# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6ef89bf8-ec55-4aa0-a978-5b7b8c8041bb/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 La2TiZnO6 / P2_1/c (14) / materials id 558528](https://mdr.nims.go.jp/datasets/aa3f111f-d84a-4f0d-8c42-409a75b06e07) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.531516590000000, 0.000000000000000, -0.001348700000000 ] # a - [ 0.000000000000000, 5.629531190000000, 0.000000000000000 ] # b - [ -5.525567720000000, 0.000000000000000, 7.843034010000000 ] # c points: - symbol: La # 1 coordinates: [ 0.258518390000000, 0.044542340000000, 0.249082630000000 ] mass: 138.905470 - symbol: La # 2 coordinates: [ 0.741481610000000, 0.544542340000000, 0.250917370000000 ] mass: 138.905470 - symbol: La # 3 coordinates: [ 0.741481610000000, 0.955457660000000, 0.750917370000000 ] mass: 138.905470 - symbol: La # 4 coordinates: [ 0.258518390000000, 0.455457660000000, 0.749082630000000 ] mass: 138.905470 - symbol: Ti # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 - symbol: Ti # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: O # 9 coordinates: [ 0.348902160000000, 0.283233710000000, 0.047142270000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.261257960000000, 0.800835760000000, 0.043874020000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.827034650000000, 0.523515300000000, 0.741515450000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.172965350000000, 0.023515300000000, 0.758484550000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.738742040000000, 0.300835760000000, 0.456125980000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.651097840000000, 0.783233710000000, 0.452857730000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.348902160000000, 0.216766290000000, 0.547142270000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.261257960000000, 0.699164240000000, 0.543874020000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.651097840000000, 0.716766290000000, 0.952857730000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.172965350000000, 0.476484700000000, 0.258484550000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.738742040000000, 0.199164240000000, 0.956125980000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.827034650000000, 0.976484700000000, 0.241515450000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.180813306769797, 0.000000000000000, 0.127386438712338 ] # a* - [ 0.000000000000000, 0.177634685065134, 0.000000000000000 ] # b* - [ 0.000031092929921, 0.000000000000000, 0.127523583961851 ] # c*unit_cell: lattice: - [ 5.531516590000000, 0.000000000000000, -0.001348700000000 ] # a - [ 0.000000000000000, 5.629531190000000, 0.000000000000000 ] # b - [ -5.525567720000000, 0.000000000000000, 7.843034010000000 ] # c points: - symbol: La # 1 coordinates: [ 0.258518390000000, 0.044542340000000, 0.249082630000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.741481610000000, 0.544542340000000, 0.250917370000000 ] mass: 138.905470 reduced_to: 2 - symbol: La # 3 coordinates: [ 0.741481610000000, 0.955457660000000, 0.750917370000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.258518390000000, 0.455457660000000, 0.749082630000000 ] mass: 138.905470 reduced_to: 4 - symbol: Ti # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.348902160000000, 0.283233710000000, 0.047142270000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.261257960000000, 0.800835760000000, 0.043874020000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.827034650000000, 0.523515300000000, 0.741515450000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.172965350000000, 0.023515300000000, 0.758484550000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.738742040000000, 0.300835760000000, 0.456125980000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.651097840000000, 0.783233710000000, 0.452857730000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.348902160000000, 0.216766290000000, 0.547142270000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.261257960000000, 0.699164240000000, 0.543874020000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.651097840000000, 0.716766290000000, 0.952857730000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.172965350000000, 0.476484700000000, 0.258484550000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.738742040000000, 0.199164240000000, 0.956125980000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.827034650000000, 0.976484700000000, 0.241515450000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 11.063033180000000, 0.000000000000000, -0.002697400000000 ] # a - [ 0.000000000000000, 11.259062380000000, 0.000000000000000 ] # b - [ -5.525567720000000, 0.000000000000000, 7.843034010000000 ] # c points: - symbol: La # 1 coordinates: [ 0.129259195000000, 0.022271170000000, 0.249082630000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.629259195000000, 0.022271170000000, 0.249082630000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 3 coordinates: [ 0.129259195000000, 0.522271170000000, 0.249082630000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 4 coordinates: [ 0.629259195000000, 0.522271170000000, 0.249082630000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 5 coordinates: [ 0.370740805000000, 0.272271170000000, 