# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/0acdcb03-973f-45f8-b42a-0c8a5956c556/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 [First-principles lattice thermal conductivity calculation for Cu2O / Pn-3m (224) / materials id 361](https://mdr.nims.go.jp/datasets/d06a4170-e0fb-404d-8bd5-07f26e960cbd) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pn-3m" number: 224 Hall_symbol: "P 4n 2 3 -1n"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.213199699999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.213199699999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.213199699999999 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: Cu # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 - symbol: Cu # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reciprocal_lattice: # without 2pi - [ 0.237349300105571, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.237349300105571, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.237349300105571 ] # c*unit_cell: lattice: - [ 4.213199699999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.213199699999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.213199699999999 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 6supercell: lattice: - [ 8.426399399999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.426399399999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.426399399999998 ] # c points: - symbol: O # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: Cu # 17 coordinates: [ 0.125000000000000, 0.125000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.625000000000000, 0.125000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 19 coordinates: [ 0.125000000000000, 0.625000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 20 coordinates: [ 0.625000000000000, 0.625000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 21 coordinates: [ 0.125000000000000, 0.125000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 22 coordinates: [ 0.625000000000000, 0.125000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 23 coordinates: [ 0.125000000000000, 0.625000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 24 coordinates: [ 0.625000000000000, 0.625000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 25 coordinates: [ 0.375000000000000, 0.125000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.875000000000000, 0.125000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.375000000000000, 0.625000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 28 coordinates: [ 0.875000000000000, 0.625000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 29 coordinates: [ 0.375000000000000, 0.125000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 30 coordinates: [ 0.875000000000000, 0.125000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 31 coordinates: [ 0.375000000000000, 0.625000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 32 coordinates: [ 0.875000000000000, 0.625000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 33 coordinates: [ 0.125000000000000, 0.375000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 34 coordinates: [ 0.625000000000000, 0.375000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 35 coordinates: [ 0.125000000000000, 0.875000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 36 coordinates: [ 0.625000000000000, 0.875000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 37 coordinates: [ 0.125000000000000, 0.375000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 38 coordinates: [ 0.625000000000000, 0.375000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 39 coordinates: [ 0.125000000000000, 0.875000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 40 coordinates: [ 0.625000000000000, 0.875000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 41 coordinates: [ 0.375000000000000, 0.375000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 42 coordinates: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 43 coordinates: [ 0.375000000000000, 0.875000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 44 coordinates: [ 0.875000000000000, 0.875000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 45 coordinates: [ 0.375000000000000, 0.375000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 46 coordinates: [ 0.875000000000000, 0.375000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 47 coordinates: [ 0.375000000000000, 0.875000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 48 coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 41nac: born_effective_charge: - # 1 (O) - [ -1.864663280000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.864663280000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.864663280000001 ] - # 2 (O) - [ -1.864663280000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.864663280000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.864663280000001 ] - # 3 (Cu) - [ 0.932331640000000, 0.399564770000000, -0.399564770000000 ] - [ 0.399564770000000, 0.932331640000000, -0.399564770000000 ] - [ -0.399564770000000, -0.399564770000000, 0.932331640000000 ] - # 4 (Cu) - [ 0.932331640000000, -0.399564770000000, -0.399564770000000 ] - [ -0.399564770000000, 0.932331640000000, 0.399564770000000 ] - [ -0.399564770000000, 0.399564770000000, 0.932331640000000 ] - # 5 (Cu) - [ 0.932331640000000, -0.399564770000000, 0.399564770000000 ] - [ -0.399564770000000, 0.932331640000000, -0.399564770000000 ] - [ 0.399564770000000, -0.399564770000000, 0.932331640000000 ] - # 6 (Cu) - [ 0.932331640000000, 0.399564770000000, 0.399564770000000 ] - [ 0.399564770000000, 0.932331640000000, 0.399564770000000 ] - [ 0.399564770000000, 0.399564770000000, 0.932331640000000 ] dielectric_constant: - [ 11.907885630000008, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 11.907885630000008, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 11.907885630000008 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - 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