# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/08516754-8881-454e-89cc-7fccba959ddd/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 HPbClO / Pnma (62) / materials id 696701](https://mdr.nims.go.jp/datasets/db77998e-4cb3-406a-9088-9c427ee9ba2e) ## 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, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.025128210000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.990556660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.672504020000000 ] # c points: - symbol: H # 1 coordinates: [ 0.221518070000000, 0.750000000000000, 0.616870820000000 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.721518070000000, 0.750000000000000, 0.883129180000000 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.778481930000000, 0.250000000000000, 0.383129180000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.278481930000000, 0.250000000000000, 0.116870820000000 ] mass: 1.007940 - symbol: Pb # 5 coordinates: [ 0.793890010000000, 0.750000000000000, 0.589174690000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.293890010000000, 0.750000000000000, 0.910825310000000 ] mass: 207.200000 - symbol: Pb # 7 coordinates: [ 0.206109990000000, 0.250000000000000, 0.410825310000000 ] mass: 207.200000 - symbol: Pb # 8 coordinates: [ 0.706109990000000, 0.250000000000000, 0.089174690000000 ] mass: 207.200000 - symbol: Cl # 9 coordinates: [ 0.560887990000000, 0.750000000000000, 0.324095710000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.060887990000000, 0.750000000000000, 0.175904290000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.439112010000000, 0.250000000000000, 0.675904290000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.939112010000000, 0.250000000000000, 0.824095710000000 ] mass: 35.453000 - symbol: O # 13 coordinates: [ 0.129213640000000, 0.750000000000000, 0.540462540000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.629213640000000, 0.750000000000000, 0.959537460000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.870786360000000, 0.250000000000000, 0.459537460000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.370786360000000, 0.250000000000000, 0.040462540000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.142346156555056, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.250591605432812, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.103385844857990 ] # c*unit_cell: lattice: - [ 7.025128210000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.990556660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.672504020000000 ] # c points: - symbol: H # 1 coordinates: [ 0.221518070000000, 0.750000000000000, 0.616870820000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.721518070000000, 0.750000000000000, 0.883129180000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.778481930000000, 0.250000000000000, 0.383129180000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.278481930000000, 0.250000000000000, 0.116870820000000 ] mass: 1.007940 reduced_to: 4 - symbol: Pb # 5 coordinates: [ 0.793890010000000, 0.750000000000000, 0.589174690000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.293890010000000, 0.750000000000000, 0.910825310000000 ] mass: 207.200000 reduced_to: 6 - symbol: Pb # 7 coordinates: [ 0.206109990000000, 0.250000000000000, 0.410825310000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 8 coordinates: [ 0.706109990000000, 0.250000000000000, 0.089174690000000 ] mass: 207.200000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.560887990000000, 0.750000000000000, 0.324095710000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.060887990000000, 0.750000000000000, 0.175904290000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.439112010000000, 0.250000000000000, 0.675904290000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.939112010000000, 0.250000000000000, 0.824095710000000 ] mass: 35.453000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.129213640000000, 0.750000000000000, 0.540462540000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.629213640000000, 0.750000000000000, 0.959537460000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.870786360000000, 0.250000000000000, 0.459537460000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.370786360000000, 0.250000000000000, 0.040462540000000 ] mass: 15.999400 reduced_to: 16supercell: lattice: - [ 14.050256420000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.971669980000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.672504020000000 ] # c points: - symbol: H # 1 coordinates: [ 0.110759035000000, 0.250000000000000, 0.616870820000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.610759035000000, 0.250000000000000, 0.616870820000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.110759035000000, 