# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5a46d9d6-7859-4804-a2b0-ee06f86b04ee/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 680047](https://mdr.nims.go.jp/datasets/d6508557-e84d-4f23-a897-4253cfe31db5) ## 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: - [ 4.221897450000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110948730000000, 3.656270450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 95.881502650000002 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.303569260000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.946420420000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.160727950000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.660723130000000 ] mass: 112.411000 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.446406530000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.589265000000000 ] mass: 112.411000 - symbol: Cd # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.232154630000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.732141160000000 ] mass: 112.411000 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.017877230000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.517826880000000 ] mass: 112.411000 - symbol: Cd # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.803566760000000 ] mass: 112.411000 - symbol: Cd # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.089301520000000 ] mass: 112.411000 - symbol: Cd # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.374984860000000 ] mass: 112.411000 - symbol: Cd # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.874992450000000 ] mass: 112.411000 - symbol: I # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.071524300000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.928641520000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.642947770000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.535614230000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.178514130000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.107087370000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.464193610000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.821353560000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.285792310000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.785790190000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.321355590000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.607050670000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.142950570000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.964206190000000 ] mass: 126.904470 - symbol: I # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000101420000000 ] mass: 126.904470 - symbol: I # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.857215280000000 ] mass: 126.904470 - symbol: I # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.678508950000000 ] mass: 126.904470 - symbol: I # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.714364080000000 ] mass: 126.904470 - symbol: I # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.214376690000000 ] mass: 126.904470 - symbol: I # 34 coordinates: [ 0.666666670000000, 0.333333330000000, 0.035663000000000 ] mass: 126.904470 - symbol: I # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.892778940000000 ] mass: 126.904470 - symbol: I # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.249940160000000 ] mass: 126.904470 - symbol: I # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.357207450000000 ] mass: 126.904470 - symbol: I # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.392771810000000 ] mass: 126.904470 - symbol: I # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500050240000000 ] mass: 126.904470 - symbol: I # 40 coordinates: [ 0.333333330000000, 0.666666670000000, 0.571485300000000 ] mass: 126.904470 - symbol: I # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.428629310000000 ] mass: 126.904470 - symbol: I # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.749927530000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.236860324496987, 0.136751372203416, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.273502743759013, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.010429540342628 ] # c*unit_cell: lattice: - [ 4.221897450000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110948730000000, 3.656270450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 95.881502650000002 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.303569260000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.946420420000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.160727950000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.660723130000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.446406530000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.589265000000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.232154630000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.732141160000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.017877230000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.517826880000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.803566760000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.089301520000000 ] mass: 112.411000 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.374984860000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.874992450000000 ] mass: 112.411000 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.071524300000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.928641520000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.642947770000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.535614230000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.178514130000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.107087370000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.464193610000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.821353560000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.285792310000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.785790190000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.321355590000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.607050670000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.142950570000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.964206190000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000101420000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.857215280000000 ] mass: 126.904470 reduced_to: 30 - symbol: I # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.678508950000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.714364080000000 ] mass: 126.904470 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.214376690000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.666666670000000, 0.333333330000000, 0.035663000000000 ] mass: 126.904470 reduced_to: 34 - symbol: I # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.892778940000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.249940160000000 ] mass: 126.904470 reduced_to: 36 - symbol: I # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.357207450000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.392771810000000 ] mass: 126.904470 reduced_to: 38 - symbol: I # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500050240000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 40 coordinates: [ 0.333333330000000, 0.666666670000000, 0.571485300000000 ] mass: 126.904470 reduced_to: 40 - symbol: I # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.428629310000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.749927530000000 ] mass: 126.904470 reduced_to: 42supercell: lattice: - [ 4.221897450000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110948730000000, 3.656270450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 95.881502650000002 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.303569260000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.946420420000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.160727950000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.660723130000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.446406530000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.589265000000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.232154630000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.732141160000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.017877230000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.517826880000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.803566760000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.089301520000000 ] mass: 112.411000 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.374984860000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.874992450000000 ] mass: 112.411000 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.071524300000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.928641520000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.642947770000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.535614230000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.178514130000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.107087370000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.464193610000000 ] mass: 126.904470 reduced_to: 21 - 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