# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3c426656-489b-4f39-b293-c772e8e3ec73/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 HfPbO3 / Pnma (62) / materials id 755790](https://mdr.nims.go.jp/datasets/901b991b-5815-4535-a39e-2d458acebf9d) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.779007340000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.170404400000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.776278090000000 ] # c points: - symbol: Hf # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 178.490000 - symbol: Hf # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 - symbol: Hf # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 178.490000 - symbol: Hf # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 178.490000 - symbol: Pb # 5 coordinates: [ 0.016014840000000, 0.750000000000000, 0.494827260000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.483985160000000, 0.250000000000000, 0.994827260000000 ] mass: 207.200000 - symbol: Pb # 7 coordinates: [ 0.516014840000000, 0.750000000000000, 0.005172740000000 ] mass: 207.200000 - symbol: Pb # 8 coordinates: [ 0.983985160000000, 0.250000000000000, 0.505172740000000 ] mass: 207.200000 - symbol: O # 9 coordinates: [ 0.008249850000000, 0.250000000000000, 0.064160870000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.218991080000000, 0.033658680000000, 0.718810650000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.218991080000000, 0.466341320000000, 0.718810650000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.281008920000000, 0.966341320000000, 0.218810650000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.281008920000000, 0.533658680000000, 0.218810650000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.491750150000000, 0.750000000000000, 0.564160870000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.508249850000000, 0.250000000000000, 0.435839130000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.718991080000000, 0.033658680000000, 0.781189350000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.718991080000000, 0.466341320000000, 0.781189350000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.781008920000000, 0.533658680000000, 0.281189350000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.781008920000000, 0.966341320000000, 0.281189350000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.991750150000000, 0.750000000000000, 0.935839130000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.173040098613199, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.122392962580897, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.173121858819647 ] # c*unit_cell: lattice: - [ 5.779007340000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.170404400000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.776278090000000 ] # c points: - symbol: Hf # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 2 - symbol: Hf # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 3 - symbol: Hf # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 4 - symbol: Pb # 5 coordinates: [ 0.016014840000000, 0.750000000000000, 0.494827260000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.483985160000000, 0.250000000000000, 0.994827260000000 ] mass: 207.200000 reduced_to: 6 - symbol: Pb # 7 coordinates: [ 0.516014840000000, 0.750000000000000, 0.005172740000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 8 coordinates: [ 0.983985160000000, 0.250000000000000, 0.505172740000000 ] mass: 207.200000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.008249850000000, 0.250000000000000, 0.064160870000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.218991080000000, 0.033658680000000, 0.718810650000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.218991080000000, 0.466341320000000, 0.718810650000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.281008920000000, 0.966341320000000, 0.218810650000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.281008920000000, 0.533658680000000, 0.218810650000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.491750150000000, 0.750000000000000, 0.564160870000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.508249850000000, 0.250000000000000, 0.435839130000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.718991080000000, 0.033658680000000, 0.781189350000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.718991080000000, 0.466341320000000, 0.781189350000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.781008920000000, 0.533658680000000, 0.281189350000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.781008920000000, 0.966341320000000, 0.281189350000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.991750150000000, 0.750000000000000, 0.935839130000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 11.558014679999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.170404400000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.552556180000000 ] # c points: - symbol: Hf # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 1 - symbol: Hf # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 5 - symbol: Hf # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 5 - symbol: Hf # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 5 - symbol: Hf # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 5 - symbol: Hf # 9 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 9 - symbol: Hf # 10 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 9 - symbol: Hf # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 9 - symbol: Hf # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 9 - symbol: Hf # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 13 - symbol: Hf # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 13 - symbol: Hf # 15 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 13 - symbol: Hf # 16 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 13 - symbol: Pb # 17 coordinates: [ 0.008007420000000, 0.750000000000000, 0.247413630000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.508007420000000, 0.750000000000000, 0.247413630000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 19 coordinates: [ 0.008007420000000, 0.750000000000000, 0.747413630000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 20 coordinates: [ 0.508007420000000, 0.750000000000000, 0.747413630000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 21 coordinates: [ 0.241992580000000, 0.250000000000000, 0.497413630000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.741992580000000, 0.250000000000000, 0.497413630000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 23 coordinates: [ 0.241992580000000, 0.250000000000000, 0.997413630000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 24 coordinates: [ 0.741992580000000, 0.250000000000000, 0.997413630000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 25 coordinates: [ 0.258007420000000, 0.750000000000000, 0.002586370000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.758007420000000, 0.750000000000000, 0.002586370000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 27 coordinates: [ 0.258007420000000, 0.750000000000000, 0.502586370000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 28 coordinates: [ 0.758007420000000, 0.750000000000000, 0.502586370000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 29 coordinates: [ 0.491992580000000, 0.250000000000000, 0.252586370000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 30 coordinates: [ 0.991992580000000, 0.250000000000000, 0.252586370000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 31 coordinates: [ 0.491992580000000, 0.250000000000000, 0.752586370000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 32 coordinates: [ 0.991992580000000, 0.250000000000000, 0.752586370000000 ] mass: 207.200000 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.004124925000000, 0.250000000000000, 0.032080435000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.504124925000000, 0.250000000000000, 0.032080435000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.004124925000000, 0.250000000000000, 0.532080435000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.504124925000000, 0.250000000000000, 0.532080435000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.109495540000000, 0.033658680000000, 0.359405325000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.609495540000000, 0.033658680000000, 0.359405325000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.109495540000000, 0.033658680000000, 0.859405325000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.609495540000000, 0.033658680000000, 0.859405325000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.109495540000000, 0.466341320000000, 0.359405325000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.609495540000000, 0.466341320000000, 0.359405325000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.109495540000000, 0.466341320000000, 0.859405325000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.609495540000000, 0.466341320000000, 0.859405325000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.140504460000000, 0.966341320000000, 0.109405325000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.640504460000000, 0.966341320000000, 0.109405325000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.140504460000000, 0.966341320000000, 0.609405325000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.640504460000000, 0.966341320000000, 0.609405325000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.140504460000000, 0.533658680000000, 0.109405325000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.640504460000000, 0.533658680000000, 0.109405325000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.140504460000000, 0.533658680000000, 0.609405325000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.640504460000000, 0.533658680000000, 0.609405325000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.245875075000000, 0.750000000000000, 0.282080435000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.745875075000000, 0.750000000000000, 0.282080435000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.245875075000000, 0.750000000000000, 0.782080435000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.745875075000000, 0.750000000000000, 0.782080435000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.254124925000000, 0.250000000000000, 0.217919565000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.754124925000000, 0.250000000000000, 0.217919565000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.254124925000000, 0.250000000000000, 0.717919565000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.754124925000000, 0.250000000000000, 0.717919565000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.359495540000000, 0.033658680000000, 0.390594675000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.859495540000000, 0.033658680000000, 0.390594675000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.359495540000000, 0.033658680000000, 0.890594675000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.859495540000000, 0.033658680000000, 0.890594675000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.359495540000000, 0.466341320000000, 0.390594675000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.859495540000000, 0.466341320000000, 