# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fa0da218-4945-4c93-9706-24eaf7c2d61e/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 571568](https://mdr.nims.go.jp/datasets/42245585-acd2-464d-aa6e-7ad79db73044) ## 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.221903260000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110951630000000, 3.656275480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 54.784764099999997 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.781245330000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.406247930000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.906332890000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.031291050000000 ] mass: 112.411000 - symbol: Cd # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.531184740000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.156256250000000 ] mass: 112.411000 - symbol: Cd # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.656157320000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.281251390000000 ] mass: 112.411000 - symbol: I # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.812371760000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.562312270000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.125141120000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250137330000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.062417500000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.437373260000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.625039310000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.187383600000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.875222020000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750130280000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.312379370000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.937457490000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.375132470000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000179070000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.687283930000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500072300000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.236859998540090, 0.136751183748332, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.273502367496664, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.018253250085638 ] # c*unit_cell: lattice: - [ 4.221903260000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110951630000000, 3.656275480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 54.784764099999997 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.781245330000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.406247930000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.906332890000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.031291050000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.531184740000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.156256250000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.656157320000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.281251390000000 ] mass: 112.411000 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.812371760000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.562312270000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.125141120000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250137330000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.062417500000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.437373260000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.625039310000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.187383600000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.875222020000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750130280000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.312379370000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.937457490000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.375132470000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000179070000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.687283930000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500072300000000 ] mass: 126.904470 reduced_to: 24supercell: lattice: - [ 8.443806520000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.221903260000000, 7.312550960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 54.784764099999997 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.781245330000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.781245330000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.781245330000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.781245330000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.406247930000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.406247930000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.406247930000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.406247930000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.906332890000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.906332890000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.906332890000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.906332890000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.031291050000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.031291050000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.031291050000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.031291050000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.531184740000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.531184740000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.531184740000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.531184740000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.156256250000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.156256250000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.156256250000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.156256250000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.656157320000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.656157320000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.656157320000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.656157320000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 29 coordinates: [ 0.333333335000000, 0.166666665000000, 0.281251390000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 30 coordinates: [ 0.833333335000000, 0.166666665000000, 0.281251390000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 31 coordinates: [ 0.333333335000000, 0.666666665000000, 0.281251390000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 32 coordinates: [ 0.833333335000000, 0.666666665000000, 0.281251390000000 ] mass: 112.411000 reduced_to: 29 - symbol: I # 33 coordinates: [ 0.166666665000000, 0.333333335000000, 0.812371760000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.666666665000000, 0.333333335000000, 0.812371760000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.166666665000000, 0.833333335000000, 0.812371760000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.666666665000000, 0.833333335000000, 0.812371760000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.166666665000000, 0.333333335000000, 0.562312270000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.666666665000000, 0.333333335000000, 0.562312270000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.166666665000000, 0.833333335000000, 0.562312270000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.666666665000000, 0.833333335000000, 0.562312270000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.333333335000000, 0.166666665000000, 0.125141120000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.833333335000000, 0.166666665000000, 0.125141120000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.333333335000000, 0.666666665000000, 0.125141120000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 44 coordinates: [ 0.833333335000000, 0.666666665000000, 0.125141120000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250137330000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250137330000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250137330000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250137330000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.166666665000000, 0.333333335000000, 0.062417500000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.666666665000000, 0.333333335000000, 0.062417500000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.166666665000000, 0.833333335000000, 0.062417500000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.666666665000000, 0.833333335000000, 0.062417500000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.166666665000000, 0.333333335000000, 0.437373260000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.666666665000000, 0.333333335000000, 0.437373260000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.166666665000000, 0.833333335000000, 0.437373260000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.666666665000000, 0.833333335000000, 0.437373260000000 ] mass: 126.904470 reduced_to: 53 - 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symbol: I # 66 coordinates: [ 0.833333335000000, 0.166666665000000, 0.875222020000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.333333335000000, 0.666666665000000, 0.875222020000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.833333335000000, 0.666666665000000, 0.875222020000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.333333335000000, 0.166666665000000, 0.750130280000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.833333335000000, 0.166666665000000, 0.750130280000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 71 coordinates: [ 0.333333335000000, 0.666666665000000, 0.750130280000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 72 coordinates: [ 0.833333335000000, 0.666666665000000, 0.750130280000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 73 coordinates: [ 0.166666665000000, 0.333333335000000, 0.312379370000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.666666665000000, 0.333333335000000, 0.312379370000000 ] mass: 126.904470 reduced_to: 73 - 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