# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7444bf38-8630-43e8-8313-32e7a68529fc/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 CuP4Se4I / Cmce (64) / materials id 571015](https://mdr.nims.go.jp/datasets/50a2ad7e-1061-4e3d-ba1f-c2cc0b227926) ## 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: "Cmce" number: 64 Hall_symbol: "-C 2bc 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.319180765000000, -5.931896570000000, 0.000000000000000 ] # a - [ 7.319180765000000, 5.931896570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.323807870000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.903399920000000, 0.903399920000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.596600080000000, 0.596600080000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.403399920000000, 0.403399920000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.096600080000000, 0.096600080000000, 0.500000000000000 ] mass: 63.546000 - symbol: P # 5 coordinates: [ 0.276443580000000, 0.359029900000000, 0.144204960000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.776443580000000, 0.859029900000000, 0.355795040000000 ] mass: 30.973762 - symbol: P # 7 coordinates: [ 0.140970100000000, 0.223556420000000, 0.355795040000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.739168810000000, 0.046318390000000, 0.244087580000000 ] mass: 30.973762 - symbol: P # 9 coordinates: [ 0.859029900000000, 0.776443580000000, 0.644204960000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.046318390000000, 0.739168810000000, 0.755912420000000 ] mass: 30.973762 - symbol: P # 11 coordinates: [ 0.723556420000000, 0.640970100000000, 0.855795040000000 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.359029900000000, 0.276443580000000, 0.855795040000000 ] mass: 30.973762 - symbol: P # 13 coordinates: [ 0.260831190000000, 0.953681610000000, 0.755912420000000 ] mass: 30.973762 - symbol: P # 14 coordinates: [ 0.760831190000000, 0.453681610000000, 0.744087580000000 ] mass: 30.973762 - symbol: P # 15 coordinates: [ 0.640970100000000, 0.723556420000000, 0.144204960000000 ] mass: 30.973762 - symbol: P # 16 coordinates: [ 0.546318390000000, 0.239168810000000, 0.744087580000000 ] mass: 30.973762 - symbol: P # 17 coordinates: [ 0.239168810000000, 0.546318390000000, 0.255912420000000 ] mass: 30.973762 - symbol: P # 18 coordinates: [ 0.953681610000000, 0.260831190000000, 0.244087580000000 ] mass: 30.973762 - 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symbol: Cu # 3 coordinates: [ 0.903399920000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.596600080000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.903399920000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.596600080000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 7 coordinates: [ 0.403399920000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 8 coordinates: [ 0.096600080000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 4 - symbol: P # 9 coordinates: [ 0.817736740000000, 0.541293160000000, 0.144204960000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.317736740000000, 0.541293160000000, 0.355795040000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.682263260000000, 0.541293160000000, 0.355795040000000 ] mass: 30.973762 reduced_to: 11 - 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