# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/65db8d1d-8165-4b7b-92bc-65a8442215e2/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 Na3CuO2 / Ibam (72) / materials id 754352](https://mdr.nims.go.jp/datasets/5be65c3b-0c05-444f-b8f0-77baa8515fe2) ## 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: "Ibam" number: 72 Hall_symbol: "-I 2 2c"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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -2.631958685000000, 5.209985420000000, 2.953752160000000 ] # a - [ 2.631958685000000, -5.209985420000000, 2.953752160000000 ] # b - [ 2.631958685000000, 5.209985420000000, -2.953752160000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.012304720000000, 0.250000000000000, 0.762304720000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.512304720000000, 0.750000000000000, 0.762304720000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.987695280000000, 0.750000000000000, 0.237695280000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.487695280000000, 0.250000000000000, 0.237695280000000 ] mass: 22.989769 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: O # 9 coordinates: [ 0.625271270000000, 0.249003960000000, 0.874275230000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.125271270000000, 0.250996040000000, 0.376267310000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.874728730000000, 0.749003960000000, 0.623732690000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.374728730000000, 0.750996040000000, 0.125724770000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.095969558394657, 0.169276219843712 ] # a* - [ 0.189972586898719, 0.000000000000000, 0.169276219843712 ] # b* - [ 0.189972586898719, 0.095969558394657, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.263917370000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.419970840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.907504320000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.762304720000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.762304720000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.500000000000000, 0.737695280000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.737695280000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.500000000000000, 0.262304720000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.262304720000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.237695280000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 12 coordinates: [ 0.000000000000000, 0.237695280000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Cu # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 14 - symbol: O # 17 coordinates: [ 0.249003960000000, 0.625271270000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.750996040000000, 0.625271270000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.749003960000000, 0.874728730000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.250996040000000, 0.874728730000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.749003960000000, 0.125271270000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 22 coordinates: [ 0.250996040000000, 0.125271270000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 23 coordinates: [ 0.249003960000000, 0.374728730000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 24 coordinates: [ 0.750996040000000, 0.374728730000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 10.527834739999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.419970840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.815008640000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.762304720000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.762304720000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.762304720000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.762304720000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.762304720000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.762304720000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.762304720000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.762304720000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.250000000000000, 0.737695280000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.750000000000000, 0.737695280000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.250000000000000, 0.737695280000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.750000000000000, 0.737695280000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.250000000000000, 0.737695280000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.750000000000000, 0.737695280000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.250000000000000, 0.737695280000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.750000000000000, 0.737695280000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 25 coordinates: [ 0.250000000000000, 0.262304720000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 26 coordinates: [ 0.750000000000000, 0.262304720000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 27 coordinates: [ 0.250000000000000, 0.262304720000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 28 coordinates: [ 0.750000000000000, 0.262304720000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 31 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 32 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 33 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 34 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 35 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 36 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 37 coordinates: [ 0.250000000000000, 0.262304720000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 38 coordinates: [ 0.750000000000000, 0.262304720000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 39 coordinates: [ 0.250000000000000, 0.262304720000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 40 coordinates: [ 0.750000000000000, 0.262304720000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 41 coordinates: [ 0.000000000000000, 0.237695280000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 42 coordinates: [ 0.500000000000000, 0.237695280000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 43 coordinates: [ 0.000000000000000, 0.237695280000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 44 coordinates: [ 0.500000000000000, 0.237695280000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 45 coordinates: [ 0.000000000000000, 0.237695280000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 46 coordinates: [ 0.500000000000000, 0.237695280000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 47 coordinates: [ 0.000000000000000, 0.237695280000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 48 coordinates: [ 0.500000000000000, 0.237695280000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Cu # 49 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 50 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 51 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 52 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 