# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/21afc0c9-a035-4651-a68a-0021aa34beb4/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 Li6Br3N / P2_1/c (14) / materials id 569085](https://mdr.nims.go.jp/datasets/9d720fc8-9f78-49af-a828-cebbcb9c4a3e) ## 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: - [ 6.160596950000000, 0.000000000000000, -0.010803390000000 ] # a - [ 0.000000000000000, 6.297612370000000, 0.000000000000000 ] # b - [ -6.122460990000000, 0.000000000000000, 8.859034120000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.704454010000000, 0.570754090000000, 0.299741300000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.772216870000000, 0.163753310000000, 0.029758590000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.227783130000000, 0.836246690000000, 0.970241410000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.772216870000000, 0.336246690000000, 0.529758590000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.227783130000000, 0.663753310000000, 0.470241410000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.085051830000000, 0.238732830000000, 0.923774680000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.295545990000000, 0.070754090000000, 0.200258700000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.085051830000000, 0.261267170000000, 0.423774680000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.295545990000000, 0.429245910000000, 0.700258700000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.704454010000000, 0.929245910000000, 0.799741300000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.914948170000000, 0.761267170000000, 0.076225320000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.914948170000000, 0.738732830000000, 0.576225320000000 ] mass: 6.941000 - symbol: Br # 13 coordinates: [ 0.746621100000000, 0.522176960000000, 0.741184380000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.253378900000000, 0.477823040000000, 0.258815620000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.746621100000000, 0.977823040000000, 0.241184380000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.253378900000000, 0.022176960000000, 0.758815620000000 ] mass: 79.904000 - symbol: Br # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 - symbol: N # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.162518893368838, 0.000000000000000, 0.112316486347236 ] # a* - [ 0.000000000000000, 0.158790338504115, 0.000000000000000 ] # b* - [ 0.000198188082769, 0.000000000000000, 0.113016090156501 ] # c*unit_cell: lattice: - [ 6.160596950000000, 0.000000000000000, -0.010803390000000 ] # a - [ 0.000000000000000, 6.297612370000000, 0.000000000000000 ] # b - [ -6.122460990000000, 0.000000000000000, 8.859034120000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.704454010000000, 0.570754090000000, 0.299741300000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.772216870000000, 0.163753310000000, 0.029758590000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.227783130000000, 0.836246690000000, 0.970241410000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.772216870000000, 0.336246690000000, 0.529758590000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.227783130000000, 0.663753310000000, 0.470241410000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.085051830000000, 0.238732830000000, 0.923774680000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.295545990000000, 0.070754090000000, 0.200258700000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.085051830000000, 0.261267170000000, 0.423774680000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.295545990000000, 0.429245910000000, 0.700258700000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.704454010000000, 0.929245910000000, 0.799741300000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.914948170000000, 0.761267170000000, 0.076225320000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.914948170000000, 0.738732830000000, 0.576225320000000 ] mass: 6.941000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.746621100000000, 0.522176960000000, 0.741184380000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.253378900000000, 0.477823040000000, 0.258815620000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.746621100000000, 0.977823040000000, 0.241184380000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.253378900000000, 0.022176960000000, 0.758815620000000 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 18 - symbol: N # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 20supercell: lattice: - [ 12.321193900000001, 0.000000000000000, -0.021606780000000 ] # a - [ 0.000000000000000, 12.595224740000001, 0.000000000000000 ] # b - [ -6.122460990000000, 0.000000000000000, 8.859034120000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.352227005000000, 0.285377045000000, 0.299741300000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.852227005000000, 0.285377045000000, 0.299741300000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.352227005000000, 0.785377045000000, 0.299741300000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.852227005000000, 0.785377045000000, 0.299741300000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.386108435000000, 0.081876655000000, 0.029758590000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.886108435000000, 0.081876655000000, 0.029758590000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.386108435000000, 0.581876655000000, 0.029758590000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.886108435000000, 0.581876655000000, 0.029758590000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.113891565000000, 0.418123345000000, 0.970241410000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.613891565000000, 0.418123345000000, 0.970241410000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.113891565000000, 0.918123345000000, 0.970241410000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.613891565000000, 0.918123345000000, 0.970241410000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.386108435000000, 0.168123345000000, 0.529758590000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.886108435000000, 0.168123345000000, 0.529758590000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.386108435000000, 0.668123345000000, 0.529758590000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.886108435000000, 0.668123345000000, 0.529758590000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.113891565000000, 0.331876655000000, 0.470241410000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.613891565000000, 0.331876655000000, 0.470241410000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.113891565000000, 0.831876655000000, 0.470241410000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.613891565000000, 0.831876655000000, 0.470241410000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.042525915000000, 0.119366415000000, 0.923774680000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.542525915000000, 0.119366415000000, 0.923774680000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.042525915000000, 0.619366415000000, 0.923774680000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 24 coordinates: [ 0.542525915000000, 0.619366415000000, 0.923774680000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 25 coordinates: [ 0.147772995000000, 0.035377045000000, 0.200258700000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.647772995000000, 