# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a6090062-2393-4b2a-bcc6-809df8443f38/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 BaHBrO / Pnma (62) / materials id 643036](https://mdr.nims.go.jp/datasets/9ecba400-c4c5-427a-85a9-866e46f947b0) ## 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: - [ 7.493399430000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.343239089999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.457977290000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.303376720000000, 0.250000000000000, 0.405389360000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.803376720000000, 0.250000000000000, 0.094610640000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.696623280000000, 0.750000000000000, 0.594610640000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.196623280000000, 0.750000000000000, 0.905389360000000 ] mass: 137.327000 - symbol: H # 5 coordinates: [ 0.245575530000000, 0.250000000000000, 0.096022390000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.745575530000000, 0.250000000000000, 0.403977610000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.754424470000000, 0.750000000000000, 0.903977610000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.254424470000000, 0.750000000000000, 0.596022390000000 ] mass: 1.007940 - symbol: Br # 9 coordinates: [ 0.463012320000000, 0.750000000000000, 0.174940840000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.963012320000000, 0.750000000000000, 0.325059160000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.536987680000000, 0.250000000000000, 0.825059160000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.036987680000000, 0.250000000000000, 0.674940840000000 ] mass: 79.904000 - symbol: O # 13 coordinates: [ 0.141763750000000, 0.250000000000000, 0.039236460000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.641763750000000, 0.250000000000000, 0.460763540000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.858236250000000, 0.750000000000000, 0.960763540000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.358236250000000, 0.750000000000000, 0.539236460000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.133450780162135, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.230242908409631, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.095620785192965 ] # c*unit_cell: lattice: - [ 7.493399430000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.343239090000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.457977290000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.303376720000000, 0.250000000000000, 0.405389360000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.803376720000000, 0.250000000000000, 0.094610640000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.696623280000000, 0.750000000000000, 0.594610640000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.196623280000000, 0.750000000000000, 0.905389360000000 ] mass: 137.327000 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.245575530000000, 0.250000000000000, 0.096022390000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.745575530000000, 0.250000000000000, 0.403977610000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.754424470000000, 0.750000000000000, 0.903977610000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.254424470000000, 0.750000000000000, 0.596022390000000 ] mass: 1.007940 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.463012320000000, 0.750000000000000, 0.174940840000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.963012320000000, 0.750000000000000, 0.325059160000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.536987680000000, 0.250000000000000, 0.825059160000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.036987680000000, 0.250000000000000, 0.674940840000000 ] mass: 79.904000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.141763750000000, 0.250000000000000, 0.039236460000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.641763750000000, 0.250000000000000, 0.460763540000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.858236250000000, 0.750000000000000, 0.960763540000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.358236250000000, 0.750000000000000, 0.539236460000000 ] mass: 15.999400 reduced_to: 16supercell: lattice: - [ 14.986798860000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.029717269999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.457977290000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.151688360000000, 0.083333333333333, 0.405389360000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.651688360000000, 0.083333333333333, 0.405389360000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.151688360000000, 0.416666666666667, 0.405389360000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.651688360000000, 0.416666666666667, 0.405389360000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.151688360000000, 0.750000000000000, 0.405389360000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.651688360000000, 0.750000000000000, 0.405389360000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.401688360000000, 0.083333333333333, 0.094610640000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.901688360000000, 0.083333333333333, 0.094610640000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 9 coordinates: [ 0.401688360000000, 0.416666666666667, 0.094610640000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 10 coordinates: [ 0.901688360000000, 0.416666666666667, 0.094610640000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 11 coordinates: [ 0.401688360000000, 0.750000000000000, 0.094610640000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 12 coordinates: [ 0.901688360000000, 0.750000000000000, 0.094610640000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 13 coordinates: [ 0.348311640000000, 0.250000000000000, 0.594610640000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.848311640000000, 0.250000000000000, 0.594610640000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.348311640000000, 0.583333333333333, 0.594610640000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 16 coordinates: [ 0.848311640000000, 0.583333333333333, 0.594610640000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 17 coordinates: [ 0.348311640000000, 