374823590000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.374823590000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 49 coordinates: [ 0.333333335000000, 0.166666665000000, 0.541486980000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 50 coordinates: [ 0.833333335000000, 0.166666665000000, 0.541486980000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 51 coordinates: [ 0.333333335000000, 0.666666665000000, 0.541486980000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 52 coordinates: [ 0.833333335000000, 0.666666665000000, 0.541486980000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.625176410000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625176410000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625176410000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.625176410000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.791846360000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.791846360000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.791846360000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.791846360000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 61 coordinates: [ 0.333333335000000, 0.166666665000000, 0.708156930000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 62 coordinates: [ 0.833333335000000, 0.166666665000000, 0.708156930000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 63 coordinates: [ 0.333333335000000, 0.666666665000000, 0.708156930000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 64 coordinates: [ 0.833333335000000, 0.666666665000000, 0.708156930000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 65 coordinates: [ 0.166666665000000, 0.333333335000000, 0.874820310000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 66 coordinates: [ 0.666666665000000, 0.333333335000000, 0.874820310000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 67 coordinates: [ 0.166666665000000, 0.833333335000000, 0.874820310000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 68 coordinates: [ 0.666666665000000, 0.833333335000000, 0.874820310000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 69 coordinates: [ 0.333333335000000, 0.166666665000000, 0.958509740000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 70 coordinates: [ 0.833333335000000, 0.166666665000000, 0.958509740000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 71 coordinates: [ 0.333333335000000, 0.666666665000000, 0.958509740000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 72 coordinates: [ 0.833333335000000, 0.666666665000000, 0.958509740000000 ] mass: 126.904470 reduced_to: 37born_effective_charge:- # 1 (Cd) - [ 3.030057130000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 3.030057130000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.689327920000000 ]- # 2 (Cd) - [ 3.003841330000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 3.003841330000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.673960870000000 ]- # 3 (I) - 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