0.250917370000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.870740805000000, 0.272271170000000, 0.250917370000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 7 coordinates: [ 0.370740805000000, 0.772271170000000, 0.250917370000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 8 coordinates: [ 0.870740805000000, 0.772271170000000, 0.250917370000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 9 coordinates: [ 0.370740805000000, 0.477728830000000, 0.750917370000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 10 coordinates: [ 0.870740805000000, 0.477728830000000, 0.750917370000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 11 coordinates: [ 0.370740805000000, 0.977728830000000, 0.750917370000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 12 coordinates: [ 0.870740805000000, 0.977728830000000, 0.750917370000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 13 coordinates: [ 0.129259195000000, 0.227728830000000, 0.749082630000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 14 coordinates: [ 0.629259195000000, 0.227728830000000, 0.749082630000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 15 coordinates: [ 0.129259195000000, 0.727728830000000, 0.749082630000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 16 coordinates: [ 0.629259195000000, 0.727728830000000, 0.749082630000000 ] mass: 138.905470 reduced_to: 13 - symbol: Ti # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 21 - symbol: Zn # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.174451080000000, 0.141616855000000, 0.047142270000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.674451080000000, 0.141616855000000, 0.047142270000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.174451080000000, 0.641616855000000, 0.047142270000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.674451080000000, 0.641616855000000, 0.047142270000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.130628980000000, 0.400417880000000, 0.043874020000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.630628980000000, 0.400417880000000, 0.043874020000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.130628980000000, 0.900417880000000, 0.043874020000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.630628980000000, 0.900417880000000, 0.043874020000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.413517325000000, 0.261757650000000, 0.741515450000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.913517325000000, 0.261757650000000, 0.741515450000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.413517325000000, 0.761757650000000, 0.741515450000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.913517325000000, 0.761757650000000, 0.741515450000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.086482675000000, 0.011757650000000, 0.758484550000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.586482675000000, 0.011757650000000, 0.758484550000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.086482675000000, 0.511757650000000, 0.758484550000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.586482675000000, 0.511757650000000, 0.758484550000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.369371020000000, 0.150417880000000, 0.456125980000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.869371020000000, 0.150417880000000, 0.456125980000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.369371020000000, 0.650417880000000, 0.456125980000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.869371020000000, 0.650417880000000, 0.456125980000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.325548920000000, 0.391616855000000, 0.452857730000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.825548920000000, 0.391616855000000, 0.452857730000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.325548920000000, 0.891616855000000, 0.452857730000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.825548920000000, 0.891616855000000, 0.452857730000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.174451080000000, 0.108383145000000, 0.547142270000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.674451080000000, 0.108383145000000, 0.547142270000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.174451080000000, 0.608383145000000, 0.547142270000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.674451080000000, 0.608383145000000, 0.547142270000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.130628980000000, 0.349582120000000, 0.543874020000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.630628980000000, 0.349582120000000, 0.543874020000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.130628980000000, 0.849582120000000, 0.543874020000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.630628980000000, 0.849582120000000, 0.543874020000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.325548920000000, 0.358383145000000, 0.952857730000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.825548920000000, 0.358383145000000, 0.952857730000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.325548920000000, 0.858383145000000, 0.952857730000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.825548920000000, 0.858383145000000, 0.952857730000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.086482675000000, 0.238242350000000, 