# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/17bfaf73-a540-4a2a-8d0d-4e5fabf2a4bc/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 Cs4P2Se9 / C2/c (15) / materials id 569193](https://mdr.nims.go.jp/datasets/1381a701-5d04-4167-9902-425a7b0ef5f5) ## 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, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.021634265000000, -5.253111725000000, 0.021249415000000 ] # a - [ 5.021634265000000, 5.253111725000000, 0.021249415000000 ] # b - [ -1.219784740000000, 0.000000000000000, 19.549609669999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.782342880000000, 0.287844740000000, 0.473590070000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.217657120000000, 0.712155260000000, 0.526409930000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.712155260000000, 0.217657120000000, 0.026409930000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.238029160000000, 0.440174740000000, 0.173925640000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.559825260000000, 0.761970840000000, 0.326074360000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.440174740000000, 0.238029160000000, 0.673925640000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.287844740000000, 0.782342880000000, 0.973590070000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.761970840000000, 0.559825260000000, 0.826074360000000 ] mass: 132.905452 - symbol: P # 9 coordinates: [ 0.252339560000000, 0.272529080000000, 0.376674250000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.727470920000000, 0.747660440000000, 0.123325750000000 ] mass: 30.973762 - symbol: P # 11 coordinates: [ 0.272529080000000, 0.252339560000000, 0.876674250000000 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.747660440000000, 0.727470920000000, 0.623325750000000 ] mass: 30.973762 - symbol: Se # 13 coordinates: [ 0.480348120000000, 0.893080140000000, 0.145208530000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.519651880000000, 0.106919860000000, 0.854791470000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.253344650000000, 0.497496190000000, 0.817359150000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.893080140000000, 0.480348120000000, 0.645208530000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.497496190000000, 0.253344650000000, 0.317359150000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.106919860000000, 0.519651880000000, 0.354791470000000 ] mass: 78.960000 - 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