# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0cd0fabc-ae3d-4b65-a442-c4966a43dc6f/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 Cs2NaAsCl6 / Fm-3m (225) / materials id 989608](https://mdr.nims.go.jp/datasets/b4dca050-82d3-4048-85c4-beaeb9962abd) ## 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: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 5.221301795000000, 5.221301795000000 ] # a - [ 5.221301795000000, 0.000000000000000, 5.221301795000000 ] # b - [ 5.221301795000000, 5.221301795000000, 0.000000000000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: As # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 74.921600 - symbol: Cl # 5 coordinates: [ 0.237823880000000, 0.762176120000000, 0.762176120000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.237823880000000, 0.237823880000000, 0.762176120000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.762176120000000, 0.762176120000000, 0.237823880000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.237823880000000, 0.762176120000000, 0.237823880000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.762176120000000, 0.237823880000000, 0.762176120000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.762176120000000, 0.237823880000000, 0.237823880000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ -0.095761559019402, 0.095761559019402, 0.095761559019402 ] # a* - [ 0.095761559019402, -0.095761559019402, 0.095761559019402 ] # b* - [ 0.095761559019402, 0.095761559019402, -0.095761559019402 ] # c*unit_cell: lattice: - [ 10.442603589999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.442603589999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.442603589999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - 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