# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4ca75d0e-f20b-43ec-8457-62e58fb69c0b/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 KEr2CuSe4 / Cmcm (63) / materials id 16560](https://mdr.nims.go.jp/datasets/14b55eb9-2ed1-413f-b166-31232690aa97) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 4, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ 0.000000000000000, 0.000000000000000, 0.070934056830069 ] # c*unit_cell: lattice: - [ 4.026312630000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.746037260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.097600570000001 ] # c points: - symbol: K # 1 coordinates: [ 0.500000000000000, 0.386589530000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.000000000000000, 0.113410470000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.000000000000000, 0.886589530000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.500000000000000, 0.613410470000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: Cu # 5 coordinates: [ 0.000000000000000, 0.160678880000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.500000000000000, 0.339321120000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 6 - 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symbol: Cu # 17 coordinates: [ 0.000000000000000, 0.160678880000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.250000000000000, 0.160678880000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 19 coordinates: [ 0.500000000000000, 0.160678880000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 20 coordinates: [ 0.750000000000000, 0.160678880000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 21 coordinates: [ 0.125000000000000, 0.339321120000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 22 coordinates: [ 0.375000000000000, 0.339321120000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 23 coordinates: [ 0.625000000000000, 0.339321120000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 24 coordinates: [ 0.875000000000000, 0.339321120000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 25 coordinates: [ 0.125000000000000, 0.660678880000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 17 - 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