# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/07eccd84-3979-4cd8-8d36-954284d23338/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 Ca(AlCl4)2 / I4_1/acd (142) / materials id 570703](https://mdr.nims.go.jp/datasets/17f2c4fc-cd50-4ce9-849a-a511c6738e1a) ## 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: "I4_1/acd" number: 142 Hall_symbol: "I 4bw 2aw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Al # 9 coordinates: [ 0.648236130000000, 0.375000000000000, 0.773236130000000 ] mass: 26.981539 - symbol: Al # 10 coordinates: [ 0.125000000000000, 0.351763870000000, 0.726763870000000 ] mass: 26.981539 - symbol: Al # 11 coordinates: [ 0.625000000000000, 0.398236130000000, 0.273236130000000 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.148236130000000, 0.375000000000000, 0.273236130000000 ] mass: 26.981539 - symbol: Cl # 13 coordinates: [ 0.128406090000000, 0.493308560000000, 0.193752290000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.243308560000000, 0.549556270000000, 0.864902470000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.450443730000000, 0.315346200000000, 0.693752290000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.462758280000000, 0.495447480000000, 0.216181900000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.779265580000000, 0.995447480000000, 0.032689200000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.245447480000000, 0.529265580000000, 0.532689200000000 ] mass: 35.453000 - 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[ 0.000000000000000, 11.387967090000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.523622849999999 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 4 - symbol: Al # 9 coordinates: [ 0.976763870000000, 0.250000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.250000000000000, 0.976763870000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.250000000000000, 0.476763870000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.023236130000000, 0.750000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.750000000000000, 0.023236130000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.476763870000000, 0.250000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 15 coordinates: [ 0.523236130000000, 0.750000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 16 coordinates: [ 0.750000000000000, 0.523236130000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 16 - symbol: Al # 17 coordinates: [ 0.476763870000000, 0.750000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 9 - 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