0.916666666666667, 0.594610640000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 18 coordinates: [ 0.848311640000000, 0.916666666666667, 0.594610640000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 19 coordinates: [ 0.098311640000000, 0.250000000000000, 0.905389360000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.598311640000000, 0.250000000000000, 0.905389360000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 21 coordinates: [ 0.098311640000000, 0.583333333333333, 0.905389360000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 22 coordinates: [ 0.598311640000000, 0.583333333333333, 0.905389360000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 23 coordinates: [ 0.098311640000000, 0.916666666666667, 0.905389360000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 24 coordinates: [ 0.598311640000000, 0.916666666666667, 0.905389360000000 ] mass: 137.327000 reduced_to: 19 - symbol: H # 25 coordinates: [ 0.122787765000000, 0.083333333333333, 0.096022390000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.622787765000000, 0.083333333333333, 0.096022390000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.122787765000000, 0.416666666666667, 0.096022390000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.622787765000000, 0.416666666666667, 0.096022390000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.122787765000000, 0.750000000000000, 0.096022390000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 30 coordinates: [ 0.622787765000000, 0.750000000000000, 0.096022390000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 31 coordinates: [ 0.372787765000000, 0.083333333333333, 0.403977610000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 32 coordinates: [ 0.872787765000000, 0.083333333333333, 0.403977610000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 33 coordinates: [ 0.372787765000000, 0.416666666666667, 0.403977610000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 34 coordinates: [ 0.872787765000000, 0.416666666666667, 0.403977610000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 35 coordinates: [ 0.372787765000000, 0.750000000000000, 0.403977610000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 36 coordinates: [ 0.872787765000000, 0.750000000000000, 0.403977610000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 37 coordinates: [ 0.377212235000000, 0.250000000000000, 0.903977610000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.877212235000000, 0.250000000000000, 0.903977610000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.377212235000000, 0.583333333333333, 0.903977610000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 40 coordinates: [ 0.877212235000000, 0.583333333333333, 0.903977610000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 41 coordinates: [ 0.377212235000000, 0.916666666666667, 0.903977610000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 42 coordinates: [ 0.877212235000000, 0.916666666666667, 0.903977610000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 43 coordinates: [ 0.127212235000000, 0.250000000000000, 0.596022390000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 44 coordinates: [ 0.627212235000000, 0.250000000000000, 0.596022390000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 45 coordinates: [ 0.127212235000000, 0.583333333333333, 0.596022390000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 46 coordinates: [ 0.627212235000000, 0.583333333333333, 0.596022390000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 47 coordinates: [ 0.127212235000000, 0.916666666666667, 0.596022390000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 48 coordinates: [ 0.627212235000000, 0.916666666666667, 0.596022390000000 ] mass: 1.007940 reduced_to: 43 - symbol: Br # 49 coordinates: [ 0.231506160000000, 0.250000000000000, 0.174940840000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.731506160000000, 0.250000000000000, 0.174940840000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.231506160000000, 0.583333333333333, 0.174940840000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.731506160000000, 0.583333333333333, 0.174940840000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.231506160000000, 0.916666666666667, 0.174940840000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 54 coordinates: [ 0.731506160000000, 0.916666666666667, 0.174940840000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 55 coordinates: [ 0.481506160000000, 0.250000000000000, 0.325059160000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 56 coordinates: [ 0.981506160000000, 0.250000000000000, 0.325059160000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 57 coordinates: [ 0.481506160000000, 0.583333333333333, 0.325059160000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 58 coordinates: [ 0.981506160000000, 0.583333333333333, 0.325059160000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 59 coordinates: [ 0.481506160000000, 0.916666666666667, 0.325059160000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 60 coordinates: [ 0.981506160000000, 0.916666666666667, 0.325059160000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 61 coordinates: [ 0.268493840000000, 0.083333333333333, 0.825059160000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.768493840000000, 0.083333333333333, 0.825059160000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 63 coordinates: [ 0.268493840000000, 0.416666666666667, 0.825059160000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 64 coordinates: [ 0.768493840000000, 0.416666666666667, 0.825059160000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 65 coordinates: [ 0.268493840000000, 0.750000000000000, 0.825059160000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 66 coordinates: [ 0.768493840000000, 0.750000000000000, 0.825059160000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 67 coordinates: [ 0.018493840000000, 0.083333333333333, 0.674940840000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 68 coordinates: [ 0.518493840000000, 0.083333333333333, 0.674940840000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 69 coordinates: [ 0.018493840000000, 0.416666666666667, 0.674940840000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 70 coordinates: [ 0.518493840000000, 0.416666666666667, 