0.583333333333333, 0.616870820000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 4 coordinates: [ 0.610759035000000, 0.583333333333333, 0.616870820000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 5 coordinates: [ 0.110759035000000, 0.916666666666667, 0.616870820000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 6 coordinates: [ 0.610759035000000, 0.916666666666667, 0.616870820000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 7 coordinates: [ 0.360759035000000, 0.250000000000000, 0.883129180000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.860759035000000, 0.250000000000000, 0.883129180000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 9 coordinates: [ 0.360759035000000, 0.583333333333333, 0.883129180000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 10 coordinates: [ 0.860759035000000, 0.583333333333333, 0.883129180000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 11 coordinates: [ 0.360759035000000, 0.916666666666667, 0.883129180000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 12 coordinates: [ 0.860759035000000, 0.916666666666667, 0.883129180000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 13 coordinates: [ 0.389240965000000, 0.083333333333333, 0.383129180000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.889240965000000, 0.083333333333333, 0.383129180000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 15 coordinates: [ 0.389240965000000, 0.416666666666667, 0.383129180000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 16 coordinates: [ 0.889240965000000, 0.416666666666667, 0.383129180000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 17 coordinates: [ 0.389240965000000, 0.750000000000000, 0.383129180000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 18 coordinates: [ 0.889240965000000, 0.750000000000000, 0.383129180000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 19 coordinates: [ 0.139240965000000, 0.083333333333333, 0.116870820000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.639240965000000, 0.083333333333333, 0.116870820000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 21 coordinates: [ 0.139240965000000, 0.416666666666667, 0.116870820000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 22 coordinates: [ 0.639240965000000, 0.416666666666667, 0.116870820000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 23 coordinates: [ 0.139240965000000, 0.750000000000000, 0.116870820000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 24 coordinates: [ 0.639240965000000, 0.750000000000000, 0.116870820000000 ] mass: 1.007940 reduced_to: 19 - symbol: Pb # 25 coordinates: [ 0.396945005000000, 0.250000000000000, 0.589174690000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.896945005000000, 0.250000000000000, 0.589174690000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 27 coordinates: [ 0.396945005000000, 0.583333333333333, 0.589174690000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 28 coordinates: [ 0.896945005000000, 0.583333333333333, 0.589174690000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 29 coordinates: [ 0.396945005000000, 0.916666666666667, 0.589174690000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 30 coordinates: [ 0.896945005000000, 0.916666666666667, 0.589174690000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 31 coordinates: [ 0.146945005000000, 0.250000000000000, 0.910825310000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 32 coordinates: [ 0.646945005000000, 0.250000000000000, 0.910825310000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 33 coordinates: [ 0.146945005000000, 0.583333333333333, 0.910825310000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 34 coordinates: [ 0.646945005000000, 0.583333333333333, 0.910825310000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 35 coordinates: [ 0.146945005000000, 0.916666666666667, 0.910825310000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 36 coordinates: [ 0.646945005000000, 0.916666666666667, 0.910825310000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 37 coordinates: [ 0.103054995000000, 0.083333333333333, 0.410825310000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 38 coordinates: [ 0.603054995000000, 0.083333333333333, 0.410825310000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 39 coordinates: [ 0.103054995000000, 0.416666666666667, 0.410825310000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 40 coordinates: [ 0.603054995000000, 0.416666666666667, 0.410825310000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 41 coordinates: [ 0.103054995000000, 0.750000000000000, 0.410825310000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 42 coordinates: [ 0.603054995000000, 0.750000000000000, 0.410825310000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 