# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/42c61804-aa01-49d9-b9cd-ee5f40c96170/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 CsSbCl6 / C2/c (15) / materials id 567583](https://mdr.nims.go.jp/datasets/7f0039a1-cb8c-4519-bb0d-6a8e52882bb4) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.107127465000000, -3.267502140000000, -0.001810450000000 ] # a - [ 6.107127465000000, 3.267502140000000, -0.001810450000000 ] # b - [ -2.698863820000000, 0.000000000000000, 12.074853400000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.882421070000000, 0.117578930000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.117578930000000, 0.882421070000000, 0.250000000000000 ] mass: 132.905452 - symbol: Sb # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 - symbol: Sb # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 - symbol: Cl # 5 coordinates: [ 0.297468770000000, 0.550544650000000, 0.610080940000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.550544650000000, 0.297468770000000, 0.110080940000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.368910600000000, 0.206902720000000, 0.840169710000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.702531230000000, 0.449455350000000, 0.389919060000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.206902720000000, 0.368910600000000, 0.340169710000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.631089400000000, 0.793097280000000, 0.159830290000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.894535970000000, 0.795443630000000, 0.958146150000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.795443630000000, 0.894535970000000, 0.458146150000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.105464030000000, 0.204556370000000, 0.041853850000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.793097280000000, 0.631089400000000, 0.659830290000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.204556370000000, 0.105464030000000, 0.541853850000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.449455350000000, 0.702531230000000, 0.889919060000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.081876976508060, -0.153022087997776, 0.018300413451694 ] # a* - [ 0.081876976508060, 0.153022087997776, 0.018300413451694 ] # b* - [ 0.000024552541916, 0.000000000000000, 0.082822228215795 ] # c*unit_cell: lattice: - [ 12.214254929999999, 0.000000000000000, -0.003620900000000 ] # a - [ 0.000000000000000, 6.535004280000000, 0.000000000000000 ] # b - [ -2.698863820000000, 0.000000000000000, 12.074853400000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.117578930000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.882421070000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.500000000000000, 0.617578930000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.382421070000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Sb # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 6 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 6 - 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