# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e35bbf33-5d04-4df1-9c33-5d4ff16afb9d/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 / P3m1 (156) / materials id 569722](https://mdr.nims.go.jp/datasets/ad79b6f5-edfe-4881-a4ee-6c43ec2b144a) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P3m1" number: 156 Hall_symbol: "P 3 -2\""supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.221806290000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110903150000000, 3.656191490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 116.424712819999996 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.132354000000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.838221760000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.073541450000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.485270450000000 ] mass: 112.411000 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.897060390000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.720622480000000 ] mass: 112.411000 - symbol: Cd # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.367661700000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.191154660000000 ] mass: 112.411000 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.014723610000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.426475980000000 ] mass: 112.411000 - symbol: Cd # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.308817870000000 ] mass: 112.411000 - symbol: Cd # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.661789630000000 ] mass: 112.411000 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.544080920000000 ] mass: 112.411000 - symbol: Cd # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.955893810000000 ] mass: 112.411000 - symbol: Cd # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.249994200000000 ] mass: 112.411000 - symbol: Cd # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.602941610000000 ] mass: 112.411000 - symbol: Cd # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.779422060000000 ] mass: 112.411000 - symbol: I # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.411829600000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.676431830000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.911704860000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.058895270000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.441117380000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.558720170000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.176508670000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.941247770000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.294173090000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.146994730000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.323462090000000 ] mass: 126.904470 - symbol: I # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.235348810000000 ] mass: 126.904470 - symbol: I # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.382305720000000 ] mass: 126.904470 - symbol: I # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.882412800000000 ] mass: 126.904470 - symbol: I # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.647143160000000 ] mass: 126.904470 - symbol: I # 33 coordinates: [ 0.333333330000000, 0.666666670000000, 0.705974830000000 ] mass: 126.904470 - symbol: I # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.470623610000000 ] mass: 126.904470 - symbol: I # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.117707040000000 ] mass: 126.904470 - symbol: I # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.823576550000000 ] mass: 126.904470 - symbol: I # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.205795090000000 ] mass: 126.904470 - symbol: I # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.029366360000000 ] mass: 126.904470 - symbol: I # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.088183390000000 ] mass: 126.904470 - symbol: I # 40 coordinates: [ 0.333333330000000, 0.666666670000000, 0.764774700000000 ] mass: 126.904470 - symbol: I # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000075120000000 ] mass: 126.904470 - symbol: I # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.353013080000000 ] mass: 126.904470 - symbol: I # 43 coordinates: [ 0.666666670000000, 0.333333330000000, 0.617586940000000 ] mass: 126.904470 - symbol: I # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.794063650000000 ] mass: 126.904470 - symbol: I # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.970535910000000 ] mass: 126.904470 - symbol: I # 46 coordinates: [ 0.333333330000000, 0.666666670000000, 0.588293130000000 ] mass: 126.904470 - symbol: I # 47 coordinates: [ 0.666666670000000, 0.333333330000000, 0.735263610000000 ] mass: 126.904470 - symbol: I # 48 coordinates: [ 0.000000000000000, 0.000000000000000, 0.499911080000000 ] mass: 126.904470 - symbol: I # 49 coordinates: [ 0.666666670000000, 0.333333330000000, 0.852860320000000 ] mass: 126.904470 - symbol: I # 50 coordinates: [ 0.333333330000000, 0.666666670000000, 0.529435630000000 ] mass: 126.904470 - symbol: I # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.264637520000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.236865438939881, 0.136754325519293, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.273508650390738, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.008589241714910 ] # c*unit_cell: lattice: - [ 4.221806290000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110903150000000, 3.656191490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 116.424712819999996 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.132354000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.838221760000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.073541450000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.485270450000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.897060390000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.720622480000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.367661700000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.191154660000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.014723610000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.426475980000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.308817870000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.661789630000000 ] mass: 112.411000 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.544080920000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.955893810000000 ] mass: 112.411000 reduced_to: 14 - symbol: Cd # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.249994200000000 ] mass: 112.411000 reduced_to: 15 - symbol: Cd # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.602941610000000 ] mass: 112.411000 reduced_to: 16 - symbol: Cd # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.779422060000000 ] mass: 112.411000 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.411829600000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.676431830000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.911704860000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.058895270000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.441117380000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.558720170000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.176508670000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.941247770000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.294173090000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.146994730000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.323462090000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.235348810000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.382305720000000 ] mass: 126.904470 reduced_to: 30 - symbol: I # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.882412800000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.647143160000000 ] mass: 126.904470 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.333333330000000, 0.666666670000000, 0.705974830000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.470623610000000 ] mass: 126.904470 reduced_to: 34 - symbol: I # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.117707040000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.823576550000000 ] mass: 126.904470 reduced_to: 36 - symbol: I # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.205795090000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.029366360000000 ] mass: 126.904470 reduced_to: 38 - symbol: I # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.088183390000000 ] mass: 126.904470 reduced_to: 39 - 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symbol: I # 49 coordinates: [ 0.666666670000000, 0.333333330000000, 0.852860320000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.333333330000000, 0.666666670000000, 0.529435630000000 ] mass: 126.904470 reduced_to: 50 - symbol: I # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.264637520000000 ] mass: 126.904470 reduced_to: 51supercell: lattice: - [ 4.221806290000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110903150000000, 3.656191490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 116.424712819999996 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.132354000000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.838221760000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.073541450000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.485270450000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.897060390000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.720622480000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.367661700000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.191154660000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.014723610000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.426475980000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.308817870000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.661789630000000 ] mass: 112.411000 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.544080920000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.955893810000000 ] mass: 112.411000 reduced_to: 14 - symbol: Cd # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.249994200000000 ] mass: 112.411000 reduced_to: 15 - symbol: Cd # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.602941610000000 ] mass: 112.411000 reduced_to: 16 - symbol: Cd # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.779422060000000 ] mass: 112.411000 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.411829600000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.676431830000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.911704860000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.058895270000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.441117380000000 ] mass: 126.904470 reduced_to: 22 - 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