# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fc51811c-0ea6-4136-950d-e602398b7441/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 CuBr / P6_3/mmc (194) / materials id 23227](https://mdr.nims.go.jp/datasets/5d946b4e-958b-443f-968b-9f7607e6a6f7) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.073716340000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.036858160000000, 3.527941840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.714600080000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 - symbol: Br # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.245476100086046, 0.141725691698262, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.283451384788135, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.174990373079615 ] # c*unit_cell: lattice: - [ 4.073716340000000, 0.000000000000000, -0.000000000000000 ] # a - [ -2.036858160000000, 3.527941840000000, 0.000000000000000 ] # b - [ 0.000000000000000, -0.000000000000000, 5.714600080000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 4supercell: lattice: - [ 16.294865359999999, 0.000000000000000, 0.000000000000000 ] # a - [ -8.147432640000000, 14.111767360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.429200160000001 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 1 - 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