# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/75278f8a-c310-442c-bcc1-45c343f9f1c6/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 680046](https://mdr.nims.go.jp/datasets/e3e4ace6-4b92-4338-995d-f780179c9876) ## 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: - [ 4.221912750000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110956370000000, 3.656283690000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 95.861148959999994 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.517837290000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.303574510000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.946427940000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.160714530000000 ] mass: 112.411000 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.232154600000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.660703460000000 ] mass: 112.411000 - symbol: Cd # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.732136300000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.017863900000000 ] mass: 112.411000 - symbol: Cd # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.803570580000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.589280440000000 ] mass: 112.411000 - symbol: Cd # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.446421570000000 ] mass: 112.411000 - symbol: Cd # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.089287320000000 ] mass: 112.411000 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.374995470000000 ] mass: 112.411000 - symbol: Cd # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.874992790000000 ] mass: 112.411000 - symbol: I # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.071506870000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.928645420000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.535627710000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.178503970000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.107076830000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.464210860000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.714353320000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.285793580000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.642922920000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.785792710000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.321363320000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.607070470000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.142933540000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.821359230000000 ] mass: 126.904470 - symbol: I # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.964215650000000 ] mass: 126.904470 - symbol: I # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000085540000000 ] mass: 126.904470 - symbol: I # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.857212770000000 ] mass: 126.904470 - symbol: I # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.678492650000000 ] mass: 126.904470 - symbol: I # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.214373650000000 ] mass: 126.904470 - symbol: I # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.035652900000000 ] mass: 126.904470 - symbol: I # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.892782390000000 ] mass: 126.904470 - symbol: I # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.249943600000000 ] mass: 126.904470 - symbol: I # 37 coordinates: [ 0.666666670000000, 0.333333330000000, 0.357214400000000 ] mass: 126.904470 - symbol: I # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.392785060000000 ] mass: 126.904470 - symbol: I # 39 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500056630000000 ] mass: 126.904470 - symbol: I # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.571499350000000 ] mass: 126.904470 - symbol: I # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.428640090000000 ] mass: 126.904470 - symbol: I # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.749923830000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.236859466127053, 0.136750876356562, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.273501753360938, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.010431754791686 ] # c*unit_cell: lattice: - [ 4.221912750000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110956370000000, 3.656283690000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 95.861148959999994 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.517837290000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.303574510000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.946427940000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.160714530000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.232154600000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.660703460000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.732136300000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.017863900000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.803570580000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.589280440000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.446421570000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.089287320000000 ] mass: 112.411000 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.374995470000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.874992790000000 ] mass: 112.411000 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.071506870000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.928645420000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.535627710000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.178503970000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.107076830000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.464210860000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.714353320000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.285793580000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.642922920000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.785792710000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.321363320000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.607070470000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.142933540000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.821359230000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.964215650000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000085540000000 ] mass: 126.904470 reduced_to: 30 - symbol: I # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.857212770000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.678492650000000 ] mass: 126.904470 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.214373650000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.035652900000000 ] mass: 126.904470 reduced_to: 34 - symbol: I # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.892782390000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.249943600000000 ] mass: 126.904470 reduced_to: 36 - symbol: I # 37 coordinates: [ 0.666666670000000, 0.333333330000000, 0.357214400000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.392785060000000 ] mass: 126.904470 reduced_to: 38 - symbol: I # 39 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500056630000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.571499350000000 ] mass: 126.904470 reduced_to: 40 - symbol: I # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.428640090000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.749923830000000 ] mass: 126.904470 reduced_to: 42supercell: lattice: - [ 4.221912750000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110956370000000, 3.656283690000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 95.861148959999994 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.517837290000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.303574510000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.946427940000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.160714530000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.232154600000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.660703460000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.732136300000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.017863900000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.803570580000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.589280440000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.446421570000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.089287320000000 ] mass: 112.411000 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.374995470000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.874992790000000 ] mass: 112.411000 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.071506870000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.928645420000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.535627710000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.178503970000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.107076830000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.464210860000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.714353320000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.285793580000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.642922920000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.785792710000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.321363320000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.607070470000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.142933540000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.821359230000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.964215650000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000085540000000 ] mass: 126.904470 reduced_to: 30 - 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