53 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 54 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 55 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 56 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 59 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 60 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 63 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 64 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 53 - symbol: O # 65 coordinates: [ 0.124501980000000, 0.625271270000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.624501980000000, 0.625271270000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.124501980000000, 0.625271270000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.624501980000000, 0.625271270000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.375498020000000, 0.625271270000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.875498020000000, 0.625271270000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.375498020000000, 0.625271270000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.875498020000000, 0.625271270000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.374501980000000, 0.874728730000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.874501980000000, 0.874728730000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.374501980000000, 0.874728730000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.874501980000000, 0.874728730000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.125498020000000, 0.874728730000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.625498020000000, 0.874728730000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.125498020000000, 0.874728730000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.625498020000000, 0.874728730000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.374501980000000, 0.125271270000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 82 coordinates: [ 0.874501980000000, 0.125271270000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 83 coordinates: [ 0.374501980000000, 0.125271270000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 84 coordinates: [ 0.874501980000000, 0.125271270000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 85 coordinates: [ 0.125498020000000, 0.125271270000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 86 coordinates: [ 0.625498020000000, 0.125271270000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 87 coordinates: [ 0.125498020000000, 0.125271270000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 88 coordinates: [ 0.625498020000000, 0.125271270000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 89 coordinates: [ 0.124501980000000, 0.374728730000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 90 coordinates: [ 0.624501980000000, 0.374728730000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 91 coordinates: [ 0.124501980000000, 0.374728730000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 92 coordinates: [ 0.624501980000000, 0.374728730000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 93 coordinates: [ 0.375498020000000, 0.374728730000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 94 coordinates: [ 0.875498020000000, 0.374728730000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 95 coordinates: [ 0.375498020000000, 0.374728730000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 96 coordinates: [ 0.875498020000000, 0.374728730000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Na) - [ 0.899311960000000, -0.000000000000000, -0.098850580000000 ] - [ -0.000000000000000, 1.228296570000000, 0.000000000000000 ] - [ -0.017978390000000, -0.000000000000000, 0.951748010000000 ]- # 2 (Na) - [ 1.275077820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.688849630000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.969543100000000 ]- # 3 (Na) - [ 1.275077820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.688849630000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.969543100000000 ]- # 4 (Na) - [ 0.899311960000000, -0.000000000000000, 0.098850580000000 ] - [ -0.000000000000000, 1.228296570000000, 0.000000000000000 ] - [ 0.017978390000000, 0.000000000000000, 0.951748010000000 ]- # 5 (Na) - [ 0.899311960000000, -0.000000000000000, -0.098850580000000 ] - [ -0.000000000000000, 1.228296570000000, 0.000000000000000 ] - [ -0.017978390000000, -0.000000000000000, 0.951748010000000 ]- # 6 (Na) - [ 0.899311960000000, -0.000000000000000, 0.098850580000000 ] - [ -0.000000000000000, 1.228296570000000, 0.000000000000000 ] - [ 0.017978390000000, 0.000000000000000, 0.951748010000000 ]- # 7 (Cu) - [ 0.503734700000000, 1.049175780000000, 0.000000000000000 ] - [ 1.042828770000000, 0.418655150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.260532540000000 ]- # 8 (Cu) - [ 0.503734700000000, -1.049175780000000, -0.000000000000000 ] - [ -1.042828770000000, 0.418655150000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.260532540000000 ]- # 9 (O) - [ -1.788718220000000, 0.612658020000000, 0.000000000000000 ] - [ 0.568848900000000, -1.782048960000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.566785830000000 ]- # 10 (O) - [ -1.788718220000000, -0.612658020000000, -0.000000000000000 ] - [ -0.568848900000000, -1.782048960000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.566785830000000 ]- # 11 (O) - [ -1.788718220000000, -0.612658020000000, -0.000000000000000 ] - [ -0.568848900000000, -1.782048960000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.566785830000000 ]- # 12 (O) - [ -1.788718220000000, 0.612658020000000, 0.000000000000000 ] - [ 0.568848900000000, -1.782048960000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.566785830000000 ]dielectric_constant: - [ 3.714389320000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.712863160000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.136026650000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0468028900000000, -0.0000306700000000, -0.0106328600000000 ] - [ 0.0011461100000000, 0.0000322800000000, -0.0000099800000000 ] - [ -0.0001411800000000, 0.0000322200000000, 0.0000362800000000 ] - [ 0.0001187800000000, 0.0000315700000000, -0.0000421100000000 ] - [ -0.0031652900000000, 0.0000264000000000, 0.0000215600000000 ] - [ 0.0006843200000000, -0.0000013500000000, -0.0001129900000000 ] - [ -0.0002422900000000, -0.0000001000000000, -0.0000657200000000 ] - [ 0.0002368200000000, 0.0000008900000000, -0.0000206400000000 ] - [ -0.0006060600000000, 0.0000128300000000, -0.0000551500000000 ] - [ 0.0004539900000000, -0.0000358500000000, 0.0000680900000000 ] - [ -0.0006041300000000, -0.0000095400000000, -0.0000513700000000 ] - [ 0.0004515900000000, 0.0000359000000000, 0.0000666900000000 ] - [ -0.0019462900000000, -0.0000668200000000, -0.0000720300000000 ] - [ 0.0003739500000000, 0.0001334400000000, 0.0000401400000000 ] - [ -0.0019479400000000, 0.0001314500000000, -0.0000381800000000 ] - [ 0.0003729500000000, -0.0000693700000000, 0.0000371400000000 ] - 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