# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7e2fda5a-5ccd-4678-ba30-d495fb59369d/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 HPbBrO / Pnma (62) / materials id 643727](https://mdr.nims.go.jp/datasets/ffd0206d-c167-4fb8-9033-4d9016021018) ## 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: - [ 7.294000860000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.051537659999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.002008410000000 ] # c points: - symbol: H # 1 coordinates: [ 0.210542160000000, 0.750000000000000, 0.114645340000000 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.710542160000000, 0.750000000000000, 0.385354660000000 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.789457840000000, 0.250000000000000, 0.885354660000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.289457840000000, 0.250000000000000, 0.614645340000000 ] mass: 1.007940 - symbol: Pb # 5 coordinates: [ 0.302746940000000, 0.750000000000000, 0.414018730000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.802746940000000, 0.750000000000000, 0.085981270000000 ] mass: 207.200000 - symbol: Pb # 7 coordinates: [ 0.697253060000000, 0.250000000000000, 0.585981270000000 ] mass: 207.200000 - symbol: Pb # 8 coordinates: [ 0.197253060000000, 0.250000000000000, 0.914018730000000 ] mass: 207.200000 - symbol: Br # 9 coordinates: [ 0.443544650000000, 0.250000000000000, 0.178842470000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.943544650000000, 0.250000000000000, 0.321157530000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.556455350000000, 0.750000000000000, 0.821157530000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.056455350000000, 0.750000000000000, 0.678842470000000 ] mass: 79.904000 - symbol: O # 13 coordinates: [ 0.124669470000000, 0.750000000000000, 0.038792630000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.624669470000000, 0.750000000000000, 0.461207370000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.875330530000000, 0.250000000000000, 0.961207370000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.375330530000000, 0.250000000000000, 0.538792630000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.137098969302836, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.246819870360035, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.099979919932901 ] # c*unit_cell: lattice: - [ 7.294000860000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.051537660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.002008410000000 ] # c points: - symbol: H # 1 coordinates: [ 0.210542160000000, 0.750000000000000, 0.114645340000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.710542160000000, 0.750000000000000, 0.385354660000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.789457840000000, 0.250000000000000, 0.885354660000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.289457840000000, 0.250000000000000, 0.614645340000000 ] mass: 1.007940 reduced_to: 4 - symbol: Pb # 5 coordinates: [ 0.302746940000000, 0.750000000000000, 0.414018730000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.802746940000000, 0.750000000000000, 0.085981270000000 ] mass: 207.200000 reduced_to: 6 - symbol: Pb # 7 coordinates: [ 0.697253060000000, 0.250000000000000, 0.585981270000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 8 coordinates: [ 0.197253060000000, 0.250000000000000, 0.914018730000000 ] mass: 207.200000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.443544650000000, 0.250000000000000, 0.178842470000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.943544650000000, 0.250000000000000, 0.321157530000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.556455350000000, 0.750000000000000, 0.821157530000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.056455350000000, 0.750000000000000, 0.678842470000000 ] mass: 79.904000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.124669470000000, 0.750000000000000, 0.038792630000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.624669470000000, 0.750000000000000, 0.461207370000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.875330530000000, 0.250000000000000, 0.961207370000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.375330530000000, 0.250000000000000, 0.538792630000000 ] mass: 15.999400 reduced_to: 16supercell: lattice: - [ 14.588001719999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.154612980000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.002008410000000 ] # c points: - symbol: H # 1 coordinates: [ 0.105271080000000, 0.250000000000000, 0.114645340000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.605271080000000, 0.250000000000000, 0.114645340000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.105271080000000, 0.583333333333333, 