# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7efc13c9-5860-441c-84ee-9fc2cceadb8c/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 RbDy2CuSe4 / Cmcm (63) / materials id 16118](https://mdr.nims.go.jp/datasets/0cdd61df-048f-4eb0-9ea6-a97b89aef363) ## 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: "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:- [ 4, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.037274820000000, -7.043261435000000, 0.000000000000000 ] # a - [ 2.037274820000000, 7.043261435000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.203867779999999 ] # c points: - symbol: Cu # 1 coordinates: [ 0.163123190000000, 0.836876810000000, 0.750000000000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.836876810000000, 0.163123190000000, 0.250000000000000 ] mass: 63.546000 - symbol: Se # 3 coordinates: [ 0.429669540000000, 0.570330460000000, 0.250000000000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.570330460000000, 0.429669540000000, 0.750000000000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.738184710000000, 0.261815290000000, 0.109367950000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.261815290000000, 0.738184710000000, 0.890632050000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.738184710000000, 0.261815290000000, 0.390632050000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.261815290000000, 0.738184710000000, 0.609367950000000 ] mass: 78.960000 - symbol: Rb # 11 coordinates: [ 0.889401980000000, 0.110598020000000, 0.750000000000000 ] mass: 85.467800 - symbol: Rb # 12 coordinates: [ 0.110598020000000, 0.889401980000000, 0.250000000000000 ] mass: 85.467800 - symbol: Dy # 13 coordinates: [ 0.366436590000000, 0.633563410000000, 0.063402350000000 ] mass: 162.500000 - symbol: Dy # 14 coordinates: [ 0.633563410000000, 0.366436590000000, 0.936597650000000 ] mass: 162.500000 - symbol: Dy # 15 coordinates: [ 0.366436590000000, 0.633563410000000, 0.436597650000000 ] mass: 162.500000 - symbol: Dy # 16 coordinates: [ 0.633563410000000, 0.366436590000000, 0.563402350000000 ] mass: 162.500000 reciprocal_lattice: # without 2pi - [ 0.245425896934219, -0.070989839666515, 0.000000000000000 ] # a* - [ 0.245425896934219, 0.070989839666515, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.070403358823719 ] # c*unit_cell: lattice: - [ 4.074549640000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.086522870000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.203867779999999 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.836876810000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.500000000000000, 0.663123190000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.500000000000000, 0.336876810000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.000000000000000, 0.163123190000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 2 - symbol: Se # 5 coordinates: [ 0.000000000000000, 0.570330460000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.500000000000000, 0.929669540000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.500000000000000, 0.761815290000000, 0.109367950000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.000000000000000, 0.738184710000000, 0.890632050000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.500000000000000, 0.761815290000000, 0.390632050000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.000000000000000, 0.738184710000000, 0.609367950000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.500000000000000, 0.070330460000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 14 coordinates: [ 0.000000000000000, 0.429669540000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 15 coordinates: [ 0.000000000000000, 0.261815290000000, 0.109367950000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 16 coordinates: [ 0.500000000000000, 0.238184710000000, 0.890632050000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 19 coordinates: [ 0.000000000000000, 0.261815290000000, 0.390632050000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 20 coordinates: [ 0.500000000000000, 0.238184710000000, 0.609367950000000 ] mass: 78.960000 reduced_to: 12 - symbol: Rb # 21 coordinates: [ 0.500000000000000, 0.610598020000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 22 coordinates: [ 0.000000000000000, 0.889401980000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 22 - symbol: Rb # 23 coordinates: [ 0.000000000000000, 0.110598020000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 24 coordinates: [ 0.500000000000000, 0.389401980000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 22 - symbol: Dy # 25 coordinates: [ 0.000000000000000, 0.633563410000000, 0.063402350000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 26 coordinates: [ 0.500000000000000, 0.866436590000000, 0.936597650000000 ] mass: 162.500000 reduced_to: 26 - symbol: Dy # 27 coordinates: [ 0.000000000000000, 0.633563410000000, 0.436597650000000 ] mass: 162.500000 reduced_to: 27 - symbol: Dy # 28 coordinates: [ 0.500000000000000, 0.866436590000000, 0.563402350000000 ] mass: 162.500000 reduced_to: 28 - symbol: Dy # 29 coordinates: [ 0.500000000000000, 0.133563410000000, 0.063402350000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 30 coordinates: [ 0.000000000000000, 0.366436590000000, 0.936597650000000 ] mass: 162.500000 reduced_to: 26 - symbol: Dy # 31 coordinates: [ 0.500000000000000, 0.133563410000000, 0.436597650000000 ] mass: 162.500000 reduced_to: 27 - symbol: Dy # 32 coordinates: [ 0.000000000000000, 0.366436590000000, 0.563402350000000 ] mass: 162.500000 reduced_to: 28supercell: lattice: - [ 16.298198559999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.086522870000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.203867779999999 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.836876810000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.250000000000000, 0.836876810000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.500000000000000, 0.836876810000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.750000000000000, 0.836876810000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.125000000000000, 0.663123190000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.375000000000000, 0.663123190000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 7 coordinates: [ 0.625000000000000, 0.663123190000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 8 coordinates: [ 0.875000000000000, 0.663123190000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 9 coordinates: [ 0.125000000000000, 0.336876810000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 10 coordinates: [ 0.375000000000000, 0.336876810000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 11 coordinates: [ 0.625000000000000, 0.336876810000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 12 coordinates: [ 0.875000000000000, 0.336876810000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.163123190000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 14 coordinates: [ 0.250000000000000, 0.163123190000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 15 coordinates: [ 0.500000000000000, 0.163123190000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 16 coordinates: [ 0.750000000000000, 0.163123190000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Se # 17 coordinates: [ 0.000000000000000, 0.570330460000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.250000000000000, 0.570330460000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.500000000000000, 0.570330460000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 20 coordinates: [ 0.750000000000000, 0.570330460000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 21 coordinates: [ 0.125000000000000, 0.929669540000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.375000000000000, 0.929669540000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.625000000000000, 0.929669540000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 24 coordinates: [ 0.875000000000000, 0.929669540000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 25 coordinates: [ 0.125000000000000, 0.761815290000000, 0.109367950000000 ] mass: 78.960000 reduced_to: 25 - 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