# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/74efa755-9522-4616-aa4b-a1a25a21004a/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 CsLaHgSe3 / Cmcm (63) / materials id 11124](https://mdr.nims.go.jp/datasets/3797f3a7-2df8-4477-a909-be0e2d140027) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.194964254999999, -7.860597915000000, 0.000000000000000 ] # a - [ 2.194964254999999, 7.860597915000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.305553700000001 ] # c points: - symbol: Se # 1 coordinates: [ 0.565369980000000, 0.434630020000000, 0.750000000000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.434630020000000, 0.565369980000000, 0.250000000000000 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.125110860000000, 0.874889140000000, 0.051550760000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.125110860000000, 0.874889140000000, 0.448449240000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.874889140000000, 0.125110860000000, 0.551550760000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.874889140000000, 0.125110860000000, 0.948449240000000 ] mass: 78.960000 - symbol: Cs # 7 coordinates: [ 0.754494880000000, 0.245505120000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.245505120000000, 0.754494880000000, 0.750000000000000 ] mass: 132.905452 - symbol: La # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 138.905470 - symbol: La # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 138.905470 - symbol: Hg # 11 coordinates: [ 0.959807050000000, 0.040192950000000, 0.750000000000000 ] mass: 200.590000 - symbol: Hg # 12 coordinates: [ 0.040192950000000, 0.959807050000000, 0.250000000000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ 0.227794142369758, -0.063608392822876, 0.000000000000000 ] # a* - [ 0.227794142369758, 0.063608392822876, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.088452102969534 ] # c*unit_cell: lattice: - [ 4.389928510000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.721195829999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.305553700000001 ] # c points: - symbol: Se # 1 coordinates: [ 0.000000000000000, 0.434630020000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 1 - 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symbol: La # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 18 - symbol: Hg # 21 coordinates: [ 0.000000000000000, 0.040192950000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 22 coordinates: [ 0.500000000000000, 0.459807050000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 22 - symbol: Hg # 23 coordinates: [ 0.500000000000000, 0.540192950000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 24 coordinates: [ 0.000000000000000, 0.959807050000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 22supercell: lattice: - [ 13.169785529999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.721195829999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.611107400000002 ] # c points: - symbol: Se # 1 coordinates: [ 0.000000000000000, 0.434630020000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.333333333333333, 0.434630020000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 1 - 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