# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6d8c44b3-4c4d-4b89-8af0-73ac0532ca25/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 Cd(In2I3)2 / P4/mnc (128) / materials id 616218](https://mdr.nims.go.jp/datasets/43ed51f5-cfea-4dc4-9391-8606a5d50e67) ## 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: "P4/mnc" number: 128 Hall_symbol: "-P 4 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.787222470000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.787222470000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.634009890000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 - symbol: In # 3 coordinates: [ 0.860409500000000, 0.639590500000000, 0.750000000000000 ] mass: 114.818000 - symbol: In # 4 coordinates: [ 0.860409500000000, 0.639590500000000, 0.250000000000000 ] mass: 114.818000 - symbol: In # 5 coordinates: [ 0.639590500000000, 0.139590500000000, 0.750000000000000 ] mass: 114.818000 - symbol: In # 6 coordinates: [ 0.639590500000000, 0.139590500000000, 0.250000000000000 ] mass: 114.818000 - symbol: In # 7 coordinates: [ 0.139590500000000, 0.360409500000000, 0.250000000000000 ] mass: 114.818000 - symbol: In # 8 coordinates: [ 0.139590500000000, 0.360409500000000, 0.750000000000000 ] mass: 114.818000 - symbol: In # 9 coordinates: [ 0.360409500000000, 0.860409500000000, 0.250000000000000 ] mass: 114.818000 - symbol: In # 10 coordinates: [ 0.360409500000000, 0.860409500000000, 0.750000000000000 ] mass: 114.818000 - symbol: I # 11 coordinates: [ 0.847700520000000, 0.310182760000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.152299480000000, 0.689817240000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.689817240000000, 0.847700520000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.295672410000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.189817240000000, 0.652299480000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.652299480000000, 0.810182760000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.704327590000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.204327590000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.810182760000000, 0.347700520000000, 0.500000000000000 ] mass: 126.904470 - 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symbol: Cd # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 5 - symbol: In # 9 coordinates: [ 0.430204750000000, 0.319795250000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 10 coordinates: [ 0.930204750000000, 0.319795250000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 11 coordinates: [ 0.430204750000000, 0.819795250000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 12 coordinates: [ 0.930204750000000, 0.819795250000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 13 coordinates: [ 0.430204750000000, 0.319795250000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 14 coordinates: [ 0.930204750000000, 0.319795250000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 13 - 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