0.674940840000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 71 coordinates: [ 0.018493840000000, 0.750000000000000, 0.674940840000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 72 coordinates: [ 0.518493840000000, 0.750000000000000, 0.674940840000000 ] mass: 79.904000 reduced_to: 67 - symbol: O # 73 coordinates: [ 0.070881875000000, 0.083333333333333, 0.039236460000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.570881875000000, 0.083333333333333, 0.039236460000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.070881875000000, 0.416666666666667, 0.039236460000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.570881875000000, 0.416666666666667, 0.039236460000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.070881875000000, 0.750000000000000, 0.039236460000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.570881875000000, 0.750000000000000, 0.039236460000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.320881875000000, 0.083333333333333, 0.460763540000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.820881875000000, 0.083333333333333, 0.460763540000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.320881875000000, 0.416666666666667, 0.460763540000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 82 coordinates: [ 0.820881875000000, 0.416666666666667, 0.460763540000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 83 coordinates: [ 0.320881875000000, 0.750000000000000, 0.460763540000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 84 coordinates: [ 0.820881875000000, 0.750000000000000, 0.460763540000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 85 coordinates: [ 0.429118125000000, 0.250000000000000, 0.960763540000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.929118125000000, 0.250000000000000, 0.960763540000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.429118125000000, 0.583333333333333, 0.960763540000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.929118125000000, 0.583333333333333, 0.960763540000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.429118125000000, 0.916666666666667, 0.960763540000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 90 coordinates: [ 0.929118125000000, 0.916666666666667, 0.960763540000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 91 coordinates: [ 0.179118125000000, 0.250000000000000, 0.539236460000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.679118125000000, 0.250000000000000, 0.539236460000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.179118125000000, 0.583333333333333, 0.539236460000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 94 coordinates: [ 0.679118125000000, 0.583333333333333, 0.539236460000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 95 coordinates: [ 0.179118125000000, 0.916666666666667, 0.539236460000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 96 coordinates: [ 0.679118125000000, 0.916666666666667, 0.539236460000000 ] mass: 15.999400 reduced_to: 91born_effective_charge:- # 1 (Ba) - [ 2.584724330000000, 0.000000000000000, 0.052029850000000 ] - [ 0.000000000000000, 2.858558410000000, 0.000000000000000 ] - [ 0.053634020000000, 0.000000000000000, 2.408859860000000 ]- # 2 (Ba) - [ 2.584724330000000, 0.000000000000000, -0.052029850000000 ] - [ 0.000000000000000, 2.858558410000000, 0.000000000000000 ] - [ -0.053634020000000, 0.000000000000000, 2.408859860000000 ]- # 3 (Ba) - [ 2.584724330000000, 0.000000000000000, 0.052029850000000 ] - [ 0.000000000000000, 2.858558410000000, 0.000000000000000 ] - [ 0.053634020000000, 0.000000000000000, 2.408859860000000 ]- # 4 (Ba) - [ 2.584724330000000, 0.000000000000000, -0.052029850000000 ] - [ 0.000000000000000, 2.858558410000000, 0.000000000000000 ] - [ -0.053634020000000, 0.000000000000000, 2.408859860000000 ]- # 5 (H) - [ 0.277073240000000, 0.000000000000000, 0.023738620000000 ] - [ 0.000000000000000, 0.559399710000000, 0.000000000000000 ] - [ -0.025604470000000, 0.000000000000000, 0.270194450000000 ]- # 6 (H) - [ 0.277073240000000, 0.000000000000000, -0.023738620000000 ] - [ 0.000000000000000, 0.559399710000000, 0.000000000000000 ] - [ 0.025604470000000, 0.000000000000000, 0.270194450000000 ]- # 7 (H) - [ 0.277073240000000, 0.000000000000000, 0.023738620000000 ] - [ 0.000000000000000, 0.559399710000000, 0.000000000000000 ] - [ -0.025604470000000, 0.000000000000000, 0.270194450000000 ]- # 8 (H) - [ 0.277073240000000, 0.000000000000000, -0.023738620000000 ] - [ 0.000000000000000, 0.559399710000000, 0.000000000000000 ] - [ 0.025604470000000, 0.000000000000000, 0.270194450000000 ]- # 9 (Br) - [ -1.195197160000000, 0.000000000000000, 0.088857560000000 ] - [ 0.000000000000000, -1.397682580000000, 0.000000000000000 ] - [ 0.108563590000000, 0.000000000000000, -1.226967490000000 ]- # 10 (Br) - [ -1.195197160000000, 0.000000000000000, -0.088857560000000 ] - [ 0.000000000000000, -1.397682580000000, 0.000000000000000 ] - [ -0.108563590000000, 0.000000000000000, -1.226967490000000 ]- # 11 (Br) - [ -1.195197160000000, 0.000000000000000, 0.088857560000000 ] - [ 0.000000000000000, -1.397682580000000, 0.000000000000000 ] - [ 0.108563590000000, 0.000000000000000, -1.226967490000000 ]- # 12 (Br) - [ -1.195197160000000, 0.000000000000000, -0.088857560000000 ] - [ 0.000000000000000, -1.397682580000000, 0.000000000000000 ] - [ -0.108563590000000, 0.000000000000000, -1.226967490000000 ]- # 13 (O) - [ -1.666600420000000, 0.000000000000000, 0.223894050000000 ] - [ 0.000000000000000, -2.020275540000000, 0.000000000000000 ] - [ 0.283060460000000, 0.000000000000000, -1.452086820000000 ]- # 14 (O) - [ -1.666600420000000, 0.000000000000000, -0.223894050000000 ] - [ 0.000000000000000, -2.020275540000000, 0.000000000000000 ] - [ -0.283060460000000, 0.000000000000000, -1.452086820000000 ]- # 15 (O) - [ -1.666600420000000, 0.000000000000000, 0.223894050000000 ] - [ 0.000000000000000, -2.020275540000000, 0.000000000000000 ] - [ 0.283060460000000, 0.000000000000000, -1.452086820000000 ]- # 16 (O) - [ -1.666600420000000, 0.000000000000000, -0.223894050000000 ] - [ 0.000000000000000, -2.020275540000000, 0.000000000000000 ] - [ -0.283060460000000, 0.000000000000000, -1.452086820000000 ]dielectric_constant: - [ 3.344773410000000, 0.000000000000000, 0.000000000000000 ] - 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