# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a97c0c58-a7ac-42b9-a1d4-e37556b3eb38/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 / R-3m (166) / materials id 573608](https://mdr.nims.go.jp/datasets/ad105a55-4a92-4a80-9e82-47311a50b5b6) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.110900110000002, 1.218728746666665, 27.401519503333304 ] # a - [ -2.110900109999998, 1.218728746666665, 27.401519503333304 ] # b - [ 0.000000000000002, -2.437457493333334, 27.401519503333304 ] # c points: - symbol: Cd # 1 coordinates: [ 0.583345360000000, 0.583345370000001, 0.583345360000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.416654630000000, 0.416654640000000, 0.416654630000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.500000000000000, 0.500000010000001, 0.500000000000000 ] mass: 112.411000 - symbol: I # 5 coordinates: [ 0.104057610000000, 0.104057610000000, 0.104057610000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.354076860000000, 0.354076870000000, 0.354076860000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.187405590000000, 0.187405590000001, 0.187405590000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.270753850000000, 0.270753850000001, 0.270753850000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.645923130000000, 0.645923140000001, 0.645923130000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.729246150000000, 0.729246140000000, 0.729246150000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.812594410000000, 0.812594400000000, 0.812594410000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.895942390000000, 0.895942380000001, 0.895942390000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.236865779499154, 0.136754521563978, 0.012164775507898 ] # a* - [ -0.236865779499154, 0.136754521563978, 0.012164775507898 ] # b* - [ 0.000000000000000, -0.273509043127956, 0.012164775507898 ] # c*unit_cell: lattice: - [ 4.221800220000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110900110000000, 3.656186240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 82.204558509999998 ] # c points: - symbol: Cd # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250012030000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.083321300000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.583345370000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.416654630000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.916678700000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.749987970000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 112.411000 reduced_to: 4 - symbol: I # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.104057610000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.020743530000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.187405590000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.270753850000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.312589800000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.062579480000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.145927740000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.229275720000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.437390940000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.354076860000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.520738920000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.604087190000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.645923140000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.395912810000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.479261080000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.562609060000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.770724280000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.687410200000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.854072260000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.937420520000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.979256470000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.729246150000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.812594410000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.895942390000000 ] mass: 126.904470 reduced_to: 20supercell: lattice: - [ 8.443600440000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.221800220000000, 7.312372480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 82.204558509999998 ] # c points: - symbol: Cd # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.250012030000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.250012030000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.250012030000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.250012030000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.083321300000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.083321300000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.083321300000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.083321300000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166666670000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166666670000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666670000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666670000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.583345370000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.583345370000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.583345370000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.583345370000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.416654630000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.416654630000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.416654630000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.416654630000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 25 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 26 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 27 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 28 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 33 coordinates: [ 0.333333335000000, 0.166666665000000, 0.916678700000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 34 coordinates: [ 0.833333335000000, 0.166666665000000, 0.916678700000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 35 coordinates: [ 0.333333335000000, 0.666666665000000, 0.916678700000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 36 coordinates: [ 0.833333335000000, 0.666666665000000, 0.916678700000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 37 coordinates: [ 0.333333335000000, 0.166666665000000, 0.749987970000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 38 coordinates: [ 0.833333335000000, 0.166666665000000, 0.749987970000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 39 coordinates: [ 0.333333335000000, 0.666666665000000, 0.749987970000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 40 coordinates: [ 0.833333335000000, 0.666666665000000, 0.749987970000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 41 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 42 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 43 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 44 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 45 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833333330000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 46 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833333330000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 47 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333330000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 48 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833333330000000 ] mass: 112.411000 reduced_to: 13 - symbol: I # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.104057610000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.104057610000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.104057610000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.104057610000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.166666665000000, 0.333333335000000, 0.020743530000000 ] mass: 126.904470 reduced_to: 53 - 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