# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8e50baae-1c41-46e9-8d90-13f09cdb876a/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 Ba(CuO)2 / I4_1/amd (141) / materials id 7374](https://mdr.nims.go.jp/datasets/9968bf34-4d92-4258-a3e1-667cdba8e8b6) ## 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: "I4_1/amd" number: 141 Hall_symbol: "I 4bw 2bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -2.835521330000000, 2.835521330000000, 5.019448745000000 ] # a - [ 2.835521330000000, -2.835521330000000, 5.019448745000000 ] # b - [ 2.835521330000000, 2.835521330000000, -5.019448745000000 ] # c points: - symbol: O # 1 coordinates: [ 0.738854780000000, 0.738854780000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.488854780000000, 0.988854780000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.011145220000000, 0.511145220000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.261145220000000, 0.261145220000000, 0.000000000000000 ] mass: 15.999400 - symbol: Cu # 5 coordinates: [ 0.375000000000000, 0.625000000000000, 0.250000000000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.875000000000000, 0.625000000000000, 0.250000000000000 ] mass: 63.546000 - symbol: Cu # 7 coordinates: [ 0.375000000000000, 0.125000000000000, 0.750000000000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.375000000000000, 0.625000000000000, 0.750000000000000 ] mass: 63.546000 - symbol: Ba # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.176334416782539, 0.099612532252284 ] # a* - [ 0.176334416782539, 0.000000000000000, 0.099612532252284 ] # b* - [ 0.176334416782539, 0.176334416782539, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.671042660000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.671042660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.038897490000000 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.238854780000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.488854780000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.511145220000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.261145220000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.738854780000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.988854780000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.011145220000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.761145220000000 ] mass: 15.999400 reduced_to: 4 - symbol: Cu # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 12 - symbol: Cu # 13 coordinates: [ 0.750000000000000, 0.500000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 14 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 16 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 12 - symbol: Ba # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 18 - symbol: Ba # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 18supercell: lattice: - [ 11.342085320000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.342085320000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.038897490000000 ] # c points: - symbol: O # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.238854780000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.238854780000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.238854780000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.238854780000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.488854780000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.488854780000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.488854780000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.488854780000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.511145220000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.511145220000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.511145220000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.511145220000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.261145220000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.261145220000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.261145220000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.261145220000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.738854780000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.738854780000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.738854780000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.738854780000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.988854780000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.988854780000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.988854780000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.988854780000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 25 coordinates: [ 0.250000000000000, 0.000000000000000, 0.011145220000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 26 coordinates: [ 0.750000000000000, 0.000000000000000, 0.011145220000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 27 coordinates: [ 0.250000000000000, 0.500000000000000, 0.011145220000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.011145220000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.761145220000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.761145220000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.761145220000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.761145220000000 ] mass: 15.999400 reduced_to: 13 - symbol: Cu # 33 coordinates: [ 0.125000000000000, 0.000000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 34 coordinates: [ 0.625000000000000, 0.000000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 35 coordinates: [ 0.125000000000000, 0.500000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 33 - 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symbol: Cu # 45 coordinates: [ 0.000000000000000, 0.375000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 46 coordinates: [ 0.500000000000000, 0.375000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 47 coordinates: [ 0.000000000000000, 0.875000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 48 coordinates: [ 0.500000000000000, 0.875000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 49 coordinates: [ 0.375000000000000, 0.250000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 50 coordinates: [ 0.875000000000000, 0.250000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 51 coordinates: [ 0.375000000000000, 0.750000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 52 coordinates: [ 0.875000000000000, 0.750000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 53 coordinates: [ 0.250000000000000, 0.375000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 37 - 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symbol: Cu # 63 coordinates: [ 0.250000000000000, 0.625000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 64 coordinates: [ 0.750000000000000, 0.625000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 45 - symbol: Ba # 65 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 66 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 67 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 68 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 69 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 70 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 71 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 72 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 77 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 78 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 79 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 80 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 69born_effective_charge:- # 1 (O) - 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