# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b22e4bf0-ae9f-47e4-9f92-385689b8fa54/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 680118](https://mdr.nims.go.jp/datasets/9d80a920-fca0-4322-be9b-7bc2cc3ab917) ## 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: - [ 4.221833520000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110916760000000, 3.656215080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 102.701023239999998 ] # c points: - symbol: Cd # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.016655620000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.816670100000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.616669240000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.683338210000000 ] mass: 112.411000 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.483344230000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.949993530000000 ] mass: 112.411000 - symbol: Cd # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.550013110000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.283325230000000 ] mass: 112.411000 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.216655290000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.083322620000000 ] mass: 112.411000 - symbol: Cd # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.149990070000000 ] mass: 112.411000 - symbol: Cd # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.883335510000000 ] mass: 112.411000 - symbol: Cd # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.416661110000000 ] mass: 112.411000 - symbol: Cd # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750003700000000 ] mass: 112.411000 - symbol: Cd # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.349983970000000 ] mass: 112.411000 - symbol: I # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.566616370000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.400063060000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.433265610000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333386140000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.366589110000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.899938240000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.966597430000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.233261520000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.533416300000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.699942260000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.866738240000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.766607760000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666741500000000 ] mass: 126.904470 - symbol: I # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.800075050000000 ] mass: 126.904470 - symbol: I # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.466746420000000 ] mass: 126.904470 - symbol: I # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.733406630000000 ] mass: 126.904470 - symbol: I # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.633272430000000 ] mass: 126.904470 - symbol: I # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.200058410000000 ] mass: 126.904470 - symbol: I # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.099927550000000 ] mass: 126.904470 - symbol: I # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.600071510000000 ] mass: 126.904470 - symbol: I # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000059290000000 ] mass: 126.904470 - symbol: I # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.133394070000000 ] mass: 126.904470 - symbol: I # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.066724640000000 ] mass: 126.904470 - symbol: I # 39 coordinates: [ 0.333333330000000, 0.666666670000000, 0.033261720000000 ] mass: 126.904470 - symbol: I # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.266727860000000 ] mass: 126.904470 - symbol: I # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.299930910000000 ] mass: 126.904470 - symbol: I # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.933398850000000 ] mass: 126.904470 - symbol: I # 43 coordinates: [ 0.333333330000000, 0.666666670000000, 0.833274530000000 ] mass: 126.904470 - symbol: I # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166595990000000 ] mass: 126.904470 - symbol: I # 45 coordinates: [ 0.333333330000000, 0.666666670000000, 0.499949110000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.236863911204154, 0.136753442852711, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.273506885705422, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.009737001331166 ] # c*unit_cell: lattice: - [ 4.221833520000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110916760000000, 3.656215080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 102.701023239999998 ] # c points: - symbol: Cd # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.016655620000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.816670100000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.616669240000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.683338210000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.483344230000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.949993530000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.550013110000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.283325230000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.216655290000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.083322620000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.149990070000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.883335510000000 ] mass: 112.411000 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.416661110000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750003700000000 ] mass: 112.411000 reduced_to: 14 - symbol: Cd # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.349983970000000 ] mass: 112.411000 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.566616370000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.400063060000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.433265610000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333386140000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.366589110000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.899938240000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.966597430000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.233261520000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.533416300000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.699942260000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.866738240000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.766607760000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666741500000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.800075050000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.466746420000000 ] mass: 126.904470 reduced_to: 30 - symbol: I # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.733406630000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.633272430000000 ] mass: 126.904470 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.200058410000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.099927550000000 ] mass: 126.904470 reduced_to: 34 - symbol: I # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.600071510000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000059290000000 ] mass: 126.904470 reduced_to: 36 - symbol: I # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.133394070000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.066724640000000 ] mass: 126.904470 reduced_to: 38 - symbol: I # 39 coordinates: [ 0.333333330000000, 0.666666670000000, 0.033261720000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.266727860000000 ] mass: 126.904470 reduced_to: 40 - symbol: I # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.299930910000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.933398850000000 ] mass: 126.904470 reduced_to: 42 - symbol: I # 43 coordinates: [ 0.333333330000000, 0.666666670000000, 0.833274530000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166595990000000 ] mass: 126.904470 reduced_to: 44 - symbol: I # 45 coordinates: [ 0.333333330000000, 0.666666670000000, 0.499949110000000 ] mass: 126.904470 reduced_to: 45supercell: lattice: - [ 4.221833520000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110916760000000, 3.656215080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 102.701023239999998 ] # c points: - symbol: Cd # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.016655620000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.816670100000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.616669240000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.683338210000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.483344230000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.949993530000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.550013110000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.283325230000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.216655290000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.083322620000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.149990070000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.883335510000000 ] mass: 112.411000 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.416661110000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750003700000000 ] mass: 112.411000 reduced_to: 14 - symbol: Cd # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.349983970000000 ] mass: 112.411000 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.566616370000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.400063060000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.433265610000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333386140000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.366589110000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.899938240000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.966597430000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.233261520000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.533416300000000 ] mass: 126.904470 reduced_to: 24 - 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