# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f63657e9-c9d2-47d5-8f1e-18e4407e1c3a/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 CaCO3 / Pnma (62) / materials id 553939](https://mdr.nims.go.jp/datasets/ebb71620-24b7-4c0b-a755-ff34cfcc4c77) ## 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: - [ 6.542303870000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.465692089999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.435936100000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: C # 5 coordinates: [ 0.632804170000000, 0.250000000000000, 0.024997330000000 ] mass: 12.010700 - symbol: C # 6 coordinates: [ 0.867195830000000, 0.750000000000000, 0.524997330000000 ] mass: 12.010700 - symbol: C # 7 coordinates: [ 0.132804170000000, 0.250000000000000, 0.475002670000000 ] mass: 12.010700 - symbol: C # 8 coordinates: [ 0.367195830000000, 0.750000000000000, 0.975002670000000 ] mass: 12.010700 - symbol: O # 9 coordinates: [ 0.037185730000000, 0.250000000000000, 0.221585570000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.319131460000000, 0.616570540000000, 0.100409440000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.537185730000000, 0.250000000000000, 0.278414430000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.680868540000000, 0.383429460000000, 0.899590560000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.819131460000000, 0.616570540000000, 0.399590560000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.962814270000000, 0.750000000000000, 0.778414430000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.180868540000000, 0.383429460000000, 0.600409440000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.180868540000000, 0.116570540000000, 0.600409440000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.819131460000000, 0.883429460000000, 0.399590560000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.680868540000000, 0.116570540000000, 0.899590560000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.319131460000000, 0.883429460000000, 0.100409440000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.462814270000000, 0.750000000000000, 0.721585570000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.152851353264947, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.118123833157272, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.225431561108376 ] # c*unit_cell: lattice: - [ 6.542303870000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.465692089999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.435936100000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 4 - symbol: C # 5 coordinates: [ 0.632804170000000, 0.250000000000000, 0.024997330000000 ] mass: 12.010700 reduced_to: 5 - symbol: C # 6 coordinates: [ 0.867195830000000, 0.750000000000000, 0.524997330000000 ] mass: 12.010700 reduced_to: 6 - symbol: C # 7 coordinates: [ 0.132804170000000, 0.250000000000000, 0.475002670000000 ] mass: 12.010700 reduced_to: 7 - symbol: C # 8 coordinates: [ 0.367195830000000, 0.750000000000000, 0.975002670000000 ] mass: 12.010700 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.037185730000000, 0.250000000000000, 0.221585570000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.319131460000000, 0.616570540000000, 0.100409440000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.537185730000000, 0.250000000000000, 0.278414430000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.680868540000000, 0.383429460000000, 0.899590560000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.819131460000000, 0.616570540000000, 0.399590560000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.962814270000000, 0.750000000000000, 0.778414430000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.180868540000000, 0.383429460000000, 0.600409440000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.180868540000000, 0.116570540000000, 0.600409440000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.819131460000000, 0.883429460000000, 0.399590560000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.680868540000000, 0.116570540000000, 0.899590560000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.319131460000000, 0.883429460000000, 0.100409440000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.462814270000000, 0.750000000000000, 0.721585570000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 13.084607739999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.465692089999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.871872200000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 13 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: C # 17 coordinates: [ 0.316402085000000, 0.250000000000000, 0.012498665000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 18 coordinates: [ 0.816402085000000, 0.250000000000000, 0.012498665000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 19 coordinates: [ 0.316402085000000, 0.250000000000000, 0.512498665000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 20 coordinates: [ 0.816402085000000, 0.250000000000000, 0.512498665000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 21 coordinates: [ 0.433597915000000, 0.750000000000000, 0.262498665000000 ] mass: 12.010700 reduced_to: 21 - symbol: C # 22 coordinates: [ 0.933597915000000, 0.750000000000000, 0.262498665000000 ] mass: 12.010700 reduced_to: 21 - symbol: C # 23 coordinates: [ 0.433597915000000, 0.750000000000000, 0.762498665000000 ] mass: 12.010700 reduced_to: 21 - symbol: C # 24 coordinates: [ 0.933597915000000, 0.750000000000000, 0.762498665000000 ] mass: 12.010700 reduced_to: 21 - symbol: C # 25 coordinates: [ 0.066402085000000, 0.250000000000000, 0.237501335000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 26 coordinates: [ 0.566402085000000, 0.250000000000000, 0.237501335000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 27 coordinates: [ 0.066402085000000, 0.250000000000000, 0.737501335000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 28 coordinates: [ 0.566402085000000, 0.250000000000000, 0.737501335000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 29 coordinates: [ 0.183597915000000, 0.750000000000000, 0.487501335000000 ] mass: 12.010700 reduced_to: 29 - symbol: C # 30 coordinates: [ 0.683597915000000, 0.750000000000000, 0.487501335000000 ] mass: 12.010700 reduced_to: 29 - symbol: C # 31 coordinates: [ 0.183597915000000, 0.750000000000000, 0.987501335000000 ] mass: 12.010700 reduced_to: 29 - symbol: C # 32 coordinates: [ 0.683597915000000, 0.750000000000000, 0.987501335000000 ] mass: 12.010700 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.018592865000000, 0.250000000000000, 0.110792785000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.518592865000000, 0.250000000000000, 0.110792785000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.018592865000000, 0.250000000000000, 0.610792785000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.518592865000000, 0.250000000000000, 0.610792785000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.159565730000000, 0.616570540000000, 0.050204720000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.659565730000000, 0.616570540000000, 0.050204720000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.159565730000000, 0.616570540000000, 0.550204720000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.659565730000000, 0.616570540000000, 0.550204720000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.268592865000000, 0.250000000000000, 0.139207215000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.768592865000000, 0.250000000000000, 0.139207215000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.268592865000000, 0.250000000000000, 0.639207215000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.768592865000000, 0.250000000000000, 0.639207215000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.340434270000000, 0.383429460000000, 0.449795280000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.840434270000000, 0.383429460000000, 0.449795280000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.340434270000000, 0.383429460000000, 0.949795280000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.840434270000000, 0.383429460000000, 0.949795280000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.409565730000000, 0.616570540000000, 0.199795280000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.909565730000000, 0.616570540000000, 0.199795280000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.409565730000000, 0.616570540000000, 0.699795280000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.909565730000000, 0.616570540000000, 0.699795280000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.481407135000000, 0.750000000000000, 0.389207215000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.981407135000000, 0.750000000000000, 0.389207215000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.481407135000000, 0.750000000000000, 0.889207215000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.981407135000000, 0.750000000000000, 0.889207215000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.090434270000000, 0.383429460000000, 0.300204720000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.590434270000000, 0.383429460000000, 0.300204720000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.090434270000000, 0.383429460000000, 0.800204720000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.590434270000000, 0.383429460000000, 0.800204720000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.090434270000000, 0.116570540000000, 0.300204720000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.590434270000000, 0.116570540000000, 0.300204720000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.090434270000000, 0.116570540000000, 0.800204720000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.590434270000000, 0.116570540000000, 0.800204720000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.409565730000000, 0.883429460000000, 0.199795280000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.909565730000000, 0.883429460000000, 0.199795280000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.409565730000000, 0.883429460000000, 0.699795280000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.909565730000000, 0.883429460000000, 0.699795280000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.340434270000000, 0.116570540000000, 0.449795280000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.840434270000000, 0.116570540000000, 