43 coordinates: [ 0.353054995000000, 0.083333333333333, 0.089174690000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 44 coordinates: [ 0.853054995000000, 0.083333333333333, 0.089174690000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 45 coordinates: [ 0.353054995000000, 0.416666666666667, 0.089174690000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 46 coordinates: [ 0.853054995000000, 0.416666666666667, 0.089174690000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 47 coordinates: [ 0.353054995000000, 0.750000000000000, 0.089174690000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 48 coordinates: [ 0.853054995000000, 0.750000000000000, 0.089174690000000 ] mass: 207.200000 reduced_to: 43 - symbol: Cl # 49 coordinates: [ 0.280443995000000, 0.250000000000000, 0.324095710000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.780443995000000, 0.250000000000000, 0.324095710000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.280443995000000, 0.583333333333333, 0.324095710000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.780443995000000, 0.583333333333333, 0.324095710000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.280443995000000, 0.916666666666667, 0.324095710000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 54 coordinates: [ 0.780443995000000, 0.916666666666667, 0.324095710000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 55 coordinates: [ 0.030443995000000, 0.250000000000000, 0.175904290000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 56 coordinates: [ 0.530443995000000, 0.250000000000000, 0.175904290000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 57 coordinates: [ 0.030443995000000, 0.583333333333333, 0.175904290000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 58 coordinates: [ 0.530443995000000, 0.583333333333333, 0.175904290000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 59 coordinates: [ 0.030443995000000, 0.916666666666667, 0.175904290000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 60 coordinates: [ 0.530443995000000, 0.916666666666667, 0.175904290000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 61 coordinates: [ 0.219556005000000, 0.083333333333333, 0.675904290000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.719556005000000, 0.083333333333333, 0.675904290000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.219556005000000, 0.416666666666667, 0.675904290000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.719556005000000, 0.416666666666667, 0.675904290000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 65 coordinates: [ 0.219556005000000, 0.750000000000000, 0.675904290000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 66 coordinates: [ 0.719556005000000, 0.750000000000000, 0.675904290000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 67 coordinates: [ 0.469556005000000, 0.083333333333333, 0.824095710000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 68 coordinates: [ 0.969556005000000, 0.083333333333333, 0.824095710000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 69 coordinates: [ 0.469556005000000, 0.416666666666667, 0.824095710000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 70 coordinates: [ 0.969556005000000, 0.416666666666667, 0.824095710000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 71 coordinates: [ 0.469556005000000, 0.750000000000000, 0.824095710000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 72 coordinates: [ 0.969556005000000, 0.750000000000000, 0.824095710000000 ] mass: 35.453000 reduced_to: 67 - symbol: O # 73 coordinates: [ 0.064606820000000, 0.250000000000000, 0.540462540000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.564606820000000, 0.250000000000000, 0.540462540000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.064606820000000, 0.583333333333333, 0.540462540000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.564606820000000, 0.583333333333333, 0.540462540000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.064606820000000, 0.916666666666667, 0.540462540000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.564606820000000, 0.916666666666667, 0.540462540000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.314606820000000, 0.250000000000000, 0.959537460000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.814606820000000, 0.250000000000000, 0.959537460000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.314606820000000, 0.583333333333333, 0.959537460000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 82 coordinates: [ 0.814606820000000, 0.583333333333333, 0.959537460000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 83 coordinates: [ 0.314606820000000, 0.916666666666667, 0.959537460000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 