# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4e8fbf7e-53c7-4cc5-85e1-3edd758df73d/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 Cu2O / Pn-3m (224) / materials id 361](https://mdr.nims.go.jp/datasets/68971256-6919-4e62-96cd-8c806ce3f528) ## 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: "Pn-3m" number: 224 Hall_symbol: "P 4n 2 3 -1n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.213029840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.213029840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.213029840000000 ] # 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 - [ 0.237358869501859, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.237358869501859, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.237358869501859 ] # c*unit_cell: lattice: - [ 4.213029840000000, 0.000000000000000, -0.000000000000000 ] # a - [ 0.000000000000000, 4.213029840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.213029840000000 ] # 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: - [ 8.426059680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.426059680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.426059680000000 ] # 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: 41born_effective_charge:- # 1 (O) - [ -1.865050120000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.865050120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.865050120000000 ]- # 2 (O) - [ -1.865050120000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.865050120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.865050120000000 ]- # 3 (Cu) - [ 0.932525060000000, 0.399508630000000, -0.399508630000000 ] - [ 0.399508630000000, 0.932525060000000, -0.399508630000000 ] - [ -0.399508630000000, -0.399508630000000, 0.932525060000000 ]- # 4 (Cu) - [ 0.932525060000000, -0.399508630000000, -0.399508630000000 ] - [ -0.399508630000000, 0.932525060000000, 0.399508630000000 ] - [ -0.399508630000000, 0.399508630000000, 0.932525060000000 ]- # 5 (Cu) - [ 0.932525060000000, -0.399508630000000, 0.399508630000000 ] - [ -0.399508630000000, 0.932525060000000, -0.399508630000000 ] - [ 0.399508630000000, -0.399508630000000, 0.932525060000000 ]- # 6 (Cu) - [ 0.932525060000000, 0.399508630000000, 0.399508630000000 ] - [ 0.399508630000000, 0.932525060000000, 0.399508630000000 ] - [ 0.399508630000000, 0.399508630000000, 0.932525060000000 ]dielectric_constant: - [ 11.913185850000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 11.913185850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 11.913185850000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1880097100000000, -0.0000000000000000, -0.0000000000000000 ] - [ 0.0001549100000000, -0.0000000000000000, -0.0000000000000000 ] - [ -0.0002379900000000, -0.0000000000000000, -0.0000000000000000 ] - [ 0.0004837400000000, -0.0000000000000000, -0.0000000000000000 ] - [ -0.0002379900000000, -0.0000000000000000, -0.0000000000000000 ] - [ 0.0004837400000000, -0.0000000000000000, -0.0000000000000000 ] - [ -0.0008213200000000, -0.0000000000000000, -0.0000000000000000 ] - [ 0.0002022500000000, -0.0000000000000000, -0.0000000000000000 ] - [ -0.0001448300000000, -0.0000822700000000, -0.0000822700000000 ] - [ -0.0030108100000000, -0.0013080100000000, -0.0013080100000000 ] - [ -0.0030098500000000, -0.0011848200000000, 0.0011848200000000 ] - [ -0.0001356700000000, -0.0000700700000000, 0.0000700700000000 ] - [ -0.0030098500000000, 0.0011848200000000, -0.0011848200000000 ] - [ -0.0001356700000000, 0.0000700700000000, -0.0000700700000000 ] - [ -0.0001448300000000, 0.0000822700000000, 0.0000822700000000 ] - [ -0.0030108100000000, 0.0013080100000000, 0.0013080100000000 ] - 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[ -0.0001680800000000, -0.0000286100000000, -0.0000286100000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0483241800000000, 0.0437485300000000, -0.0437485300000000 ] - [ 0.0028318200000000, -0.0005888900000000, 0.0005888900000000 ] - [ -0.0001829400000000, -0.0015873500000000, -0.0005507800000000 ] - [ -0.0002751700000000, 0.0000561300000000, 0.0001896600000000 ] - [ -0.0001829400000000, 0.0005507800000000, 0.0015873500000000 ] - [ -0.0002751700000000, -0.0001896600000000, -0.0000561300000000 ] - [ 0.0005808100000000, 0.0000167300000000, -0.0000167300000000 ] - [ -0.0001769600000000, -0.0000376700000000, 0.0000376700000000 ] - [ -0.0001805000000000, 0.0005648600000000, 0.0015922300000000 ] - [ -0.0002682500000000, -0.0001903100000000, -0.0000626600000000 ] - [ 0.0005755300000000, 0.0000351400000000, -0.0000351400000000 ] - [ -0.0001576200000000, -0.0000191600000000, 0.0000191600000000 ] - [ 0.0474010400000000, 0.0419913900000000, -0.0419913900000000 ] - 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