0.390594675000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.359495540000000, 0.466341320000000, 0.890594675000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.859495540000000, 0.466341320000000, 0.890594675000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.390504460000000, 0.533658680000000, 0.140594675000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.890504460000000, 0.533658680000000, 0.140594675000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.390504460000000, 0.533658680000000, 0.640594675000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.890504460000000, 0.533658680000000, 0.640594675000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.390504460000000, 0.966341320000000, 0.140594675000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.890504460000000, 0.966341320000000, 0.140594675000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.390504460000000, 0.966341320000000, 0.640594675000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.890504460000000, 0.966341320000000, 0.640594675000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.495875075000000, 0.750000000000000, 0.467919565000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.995875075000000, 0.750000000000000, 0.467919565000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.495875075000000, 0.750000000000000, 0.967919565000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.995875075000000, 0.750000000000000, 0.967919565000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Hf) - [ 5.666098730000000, -0.104397670000000, 0.215501290000000 ] - [ 0.017442250000000, 5.813104910000000, 0.260271670000000 ] - [ -0.026236670000000, -0.040257500000000, 5.778116000000000 ]- # 2 (Hf) - [ 5.666098730000000, 0.104397670000000, 0.215501290000000 ] - [ -0.017442250000000, 5.813104910000000, -0.260271670000000 ] - [ -0.026236670000000, 0.040257500000000, 5.778116000000000 ]- # 3 (Hf) - [ 5.666098730000000, -0.104397670000000, -0.215501290000000 ] - [ 0.017442250000000, 5.813104910000000, -0.260271670000000 ] - [ 0.026236670000000, 0.040257500000000, 5.778116000000000 ]- # 4 (Hf) - [ 5.666098730000000, 0.104397670000000, -0.215501290000000 ] - [ -0.017442250000000, 5.813104910000000, 0.260271670000000 ] - [ 0.026236670000000, -0.040257500000000, 5.778116000000000 ]- # 5 (Pb) - [ 3.610882130000000, 0.000000000000000, 0.265679050000000 ] - [ 0.000000000000000, 3.638425970000000, 0.000000000000000 ] - [ 0.345601290000000, 0.000000000000000, 3.835204830000000 ]- # 6 (Pb) - [ 3.610882130000000, 0.000000000000000, -0.265679050000000 ] - [ 0.000000000000000, 3.638425970000000, 0.000000000000000 ] - [ -0.345601290000000, 0.000000000000000, 3.835204830000001 ]- # 7 (Pb) - [ 3.610882130000000, 0.000000000000000, -0.265679050000000 ] - [ 0.000000000000000, 3.638425970000000, 0.000000000000000 ] - [ -0.345601290000000, 0.000000000000000, 3.835204830000001 ]- # 8 (Pb) - [ 3.610882130000000, 0.000000000000000, 0.265679050000000 ] - [ 0.000000000000000, 3.638425970000000, 0.000000000000000 ] - [ 0.345601290000000, 0.000000000000000, 3.835204830000001 ]- # 9 (O) - [ -2.278560330000000, 0.000000000000000, 0.109859290000000 ] - [ 0.000000000000000, -4.466492330000000, 0.000000000000000 ] - [ 0.117419760000000, 0.000000000000000, -2.662818090000000 ]- # 10 (O) - [ -3.499210260000000, 0.124901810000000, 0.907977940000000 ] - [ 0.144965120000000, -2.492519280000000, 0.010122290000000 ] - [ 0.937605510000000, 0.017381440000000, -3.475251370000001 ]- # 11 (O) - [ -3.499210260000000, -0.124901810000000, 0.907977940000000 ] - [ -0.144965120000000, -2.492519280000000, -0.010122290000000 ] - [ 0.937605510000000, -0.017381440000000, -3.475251370000001 ]- # 12 (O) - [ -3.499210260000000, 0.124901810000000, -0.907977940000000 ] - [ 0.144965120000000, -2.492519280000000, -0.010122290000000 ] - [ -0.937605510000000, -0.017381440000000, -3.475251370000001 ]- # 13 (O) - [ -3.499210260000000, -0.124901810000000, -0.907977940000000 ] - [ -0.144965120000000, -2.492519280000000, 0.010122290000000 ] - [ -0.937605510000000, 0.017381440000000, -3.475251370000001 ]- # 14 (O) - [ -2.278560330000000, 0.000000000000000, -0.109859290000000 ] - [ 0.000000000000000, -4.466492330000000, 0.000000000000000 ] - [ -0.117419760000000, 0.000000000000000, -2.662818090000000 ]- # 15 (O) - [ -2.278560330000000, 0.000000000000000, -0.109859290000000 ] - [ 0.000000000000000, -4.466492330000000, 0.000000000000000 ] - [ -0.117419760000000, 0.000000000000000, -2.662818090000000 ]- # 16 (O) - [ -3.499210260000000, 0.124901810000000, -0.907977940000000 ] - [ 0.144965120000000, -2.492519280000000, -0.010122290000000 ] - [ -0.937605510000000, -0.017381440000000, -3.475251370000001 ]- # 17 (O) - [ -3.499210260000000, -0.124901810000000, -0.907977940000000 ] - [ -0.144965120000000, -2.492519280000000, 0.010122290000000 ] - [ -0.937605510000000, 0.017381440000000, -3.475251370000001 ]- # 18 (O) - [ -3.499210260000000, -0.124901810000000, 0.907977940000000 ] - [ -0.144965120000000, -2.492519280000000, -0.010122290000000 ] - [ 0.937605510000000, -0.017381440000000, -3.475251370000001 ]- # 19 (O) - [ -3.499210260000000, 0.124901810000000, 0.907977940000000 ] - [ 0.144965120000000, -2.492519280000000, 0.010122290000000 ] - [ 0.937605510000000, 0.017381440000000, -3.475251370000001 ]- # 20 (O) - [ -2.278560330000000, 0.000000000000000, 0.109859290000000 ] - [ 0.000000000000000, -4.466492330000000, 0.000000000000000 ] - [ 0.117419760000000, 0.000000000000000, -2.662818090000000 ]dielectric_constant: - [ 6.269531840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.530041360000000, 0.000000000000000 ] - 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