0.449795280000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.340434270000000, 0.116570540000000, 0.949795280000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.840434270000000, 0.116570540000000, 0.949795280000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.159565730000000, 0.883429460000000, 0.050204720000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.659565730000000, 0.883429460000000, 0.050204720000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.159565730000000, 0.883429460000000, 0.550204720000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.659565730000000, 0.883429460000000, 0.550204720000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.231407135000000, 0.750000000000000, 0.360792785000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.731407135000000, 0.750000000000000, 0.360792785000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.231407135000000, 0.750000000000000, 0.860792785000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.731407135000000, 0.750000000000000, 0.860792785000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Ca) - [ 2.417831450000000, 0.099850910000000, -0.030289710000000 ] - [ -0.090109380000000, 2.675515250000000, 0.099163360000000 ] - [ 0.264697330000000, -0.227645440000000, 2.443798690000000 ]- # 2 (Ca) - [ 2.417831450000000, 0.099850910000000, 0.030289710000000 ] - [ -0.090109380000000, 2.675515250000000, -0.099163360000000 ] - [ -0.264697330000000, 0.227645440000000, 2.443798690000000 ]- # 3 (Ca) - [ 2.417831450000000, -0.099850910000000, 0.030289710000000 ] - [ 0.090109380000000, 2.675515250000000, 0.099163360000000 ] - [ -0.264697330000000, -0.227645440000000, 2.443798690000000 ]- # 4 (Ca) - [ 2.417831450000000, -0.099850910000000, -0.030289710000000 ] - [ 0.090109380000000, 2.675515250000000, -0.099163360000000 ] - [ 0.264697330000000, 0.227645440000000, 2.443798690000000 ]- # 5 (C) - [ 1.065456580000000, 0.000000000000000, -1.195406430000000 ] - [ 0.000000000000000, 3.319068280000000, 0.000000000000000 ] - [ -1.122336490000000, 0.000000000000000, 2.475124800000000 ]- # 6 (C) - [ 1.065456580000000, 0.000000000000000, 1.195406430000000 ] - [ 0.000000000000000, 3.319068280000000, 0.000000000000000 ] - [ 1.122336490000000, 0.000000000000000, 2.475124800000000 ]- # 7 (C) - [ 1.065456580000000, 0.000000000000000, 1.195406430000000 ] - [ 0.000000000000000, 3.319068280000000, 0.000000000000000 ] - [ 1.122336490000000, 0.000000000000000, 2.475124800000000 ]- # 8 (C) - [ 1.065456580000000, 0.000000000000000, -1.195406430000000 ] - [ 0.000000000000000, 3.319068280000000, 0.000000000000000 ] - [ -1.122336490000000, 0.000000000000000, 2.475124800000000 ]- # 9 (O) - [ -1.083282710000000, 0.000000000000000, -0.819037750000000 ] - [ 0.000000000000000, -1.468015570000000, 0.000000000000000 ] - [ -0.746003650000000, 0.000000000000000, -2.020280790000000 ]- # 10 (O) - [ -1.200002660000000, -0.325103840000000, 0.108393520000000 ] - [ -0.361227880000000, -2.263283980000000, 0.620285590000000 ] - [ 0.079534020000000, 0.627984940000000, -1.449321350000000 ]- # 11 (O) - [ -1.083282710000000, 0.000000000000000, 0.819037750000000 ] - [ 0.000000000000000, -1.468015570000000, 0.000000000000000 ] - [ 0.746003650000000, 0.000000000000000, -2.020280790000000 ]- # 12 (O) - [ -1.200002660000000, -0.325103840000000, 0.108393520000000 ] - [ -0.361227880000000, -2.263283980000000, 0.620285590000000 ] - [ 0.079534020000000, 0.627984940000000, -1.449321350000000 ]- # 13 (O) - [ -1.200002660000000, -0.325103840000000, -0.108393520000000 ] - [ -0.361227880000000, -2.263283980000000, -0.620285590000000 ] - [ -0.079534020000000, -0.627984940000000, -1.449321350000000 ]- # 14 (O) - [ -1.083282710000000, 0.000000000000000, -0.819037750000000 ] - [ 0.000000000000000, -1.468015570000000, 0.000000000000000 ] - [ -0.746003650000000, 0.000000000000000, -2.020280790000000 ]- # 15 (O) - [ -1.200002660000000, -0.325103840000000, -0.108393520000000 ] - [ -0.361227880000000, -2.263283980000000, -0.620285590000000 ] - [ -0.079534020000000, -0.627984940000000, -1.449321350000000 ]- # 16 (O) - [ -1.200002660000000, 0.325103840000000, -0.108393520000000 ] - [ 0.361227880000000, -2.263283980000000, 0.620285590000000 ] - [ -0.079534020000000, 0.627984940000000, -1.449321350000000 ]- # 17 (O) - [ -1.200002660000000, 0.325103840000000, -0.108393520000000 ] - [ 0.361227880000000, -2.263283980000000, 0.620285590000000 ] - [ -0.079534020000000, 0.627984940000000, -1.449321350000000 ]- # 18 (O) - [ -1.200002660000000, 0.325103840000000, 0.108393520000000 ] - [ 0.361227880000000, -2.263283980000000, -0.620285590000000 ] - [ 0.079534020000000, -0.627984940000000, -1.449321350000000 ]- # 19 (O) - [ -1.200002660000000, 0.325103840000000, 0.108393520000000 ] - [ 0.361227880000000, -2.263283980000000, -0.620285590000000 ] - [ 0.079534020000000, -0.627984940000000, -1.449321350000000 ]- # 20 (O) - [ -1.083282710000000, 0.000000000000000, 0.819037750000000 ] - [ 0.000000000000000, -1.468015570000000, 0.000000000000000 ] - [ 0.746003650000000, 0.000000000000000, -2.020280790000000 ]dielectric_constant: - [ 2.543614370000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.045709310000000, 0.000000000000000 ] - 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