# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7a1f3f04-d103-4af5-af0c-240e4c53f28e/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 680115](https://mdr.nims.go.jp/datasets/f24dabec-1625-4072-9ea4-9ec5f120cbe3) ## 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: - [ 4.221782540000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110891260000000, 3.656170930000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 95.914941020000001 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.803574860000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.517847370000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.303546180000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.160724740000000 ] mass: 112.411000 - symbol: Cd # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.589266870000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.375005980000000 ] mass: 112.411000 - symbol: Cd # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.232142830000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.946447410000000 ] mass: 112.411000 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.660690070000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.732126760000000 ] mass: 112.411000 - symbol: Cd # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.017857680000000 ] mass: 112.411000 - symbol: Cd # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.446434610000000 ] mass: 112.411000 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.089288210000000 ] mass: 112.411000 - symbol: Cd # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.875018230000000 ] mass: 112.411000 - symbol: I # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.071514540000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.535627490000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.178504440000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.107068280000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.464213600000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.785802490000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.821351870000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.285772150000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.642915530000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.321324520000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.607046070000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.142951710000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.964226230000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.357234090000000 ] mass: 126.904470 - symbol: I # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000084850000000 ] mass: 126.904470 - symbol: I # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.857246600000000 ] mass: 126.904470 - symbol: I # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.928676860000000 ] mass: 126.904470 - symbol: I # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.678467800000000 ] mass: 126.904470 - symbol: I # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.714354490000000 ] mass: 126.904470 - symbol: I # 34 coordinates: [ 0.666666670000000, 0.333333330000000, 0.214369600000000 ] mass: 126.904470 - symbol: I # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.035637920000000 ] mass: 126.904470 - symbol: I # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.892795660000000 ] mass: 126.904470 - symbol: I # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.249921060000000 ] mass: 126.904470 - symbol: I # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.392783560000000 ] mass: 126.904470 - symbol: I # 39 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500074780000000 ] mass: 126.904470 - symbol: I # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.571493640000000 ] mass: 126.904470 - symbol: I # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.428664350000000 ] mass: 126.904470 - symbol: I # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.749904050000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.236866771446736, 0.136755093567612, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.273510188430933, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.010425904341551 ] # c*unit_cell: lattice: - [ 4.221782540000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110891260000000, 3.656170930000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 95.914941020000001 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.803574860000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.517847370000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.303546180000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.160724740000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.589266870000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.375005980000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.232142830000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.946447410000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.660690070000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.732126760000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.017857680000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.446434610000000 ] mass: 112.411000 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.089288210000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.875018230000000 ] mass: 112.411000 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.071514540000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.535627490000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.178504440000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.107068280000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.464213600000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.785802490000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.821351870000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.285772150000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.642915530000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.321324520000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.607046070000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.142951710000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.964226230000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.357234090000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000084850000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.857246600000000 ] mass: 126.904470 reduced_to: 30 - symbol: I # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.928676860000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.678467800000000 ] mass: 126.904470 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.714354490000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.666666670000000, 0.333333330000000, 0.214369600000000 ] mass: 126.904470 reduced_to: 34 - symbol: I # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.035637920000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.892795660000000 ] mass: 126.904470 reduced_to: 36 - symbol: I # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.249921060000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.392783560000000 ] mass: 126.904470 reduced_to: 38 - symbol: I # 39 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500074780000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.571493640000000 ] mass: 126.904470 reduced_to: 40 - symbol: I # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.428664350000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.749904050000000 ] mass: 126.904470 reduced_to: 42supercell: lattice: - [ 4.221782540000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110891260000000, 3.656170930000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 95.914941020000001 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.803574860000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.517847370000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.303546180000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.160724740000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.589266870000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.375005980000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.232142830000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.946447410000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.660690070000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.732126760000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.017857680000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.446434610000000 ] mass: 112.411000 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.089288210000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.875018230000000 ] mass: 112.411000 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.071514540000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.535627490000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.178504440000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.107068280000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.464213600000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.785802490000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.821351870000000 ] mass: 126.904470 reduced_to: 21 - 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