0.114645340000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 4 coordinates: [ 0.605271080000000, 0.583333333333333, 0.114645340000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 5 coordinates: [ 0.105271080000000, 0.916666666666667, 0.114645340000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 6 coordinates: [ 0.605271080000000, 0.916666666666667, 0.114645340000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 7 coordinates: [ 0.355271080000000, 0.250000000000000, 0.385354660000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.855271080000000, 0.250000000000000, 0.385354660000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 9 coordinates: [ 0.355271080000000, 0.583333333333333, 0.385354660000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 10 coordinates: [ 0.855271080000000, 0.583333333333333, 0.385354660000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 11 coordinates: [ 0.355271080000000, 0.916666666666667, 0.385354660000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 12 coordinates: [ 0.855271080000000, 0.916666666666667, 0.385354660000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 13 coordinates: [ 0.394728920000000, 0.083333333333333, 0.885354660000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.894728920000000, 0.083333333333333, 0.885354660000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 15 coordinates: [ 0.394728920000000, 0.416666666666667, 0.885354660000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 16 coordinates: [ 0.894728920000000, 0.416666666666667, 0.885354660000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 17 coordinates: [ 0.394728920000000, 0.750000000000000, 0.885354660000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 18 coordinates: [ 0.894728920000000, 0.750000000000000, 0.885354660000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 19 coordinates: [ 0.144728920000000, 0.083333333333333, 0.614645340000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.644728920000000, 0.083333333333333, 0.614645340000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 21 coordinates: [ 0.144728920000000, 0.416666666666667, 0.614645340000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 22 coordinates: [ 0.644728920000000, 0.416666666666667, 0.614645340000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 23 coordinates: [ 0.144728920000000, 0.750000000000000, 0.614645340000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 24 coordinates: [ 0.644728920000000, 0.750000000000000, 0.614645340000000 ] mass: 1.007940 reduced_to: 19 - symbol: Pb # 25 coordinates: [ 0.151373470000000, 0.250000000000000, 0.414018730000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.651373470000000, 0.250000000000000, 0.414018730000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 27 coordinates: [ 0.151373470000000, 0.583333333333333, 0.414018730000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 28 coordinates: [ 0.651373470000000, 0.583333333333333, 0.414018730000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 29 coordinates: [ 0.151373470000000, 0.916666666666667, 0.414018730000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 30 coordinates: [ 0.651373470000000, 0.916666666666667, 0.414018730000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 31 coordinates: [ 0.401373470000000, 0.250000000000000, 0.085981270000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 32 coordinates: [ 0.901373470000000, 0.250000000000000, 0.085981270000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 33 coordinates: [ 0.401373470000000, 0.583333333333333, 0.085981270000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 34 coordinates: [ 0.901373470000000, 0.583333333333333, 0.085981270000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 35 coordinates: [ 0.401373470000000, 0.916666666666667, 0.085981270000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 36 coordinates: [ 0.901373470000000, 0.916666666666667, 0.085981270000000 ] mass: 207.200000 reduced_to: 31 - symbol: Pb # 37 coordinates: [ 0.348626530000000, 0.083333333333333, 0.585981270000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 38 coordinates: [ 0.848626530000000, 0.083333333333333, 0.585981270000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 39 coordinates: [ 0.348626530000000, 0.416666666666667, 0.585981270000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 40 coordinates: [ 0.848626530000000, 0.416666666666667, 0.585981270000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 41 coordinates: [ 0.348626530000000, 0.750000000000000, 0.585981270000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 42 coordinates: [ 0.848626530000000, 0.750000000000000, 0.585981270000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 43 coordinates: [ 0.098626530000000, 0.083333333333333, 0.914018730000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 44 coordinates: [ 0.598626530000000, 0.083333333333333, 0.914018730000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 45 coordinates: [ 0.098626530000000, 0.416666666666667, 0.914018730000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 46 coordinates: [ 0.598626530000000, 0.416666666666667, 0.914018730000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 47 coordinates: [ 0.098626530000000, 0.750000000000000, 0.914018730000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 48 coordinates: [ 0.598626530000000, 0.750000000000000, 0.914018730000000 ] mass: 207.200000 reduced_to: 43 - symbol: Br # 49 coordinates: [ 0.221772325000000, 0.083333333333333, 0.178842470000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.721772325000000, 0.083333333333333, 0.178842470000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.221772325000000, 0.416666666666667, 0.178842470000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.721772325000000, 0.416666666666667, 0.178842470000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.221772325000000, 0.750000000000000, 0.178842470000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 54 coordinates: [ 0.721772325000000, 0.750000000000000, 0.178842470000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 55 coordinates: [ 0.471772325000000, 0.083333333333333, 0.321157530000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 56 coordinates: [ 0.971772325000000, 0.083333333333333, 0.321157530000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 57 coordinates: [ 0.471772325000000, 0.416666666666667, 0.321157530000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 58 coordinates: [ 0.971772325000000, 0.416666666666667, 0.321157530000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 59 coordinates: [ 0.471772325000000, 0.750000000000000, 0.321157530000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 60 coordinates: [ 0.971772325000000, 0.750000000000000, 0.321157530000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 61 coordinates: [ 0.278227675000000, 0.250000000000000, 0.821157530000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.778227675000000, 0.250000000000000, 0.821157530000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 63 coordinates: [ 0.278227675000000, 0.583333333333333, 0.821157530000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 64 coordinates: [ 0.778227675000000, 0.583333333333333, 0.821157530000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 65 coordinates: [ 0.278227675000000, 0.916666666666667, 0.821157530000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 66 coordinates: [ 0.778227675000000, 0.916666666666667, 0.821157530000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 67 coordinates: [ 0.028227675000000, 0.250000000000000, 0.678842470000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 68 coordinates: [ 0.528227675000000, 0.250000000000000, 0.678842470000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 69 coordinates: [ 0.028227675000000, 0.583333333333333, 0.678842470000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 70 coordinates: [ 0.528227675000000, 0.583333333333333, 0.678842470000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 71 coordinates: [ 0.028227675000000, 0.916666666666667, 0.678842470000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 72 coordinates: [ 0.528227675000000, 0.916666666666667, 0.678842470000000 ] mass: 79.904000 reduced_to: 67 - symbol: O # 73 coordinates: [ 0.062334735000000, 0.250000000000000, 0.038792630000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.562334735000000, 0.250000000000000, 0.038792630000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.062334735000000, 0.583333333333333, 0.038792630000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.562334735000000, 0.583333333333333, 0.038792630000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.062334735000000, 0.916666666666667, 0.038792630000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.562334735000000, 0.916666666666667, 0.038792630000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.312334735000000, 0.250000000000000, 0.461207370000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.812334735000000, 0.250000000000000, 0.461207370000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.312334735000000, 0.583333333333333, 0.461207370000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 82 coordinates: [ 0.812334735000000, 0.583333333333333, 0.461207370000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 83 coordinates: [ 0.312334735000000, 0.916666666666667, 0.461207370000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 