# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/92aa1d3c-501f-4e7f-8e7f-7633b77f730b/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 570448](https://mdr.nims.go.jp/datasets/fa4dcd93-b6a3-4e9a-b0e8-3c5972cc06d3) ## 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: - [ 4.221880540000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110940280000000, 3.656255790000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 89.027919470000001 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.865419850000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.711661110000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.326841180000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.096033180000000 ] mass: 112.411000 - symbol: Cd # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.942288420000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.480815900000000 ] mass: 112.411000 - symbol: Cd # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.788551720000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.634746620000000 ] mass: 112.411000 - symbol: Cd # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.172942580000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.019156570000000 ] mass: 112.411000 - symbol: Cd # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.249878420000000 ] mass: 112.411000 - symbol: Cd # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.557797300000000 ] mass: 112.411000 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.403823620000000 ] mass: 112.411000 - symbol: I # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.653901460000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.230731690000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.153796570000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.692516790000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.961439750000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.730815140000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.192099140000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.807705000000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.461667780000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.499973550000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.345999410000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.576953540000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.038310450000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.269035890000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.307693390000000 ] mass: 126.904470 - symbol: I # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000015700000000 ] mass: 126.904470 - symbol: I # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.615601210000000 ] mass: 126.904470 - symbol: I # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.115188910000000 ] mass: 126.904470 - symbol: I # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.384675820000000 ] mass: 126.904470 - symbol: I # 33 coordinates: [ 0.333333330000000, 0.666666670000000, 0.846277140000000 ] mass: 126.904470 - symbol: I # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.769407870000000 ] mass: 126.904470 - symbol: I # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.884572470000000 ] mass: 126.904470 - symbol: I # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.538650470000000 ] mass: 126.904470 - symbol: I # 37 coordinates: [ 0.666666670000000, 0.333333330000000, 0.422982100000000 ] mass: 126.904470 - symbol: I # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.076888430000000 ] mass: 126.904470 - symbol: I # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.923143940000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.236861273199360, 0.136751920841023, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.273503840386397, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.011232431420988 ] # c*unit_cell: lattice: - [ 4.221880540000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110940280000000, 3.656255790000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 89.027919470000001 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.865419850000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.711661110000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.326841180000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.096033180000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.942288420000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.480815900000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.788551720000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.634746620000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.172942580000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.019156570000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.249878420000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.557797300000000 ] mass: 112.411000 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.403823620000000 ] mass: 112.411000 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.653901460000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.230731690000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.153796570000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.692516790000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.961439750000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.730815140000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.192099140000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.807705000000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.461667780000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.499973550000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.345999410000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.576953540000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.038310450000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.269035890000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.307693390000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000015700000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.615601210000000 ] mass: 126.904470 reduced_to: 30 - symbol: I # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.115188910000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.384675820000000 ] mass: 126.904470 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.333333330000000, 0.666666670000000, 0.846277140000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.769407870000000 ] mass: 126.904470 reduced_to: 34 - symbol: I # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.884572470000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.538650470000000 ] mass: 126.904470 reduced_to: 36 - symbol: I # 37 coordinates: [ 0.666666670000000, 0.333333330000000, 0.422982100000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.076888430000000 ] mass: 126.904470 reduced_to: 38 - symbol: I # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.923143940000000 ] mass: 126.904470 reduced_to: 39supercell: lattice: - [ 4.221880540000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110940280000000, 3.656255790000000, 0.000000000000000 ] # b - 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symbol: Cd # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.172942580000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.019156570000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.249878420000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.557797300000000 ] mass: 112.411000 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.403823620000000 ] mass: 112.411000 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.653901460000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.230731690000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.153796570000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.692516790000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.961439750000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.730815140000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.192099140000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.807705000000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.461667780000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.499973550000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.345999410000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.576953540000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.038310450000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.269035890000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.307693390000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000015700000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.615601210000000 ] mass: 126.904470 reduced_to: 30 - symbol: I # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.115188910000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.384675820000000 ] mass: 126.904470 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.333333330000000, 0.666666670000000, 0.846277140000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.769407870000000 ] mass: 126.904470 reduced_to: 34 - symbol: I # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.884572470000000 ] mass: 126.904470 reduced_to: 35 - 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