84 coordinates: [ 0.814606820000000, 0.916666666666667, 0.959537460000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 85 coordinates: [ 0.435393180000000, 0.083333333333333, 0.459537460000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.935393180000000, 0.083333333333333, 0.459537460000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.435393180000000, 0.416666666666667, 0.459537460000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.935393180000000, 0.416666666666667, 0.459537460000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.435393180000000, 0.750000000000000, 0.459537460000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 90 coordinates: [ 0.935393180000000, 0.750000000000000, 0.459537460000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 91 coordinates: [ 0.185393180000000, 0.083333333333333, 0.040462540000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.685393180000000, 0.083333333333333, 0.040462540000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.185393180000000, 0.416666666666667, 0.040462540000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 94 coordinates: [ 0.685393180000000, 0.416666666666667, 0.040462540000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 95 coordinates: [ 0.185393180000000, 0.750000000000000, 0.040462540000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 96 coordinates: [ 0.685393180000000, 0.750000000000000, 0.040462540000000 ] mass: 15.999400 reduced_to: 91born_effective_charge:- # 1 (H) - [ 0.363046670000000, 0.000000000000000, 0.221907600000000 ] - [ 0.000000000000000, 0.510495730000000, 0.000000000000000 ] - [ 0.135445950000000, 0.000000000000000, 0.426858120000000 ]- # 2 (H) - [ 0.363046670000000, 0.000000000000000, -0.221907600000000 ] - [ 0.000000000000000, 0.510495730000000, 0.000000000000000 ] - [ -0.135445950000000, 0.000000000000000, 0.426858120000000 ]- # 3 (H) - [ 0.363046670000000, 0.000000000000000, 0.221907600000000 ] - [ 0.000000000000000, 0.510495730000000, 0.000000000000000 ] - [ 0.135445950000000, 0.000000000000000, 0.426858120000000 ]- # 4 (H) - [ 0.363046670000000, 0.000000000000000, -0.221907600000000 ] - [ 0.000000000000000, 0.510495730000000, 0.000000000000000 ] - [ -0.135445950000000, 0.000000000000000, 0.426858120000000 ]- # 5 (Pb) - [ 3.201800770000000, 0.000000000000000, -0.047800020000000 ] - [ 0.000000000000000, 3.753643870000000, 0.000000000000000 ] - [ -0.058581020000000, 0.000000000000000, 2.992119320000000 ]- # 6 (Pb) - [ 3.201800770000000, 0.000000000000000, 0.047800020000000 ] - [ 0.000000000000000, 3.753643870000000, 0.000000000000000 ] - [ 0.058581020000000, 0.000000000000000, 2.992119320000000 ]- # 7 (Pb) - [ 3.201800770000000, 0.000000000000000, -0.047800020000000 ] - [ 0.000000000000000, 3.753643870000000, 0.000000000000000 ] - [ -0.058581020000000, 0.000000000000000, 2.992119320000000 ]- # 8 (Pb) - [ 3.201800770000000, 0.000000000000000, 0.047800020000000 ] - [ 0.000000000000000, 3.753643870000000, 0.000000000000000 ] - [ 0.058581020000000, 0.000000000000000, 2.992119320000000 ]- # 9 (Cl) - [ -1.578791120000000, 0.000000000000000, -0.007575020000000 ] - [ 0.000000000000000, -1.738324480000000, 0.000000000000000 ] - [ 0.132440580000000, 0.000000000000000, -1.978053210000000 ]- # 10 (Cl) - [ -1.578791120000000, 0.000000000000000, 0.007575020000000 ] - [ 0.000000000000000, -1.738324480000000, 0.000000000000000 ] - [ -0.132440580000000, 0.000000000000000, -1.978053210000000 ]- # 11 (Cl) - [ -1.578791120000000, 0.000000000000000, -0.007575020000000 ] - [ 0.000000000000000, -1.738324480000000, 0.000000000000000 ] - [ 0.132440580000000, 0.000000000000000, -1.978053210000000 ]- # 12 (Cl) - [ -1.578791120000000, 0.000000000000000, 0.007575020000000 ] - [ 0.000000000000000, -1.738324480000000, 0.000000000000000 ] - [ -0.132440580000000, 0.000000000000000, -1.978053210000000 ]- # 13 (O) - [ -1.986056330000000, 0.000000000000000, 0.303383530000000 ] - [ 0.000000000000000, -2.525815120000000, 0.000000000000000 ] - [ 0.458906160000000, 0.000000000000000, -1.440924240000000 ]- # 14 (O) - [ -1.986056330000000, 0.000000000000000, -0.303383530000000 ] - [ 0.000000000000000, -2.525815120000000, 0.000000000000000 ] - [ -0.458906160000000, 0.000000000000000, -1.440924240000000 ]- # 15 (O) - [ -1.986056330000000, 0.000000000000000, 0.303383530000000 ] - [ 0.000000000000000, -2.525815120000000, 0.000000000000000 ] - [ 0.458906160000000, 0.000000000000000, -1.440924240000000 ]- # 16 (O) - [ -1.986056330000000, 0.000000000000000, -0.303383530000000 ] - [ 0.000000000000000, -2.525815120000000, 0.000000000000000 ] - [ -0.458906160000000, 0.000000000000000, -1.440924240000000 ]dielectric_constant: - [ 4.569431320000000, 0.000000000000000, 0.000000000000000 ] - 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