# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8f3ac146-0119-43ab-9fa0-be0d2b210a87/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 Ta4Cu2O11 / C2/c (15) / materials id 676563](https://mdr.nims.go.jp/datasets/af0acd49-64fd-4135-a9b8-280903ecb3d1) ## 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Cu # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: O # 13 coordinates: [ 0.421200160000000, 0.891022160000000, 0.720932380000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.235076400000000, 0.513028260000000, 0.249071860000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.987034200000000, 0.012965800000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.244877660000000, 0.224348560000000, 0.901013610000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.758604730000000, 0.925418030000000, 0.909995080000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.450716000000000, 0.711536060000000, 0.907490830000000 ] mass: 15.999400 - 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symbol: Ta # 2 coordinates: [ 0.250000000000000, 0.875000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 3 coordinates: [ 0.183074320000000, 0.026252600000000, 0.751096030000000 ] mass: 180.947880 reduced_to: 3 - symbol: Ta # 4 coordinates: [ 0.183074320000000, 0.526252600000000, 0.751096030000000 ] mass: 180.947880 reduced_to: 3 - symbol: Ta # 5 coordinates: [ 0.316925680000000, 0.276252600000000, 0.748903970000000 ] mass: 180.947880 reduced_to: 5 - symbol: Ta # 6 coordinates: [ 0.316925680000000, 0.776252600000000, 0.748903970000000 ] mass: 180.947880 reduced_to: 5 - symbol: Ta # 7 coordinates: [ 0.500000000000000, 0.049156730000000, 0.750000000000000 ] mass: 180.947880 reduced_to: 7 - symbol: Ta # 8 coordinates: [ 0.500000000000000, 0.549156730000000, 0.750000000000000 ] mass: 180.947880 reduced_to: 7 - symbol: Ta # 9 coordinates: [ 0.250000000000000, 0.125000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 10 coordinates: [ 0.250000000000000, 0.625000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 11 coordinates: [ 0.000000000000000, 0.200843270000000, 0.250000000000000 ] mass: 180.947880 reduced_to: 11 - symbol: Ta # 12 coordinates: [ 0.000000000000000, 0.700843270000000, 0.250000000000000 ] mass: 180.947880 reduced_to: 11 - symbol: Ta # 13 coordinates: [ 0.183074320000000, 0.473747400000000, 0.251096030000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 14 coordinates: [ 0.183074320000000, 0.973747400000000, 0.251096030000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 15 coordinates: [ 0.316925680000000, 0.223747400000000, 0.248903970000000 ] mass: 180.947880 reduced_to: 15 - symbol: Ta # 16 coordinates: [ 0.316925680000000, 0.723747400000000, 0.248903970000000 ] mass: 180.947880 reduced_to: 15 - symbol: Ta # 17 coordinates: [ 0.750000000000000, 0.125000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 18 coordinates: [ 0.750000000000000, 0.625000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 19 coordinates: [ 0.683074320000000, 0.276252600000000, 0.751096030000000 ] mass: 180.947880 reduced_to: 3 - symbol: Ta # 20 coordinates: [ 0.683074320000000, 0.776252600000000, 0.751096030000000 ] mass: 180.947880 reduced_to: 3 - symbol: Ta # 21 coordinates: [ 0.816925680000000, 0.026252600000000, 0.748903970000000 ] mass: 180.947880 reduced_to: 5 - symbol: Ta # 22 coordinates: [ 0.816925680000000, 0.526252600000000, 0.748903970000000 ] mass: 180.947880 reduced_to: 5 - symbol: Ta # 23 coordinates: [ 0.000000000000000, 0.299156730000000, 0.750000000000000 ] mass: 180.947880 reduced_to: 7 - symbol: Ta # 24 coordinates: [ 0.000000000000000, 0.799156730000000, 0.750000000000000 ] mass: 180.947880 reduced_to: 7 - symbol: Ta # 25 coordinates: [ 0.750000000000000, 0.375000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 26 coordinates: [ 0.750000000000000, 0.875000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 27 coordinates: [ 0.500000000000000, 0.450843270000000, 0.250000000000000 ] mass: 180.947880 reduced_to: 11 - symbol: Ta # 28 coordinates: [ 0.500000000000000, 0.950843270000000, 0.250000000000000 ] mass: 180.947880 reduced_to: 11 - symbol: Ta # 29 coordinates: [ 0.683074320000000, 0.223747400000000, 0.251096030000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 30 coordinates: [ 0.683074320000000, 0.723747400000000, 0.251096030000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 31 coordinates: [ 0.816925680000000, 0.473747400000000, 0.248903970000000 ] mass: 180.947880 reduced_to: 15 - symbol: Ta # 32 coordinates: [ 0.816925680000000, 0.973747400000000, 0.248903970000000 ] mass: 180.947880 reduced_to: 15 - symbol: Cu # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 35 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 35 - symbol: Cu # 36 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 35 - symbol: Cu # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 39 - symbol: Cu # 40 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 39 - symbol: Cu # 41 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 42 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 43 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 35 - symbol: Cu # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 35 - symbol: Cu # 45 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 46 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 37 - 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