0.258484550000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.586482675000000, 0.238242350000000, 0.258484550000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.086482675000000, 0.738242350000000, 0.258484550000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.586482675000000, 0.738242350000000, 0.258484550000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.369371020000000, 0.099582120000000, 0.956125980000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.869371020000000, 0.099582120000000, 0.956125980000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.369371020000000, 0.599582120000000, 0.956125980000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.869371020000000, 0.599582120000000, 0.956125980000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.413517325000000, 0.488242350000000, 0.241515450000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.913517325000000, 0.488242350000000, 0.241515450000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.413517325000000, 0.988242350000000, 0.241515450000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.913517325000000, 0.988242350000000, 0.241515450000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (La) - [ 4.476737410000000, -0.333204960000000, -0.185755240000000 ] - [ -0.171588510000000, 4.282655240000000, 0.034818970000000 ] - [ 0.125371810000000, 0.227303600000000, 4.129952510000000 ]- # 2 (La) - [ 4.476737410000000, 0.333204960000000, -0.185755240000000 ] - [ 0.171588510000000, 4.282655240000000, -0.034818970000000 ] - [ 0.125371810000000, -0.227303600000000, 4.129952510000000 ]- # 3 (La) - [ 4.476737410000000, -0.333204960000000, -0.185755240000000 ] - [ -0.171588510000000, 4.282655240000000, 0.034818970000000 ] - [ 0.125371810000000, 0.227303600000000, 4.129952510000000 ]- # 4 (La) - [ 4.476737410000000, 0.333204960000000, -0.185755240000000 ] - [ 0.171588510000000, 4.282655240000000, -0.034818970000000 ] - [ 0.125371810000000, -0.227303600000000, 4.129952510000000 ]- # 5 (Ti) - [ 5.572501430000000, 0.046854940000000, 0.128822450000000 ] - [ 0.357587890000000, 5.466205420000000, 0.246223720000000 ] - [ -0.382459890000000, -0.017854620000000, 5.533741960000000 ]- # 6 (Ti) - [ 5.572501430000000, -0.046854940000000, 0.128822450000000 ] - [ -0.357587890000000, 5.466205420000000, -0.246223720000000 ] - [ -0.382459890000000, 0.017854620000000, 5.533741960000000 ]- # 7 (Zn) - [ 2.715573530000000, 0.154264880000000, 0.205910070000000 ] - [ -0.081230000000000, 2.759088190000000, -0.049463140000000 ] - [ -0.134561450000000, -0.051177630000000, 2.723409260000000 ]- # 8 (Zn) - [ 2.715573530000000, -0.154264880000000, 0.205910070000000 ] - [ 0.081230000000000, 2.759088190000000, 0.049463140000000 ] - [ -0.134561450000000, 0.051177630000000, 2.723409260000000 ]- # 9 (O) - [ -2.651481310000000, 0.531841110000000, 0.265360150000000 ] - [ 0.542336370000000, -3.400562640000000, -0.446502460000000 ] - [ 0.305144170000000, -0.436161310000000, -2.409145670000000 ]- # 10 (O) - [ -3.252506170000000, -0.494965320000000, 0.219028150000000 ] - [ -0.490325850000000, -2.721440250000000, 0.151192310000000 ] - [ 0.288779860000000, 0.020050880000000, -2.378918040000000 ]- # 11 (O) - [ -2.716787410000000, 0.261844060000000, -0.465999310000000 ] - [ 0.265211530000000, -2.273299160000000, -0.186073850000000 ] - [ -0.460785170000000, -0.209686790000000, -3.470464400000000 ]- # 12 (O) - [ -2.716787410000000, -0.261844060000000, -0.465999310000000 ] - [ -0.265211530000000, -2.273299160000000, 0.186073850000000 ] - [ -0.460785170000000, 0.209686790000000, -3.470464400000000 ]- # 13 (O) - [ -3.252506170000000, 0.494965320000000, 0.219028150000000 ] - [ 0.490325850000000, -2.721440250000000, -0.151192310000000 ] - [ 0.288779860000000, -0.020050880000000, -2.378918040000000 ]- # 14 (O) - [ -2.651481310000000, -0.531841110000000, 0.265360150000000 ] - [ -0.542336370000000, -3.400562640000000, 0.446502460000000 ] - [ 0.305144170000000, 0.436161310000000, -2.409145670000000 ]- # 15 (O) - [ -2.651481310000000, -0.531841110000000, 0.265360150000000 ] - [ -0.542336370000000, -3.400562640000000, 0.446502460000000 ] - [ 0.305144170000000, 0.436161310000000, -2.409145670000000 ]- # 16 (O) - [ -3.252506170000000, 0.494965320000000, 0.219028150000000 ] - [ 0.490325850000000, -2.721440250000000, -0.151192310000000 ] - [ 0.288779860000000, -0.020050880000000, -2.378918040000000 ]- # 17 (O) - [ -2.651481310000000, 0.531841110000000, 0.265360150000000 ] - [ 0.542336370000000, -3.400562640000000, -0.446502460000000 ] - [ 0.305144170000000, -0.436161310000000, -2.409145670000000 ]- # 18 (O) - [ -2.716787410000000, 0.261844060000000, -0.465999310000000 ] - [ 0.265211530000000, -2.273299160000000, -0.186073850000000 ] - [ -0.460785170000000, -0.209686790000000, -3.470464400000000 ]- # 19 (O) - [ -3.252506170000000, -0.494965320000000, 0.219028150000000 ] - [ -0.490325850000000, -2.721440250000000, 0.151192310000000 ] - [ 0.288779860000000, 0.020050880000000, -2.378918040000000 ]- # 20 (O) - [ -2.716787410000000, -0.261844060000000, -0.465999310000000 ] - [ -0.265211530000000, -2.273299160000000, 0.186073850000000 ] - [ -0.460785170000000, 0.209686790000000, -3.470464400000000 ]dielectric_constant: - [ 5.699543910000000, 0.000000000000000, -0.048792530000000 ] - 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