# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c66a88dc-f624-4353-be2e-36cdb7e74bf2/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 Cs2PdSe8 / I4_1/acd (142) / materials id 31285](https://mdr.nims.go.jp/datasets/5f36e9e5-ce63-435c-a544-b69d5d12facb) ## 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: "I4_1/acd" number: 142 Hall_symbol: "I 4bw 2aw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Cs # 39 coordinates: [ 0.887942080000000, 0.612057920000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 40 coordinates: [ 0.362057920000000, 0.362057920000000, 0.224115840000000 ] mass: 132.905452 - symbol: Cs # 41 coordinates: [ 0.387942080000000, 0.887942080000000, 0.275884160000000 ] mass: 132.905452 - symbol: Cs # 42 coordinates: [ 0.862057920000000, 0.637942080000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 43 coordinates: [ 0.637942080000000, 0.862057920000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 44 coordinates: [ 0.612057920000000, 0.112057920000000, 0.724115840000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.067234995115714, 0.077576010573225 ] # a* - [ 0.067234995115714, 0.000000000000000, 0.077576010573225 ] # b* - [ 0.067234995115714, 0.067234995115714, 0.000000000000000 ] # c*unit_cell: lattice: - [ 14.873207000000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.873207000000001, 0.000000000000000 ] # b - 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symbol: Pd # 72 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 68 - symbol: Cs # 73 coordinates: [ 0.887942080000000, 0.887942080000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 74 coordinates: [ 0.387942080000000, 0.112057920000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 74 - symbol: Cs # 75 coordinates: [ 0.612057920000000, 0.887942080000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 75 - symbol: Cs # 76 coordinates: [ 0.112057920000000, 0.112057920000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 76 - symbol: Cs # 77 coordinates: [ 0.387942080000000, 0.887942080000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 77 - symbol: Cs # 78 coordinates: [ 0.887942080000000, 0.112057920000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 78 - symbol: Cs # 79 coordinates: [ 0.112057920000000, 0.887942080000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 79 - symbol: Cs # 80 coordinates: [ 0.612057920000000, 0.112057920000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 80 - 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