# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/93b65698-46a0-4f99-95a5-6a900d5d8051/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 RbSm2CuSe4 / Cmcm (63) / materials id 16116](https://mdr.nims.go.jp/datasets/7fa49a11-b4e5-4575-ab2f-f7959f89e6e8) ## 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: - [ 2.069028835000000, -7.159872495000000, 0.000000000000000 ] # a - [ 2.069028835000000, 7.159872495000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.369762079999999 ] # c points: - symbol: Cu # 1 coordinates: [ 0.161942440000000, 0.838057560000000, 0.250000000000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.838057560000000, 0.161942440000000, 0.750000000000000 ] mass: 63.546000 - symbol: Se # 3 coordinates: [ 0.429268820000000, 0.570731180000000, 0.750000000000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.570731180000000, 0.429268820000000, 0.250000000000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.737601440000000, 0.262398560000000, 0.612434500000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.262398560000000, 0.737601440000000, 0.387565500000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.737601440000000, 0.262398560000000, 0.887565500000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.262398560000000, 0.737601440000000, 0.112434500000000 ] mass: 78.960000 - symbol: Rb # 11 coordinates: [ 0.891179420000000, 0.108820580000000, 0.250000000000000 ] mass: 85.467800 - symbol: Rb # 12 coordinates: [ 0.108820580000000, 0.891179420000000, 0.750000000000000 ] mass: 85.467800 - symbol: Sm # 13 coordinates: [ 0.365824680000000, 0.634175320000000, 0.562613870000000 ] mass: 150.360000 - symbol: Sm # 14 coordinates: [ 0.634175320000000, 0.365824680000000, 0.437386130000000 ] mass: 150.360000 - symbol: Sm # 15 coordinates: [ 0.365824680000000, 0.634175320000000, 0.937386130000000 ] mass: 150.360000 - symbol: Sm # 16 coordinates: [ 0.634175320000000, 0.365824680000000, 0.062613870000000 ] mass: 150.360000 reciprocal_lattice: # without 2pi - [ 0.241659271027028, -0.069833645829471, 0.000000000000000 ] # a* - [ 0.241659271027028, 0.069833645829471, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.069590574599131 ] # c*unit_cell: lattice: - [ 4.138057670000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.319744990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.369762079999999 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.838057560000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.500000000000000, 0.661942440000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.500000000000000, 0.338057560000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.000000000000000, 0.161942440000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 2 - symbol: Se # 5 coordinates: [ 0.000000000000000, 0.570731180000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.500000000000000, 0.929268820000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.500000000000000, 0.762398560000000, 0.612434500000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.000000000000000, 0.737601440000000, 0.387565500000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.500000000000000, 0.762398560000000, 0.887565500000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.000000000000000, 0.737601440000000, 0.112434500000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.500000000000000, 0.070731180000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 14 coordinates: [ 0.000000000000000, 0.429268820000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 15 coordinates: [ 0.000000000000000, 0.262398560000000, 0.612434500000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 16 coordinates: [ 0.500000000000000, 0.237601440000000, 0.387565500000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 19 coordinates: [ 0.000000000000000, 0.262398560000000, 0.887565500000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 20 coordinates: [ 0.500000000000000, 0.237601440000000, 0.112434500000000 ] mass: 78.960000 reduced_to: 12 - symbol: Rb # 21 coordinates: [ 0.500000000000000, 0.608820580000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 22 coordinates: [ 0.000000000000000, 0.891179420000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 22 - symbol: Rb # 23 coordinates: [ 0.000000000000000, 0.108820580000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 24 coordinates: [ 0.500000000000000, 0.391179420000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 22 - symbol: Sm # 25 coordinates: [ 0.000000000000000, 0.634175320000000, 0.562613870000000 ] mass: 150.360000 reduced_to: 25 - symbol: Sm # 26 coordinates: [ 0.500000000000000, 0.865824680000000, 0.437386130000000 ] mass: 150.360000 reduced_to: 26 - symbol: Sm # 27 coordinates: [ 0.000000000000000, 0.634175320000000, 0.937386130000000 ] mass: 150.360000 reduced_to: 27 - symbol: Sm # 28 coordinates: [ 0.500000000000000, 0.865824680000000, 0.062613870000000 ] mass: 150.360000 reduced_to: 28 - symbol: Sm # 29 coordinates: [ 0.500000000000000, 0.134175320000000, 0.562613870000000 ] mass: 150.360000 reduced_to: 25 - symbol: Sm # 30 coordinates: [ 0.000000000000000, 0.365824680000000, 0.437386130000000 ] mass: 150.360000 reduced_to: 26 - symbol: Sm # 31 coordinates: [ 0.500000000000000, 0.134175320000000, 0.937386130000000 ] mass: 150.360000 reduced_to: 27 - symbol: Sm # 32 coordinates: [ 0.000000000000000, 0.365824680000000, 0.062613870000000 ] mass: 150.360000 reduced_to: 28supercell: lattice: - [ 16.552230680000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.319744990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.369762079999999 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.838057560000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.250000000000000, 0.838057560000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.500000000000000, 0.838057560000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.750000000000000, 0.838057560000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.125000000000000, 0.661942440000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.375000000000000, 0.661942440000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 7 coordinates: [ 0.625000000000000, 0.661942440000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 8 coordinates: [ 0.875000000000000, 0.661942440000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 9 coordinates: [ 0.125000000000000, 0.338057560000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 10 coordinates: [ 0.375000000000000, 0.338057560000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 11 coordinates: [ 0.625000000000000, 0.338057560000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 12 coordinates: [ 0.875000000000000, 0.338057560000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.161942440000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 14 coordinates: [ 0.250000000000000, 0.161942440000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 15 coordinates: [ 0.500000000000000, 0.161942440000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 16 coordinates: [ 0.750000000000000, 0.161942440000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Se # 17 coordinates: [ 0.000000000000000, 0.570731180000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.250000000000000, 0.570731180000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.500000000000000, 0.570731180000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 20 coordinates: [ 0.750000000000000, 0.570731180000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 21 coordinates: [ 0.125000000000000, 0.929268820000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.375000000000000, 0.929268820000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.625000000000000, 0.929268820000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 24 coordinates: [ 0.875000000000000, 0.929268820000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 25 coordinates: [ 0.125000000000000, 0.762398560000000, 0.612434500000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.375000000000000, 0.762398560000000, 0.612434500000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.625000000000000, 0.762398560000000, 0.612434500000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.875000000000000, 0.762398560000000, 0.612434500000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.000000000000000, 0.737601440000000, 0.387565500000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.250000000000000, 0.737601440000000, 0.387565500000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.500000000000000, 0.737601440000000, 0.387565500000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 32 coordinates: [ 0.750000000000000, 0.737601440000000, 0.387565500000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 33 coordinates: [ 0.125000000000000, 0.500000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.375000000000000, 0.500000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 33 - 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