84 coordinates: [ 0.812334735000000, 0.916666666666667, 0.461207370000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 85 coordinates: [ 0.437665265000000, 0.083333333333333, 0.961207370000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.937665265000000, 0.083333333333333, 0.961207370000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.437665265000000, 0.416666666666667, 0.961207370000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.937665265000000, 0.416666666666667, 0.961207370000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.437665265000000, 0.750000000000000, 0.961207370000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 90 coordinates: [ 0.937665265000000, 0.750000000000000, 0.961207370000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 91 coordinates: [ 0.187665265000000, 0.083333333333333, 0.538792630000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.687665265000000, 0.083333333333333, 0.538792630000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.187665265000000, 0.416666666666667, 0.538792630000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 94 coordinates: [ 0.687665265000000, 0.416666666666667, 0.538792630000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 95 coordinates: [ 0.187665265000000, 0.750000000000000, 0.538792630000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 96 coordinates: [ 0.687665265000000, 0.750000000000000, 0.538792630000000 ] mass: 15.999400 reduced_to: 91born_effective_charge:- # 1 (H) - [ 0.411977300000000, 0.000000000000000, 0.218839970000000 ] - [ 0.000000000000000, 0.532982690000000, 0.000000000000000 ] - [ 0.152530080000000, 0.000000000000000, 0.362932150000000 ]- # 2 (H) - [ 0.411977300000000, 0.000000000000000, -0.218839970000000 ] - [ 0.000000000000000, 0.532982690000000, 0.000000000000000 ] - [ -0.152530080000000, 0.000000000000000, 0.362932150000000 ]- # 3 (H) - [ 0.411977300000000, 0.000000000000000, 0.218839970000000 ] - [ 0.000000000000000, 0.532982690000000, 0.000000000000000 ] - [ 0.152530080000000, 0.000000000000000, 0.362932150000000 ]- # 4 (H) - [ 0.411977300000000, 0.000000000000000, -0.218839970000000 ] - [ 0.000000000000000, 0.532982690000000, 0.000000000000000 ] - [ -0.152530080000000, 0.000000000000000, 0.362932150000000 ]- # 5 (Pb) - [ 3.302916130000000, 0.000000000000000, 0.058782330000000 ] - [ 0.000000000000000, 3.855430530000000, 0.000000000000000 ] - [ 0.045572550000000, 0.000000000000000, 3.170969600000000 ]- # 6 (Pb) - [ 3.302916130000001, 0.000000000000000, -0.058782330000000 ] - [ 0.000000000000000, 3.855430530000000, 0.000000000000000 ] - [ -0.045572550000000, 0.000000000000000, 3.170969600000000 ]- # 7 (Pb) - [ 3.302916130000001, 0.000000000000000, 0.058782330000000 ] - [ 0.000000000000000, 3.855430530000000, 0.000000000000000 ] - [ 0.045572550000000, 0.000000000000000, 3.170969600000000 ]- # 8 (Pb) - [ 3.302916130000001, 0.000000000000000, -0.058782330000000 ] - [ 0.000000000000000, 3.855430530000000, 0.000000000000000 ] - [ -0.045572550000000, 0.000000000000000, 3.170969600000000 ]- # 9 (Br) - [ -1.581181350000000, 0.000000000000000, 0.058098890000000 ] - [ 0.000000000000000, -1.744177350000000, 0.000000000000000 ] - [ 0.151528320000000, 0.000000000000000, -2.026857550000000 ]- # 10 (Br) - [ -1.581181350000000, 0.000000000000000, -0.058098890000000 ] - [ 0.000000000000000, -1.744177350000000, 0.000000000000000 ] - [ -0.151528320000000, 0.000000000000000, -2.026857550000000 ]- # 11 (Br) - [ -1.581181350000000, 0.000000000000000, 0.058098890000000 ] - [ 0.000000000000000, -1.744177350000000, 0.000000000000000 ] - [ 0.151528320000000, 0.000000000000000, -2.026857550000000 ]- # 12 (Br) - [ -1.581181350000000, 0.000000000000000, -0.058098890000000 ] - [ 0.000000000000000, -1.744177350000000, 0.000000000000000 ] - [ -0.151528320000000, 0.000000000000000, -2.026857550000000 ]- # 13 (O) - [ -2.133712080000000, 0.000000000000000, 0.357989360000000 ] - [ 0.000000000000000, -2.644235870000000, 0.000000000000000 ] - [ 0.518247110000000, 0.000000000000000, -1.507044190000000 ]- # 14 (O) - [ -2.133712080000000, 0.000000000000000, -0.357989360000000 ] - [ 0.000000000000000, -2.644235870000000, 0.000000000000000 ] - [ -0.518247110000000, 0.000000000000000, -1.507044190000000 ]- # 15 (O) - [ -2.133712080000000, 0.000000000000000, 0.357989360000000 ] - [ 0.000000000000000, -2.644235870000000, 0.000000000000000 ] - [ 0.518247110000000, 0.000000000000000, -1.507044190000000 ]- # 16 (O) - [ -2.133712080000000, 0.000000000000000, -0.357989360000000 ] - [ 0.000000000000000, -2.644235870000000, 0.000000000000000 ] - [ -0.518247110000000, 0.000000000000000, -1.507044190000000 ]dielectric_constant: - [ 5.121812340000000, 0.000000000000000, 0.000000000000000 ] - 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