0.035377045000000, 0.200258700000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.147772995000000, 0.535377045000000, 0.200258700000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.647772995000000, 0.535377045000000, 0.200258700000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.042525915000000, 0.130633585000000, 0.423774680000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.542525915000000, 0.130633585000000, 0.423774680000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.042525915000000, 0.630633585000000, 0.423774680000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 32 coordinates: [ 0.542525915000000, 0.630633585000000, 0.423774680000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 33 coordinates: [ 0.147772995000000, 0.214622955000000, 0.700258700000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.647772995000000, 0.214622955000000, 0.700258700000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.147772995000000, 0.714622955000000, 0.700258700000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 36 coordinates: [ 0.647772995000000, 0.714622955000000, 0.700258700000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 37 coordinates: [ 0.352227005000000, 0.464622955000000, 0.799741300000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.852227005000000, 0.464622955000000, 0.799741300000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.352227005000000, 0.964622955000000, 0.799741300000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.852227005000000, 0.964622955000000, 0.799741300000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 41 coordinates: [ 0.457474085000000, 0.380633585000000, 0.076225320000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 42 coordinates: [ 0.957474085000000, 0.380633585000000, 0.076225320000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 43 coordinates: [ 0.457474085000000, 0.880633585000000, 0.076225320000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 44 coordinates: [ 0.957474085000000, 0.880633585000000, 0.076225320000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 45 coordinates: [ 0.457474085000000, 0.369366415000000, 0.576225320000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 46 coordinates: [ 0.957474085000000, 0.369366415000000, 0.576225320000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 47 coordinates: [ 0.457474085000000, 0.869366415000000, 0.576225320000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 48 coordinates: [ 0.957474085000000, 0.869366415000000, 0.576225320000000 ] mass: 6.941000 reduced_to: 45 - symbol: Br # 49 coordinates: [ 0.373310550000000, 0.261088480000000, 0.741184380000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.873310550000000, 0.261088480000000, 0.741184380000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.373310550000000, 0.761088480000000, 0.741184380000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.873310550000000, 0.761088480000000, 0.741184380000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.126689450000000, 0.238911520000000, 0.258815620000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.626689450000000, 0.238911520000000, 0.258815620000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 55 coordinates: [ 0.126689450000000, 0.738911520000000, 0.258815620000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 56 coordinates: [ 0.626689450000000, 0.738911520000000, 0.258815620000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 57 coordinates: [ 0.373310550000000, 0.488911520000000, 0.241184380000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.873310550000000, 0.488911520000000, 0.241184380000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.373310550000000, 0.988911520000000, 0.241184380000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 60 coordinates: [ 0.873310550000000, 0.988911520000000, 0.241184380000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 61 coordinates: [ 0.126689450000000, 0.011088480000000, 0.758815620000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.626689450000000, 0.011088480000000, 0.758815620000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 63 coordinates: [ 0.126689450000000, 0.511088480000000, 0.758815620000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 64 coordinates: [ 0.626689450000000, 0.511088480000000, 0.758815620000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 65 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 67 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 68 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 69 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 70 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 72 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 69 - symbol: N # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 77 - symbol: N # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 77born_effective_charge:- # 1 (Li) - [ 1.016995270000000, 0.104472340000000, 0.021252030000000 ] - [ 0.095056010000000, 0.969528990000000, -0.036908420000000 ] - [ 0.010075180000000, -0.065629130000000, 1.078101750000000 ]- # 2 (Li) - [ 1.070069580000000, -0.041752160000000, 0.045112510000000 ] - [ -0.042609130000000, 1.031795110000000, 0.001234840000000 ] - [ 0.023502200000000, 0.006328630000000, 1.022657660000000 ]- # 3 (Li) - [ 1.070069580000000, -0.041752160000000, 0.045112510000000 ] - [ -0.042609130000000, 1.031795110000000, 0.001234840000000 ] - [ 0.023502200000000, 0.006328630000000, 1.022657660000000 ]- # 4 (Li) - [ 1.070069580000000, 0.041752160000000, 0.045112510000000 ] - [ 0.042609130000000, 1.031795110000000, -0.001234840000000 ] - [ 0.023502200000000, -0.006328630000000, 1.022657660000000 ]- # 5 (Li) - [ 1.070069580000000, 0.041752160000000, 0.045112510000000 ] - [ 0.042609130000000, 1.031795110000000, -0.001234840000000 ] - [ 0.023502200000000, -0.006328630000000, 1.022657660000000 ]- # 6 (Li) - [ 1.043067630000000, 0.009820910000000, -0.042045200000000 ] - [ 0.022646440000000, 1.102027100000000, -0.046686750000000 ] - [ -0.048049570000000, -0.042015260000000, 0.972471100000000 ]- # 7 (Li) - [ 1.016995270000000, -0.104472340000000, 0.021252030000000 ] - [ -0.095056010000000, 0.969528990000000, 0.036908420000000 ] - [ 0.010075180000000, 0.065629130000000, 1.078101750000000 ]- # 8 (Li) - [ 1.043067630000000, -0.009820910000000, -0.042045200000000 ] - [ -0.022646440000000, 1.102027100000000, 0.046686750000000 ] - [ -0.048049570000000, 0.042015260000000, 0.972471100000000 ]- # 9 (Li) - [ 1.016995270000000, 0.104472340000000, 0.021252030000000 ] - [ 0.095056010000000, 0.969528990000000, -0.036908420000000 ] - [ 0.010075180000000, -0.065629130000000, 1.078101750000000 ]- # 10 (Li) - [ 1.016995270000000, -0.104472340000000, 0.021252030000000 ] - [ -0.095056010000000, 0.969528990000000, 0.036908420000000 ] - [ 0.010075180000000, 0.065629130000000, 1.078101750000000 ]- # 11 (Li) - [ 1.043067630000000, 0.009820910000000, -0.042045200000000 ] - [ 0.022646440000000, 1.102027100000000, -0.046686750000000 ] - [ -0.048049570000000, -0.042015260000000, 0.972471100000000 ]- # 12 (Li) - [ 1.043067630000000, -0.009820910000000, -0.042045200000000 ] - [ -0.022646440000000, 1.102027100000000, 0.046686750000000 ] - [ -0.048049570000000, 0.042015260000000, 0.972471100000000 ]- # 13 (Br) - [ -1.303405330000000, 0.076498460000000, -0.050650040000000 ] - [ 0.008856530000000, -1.315083180000000, -0.002297490000000 ] - [ 0.048074350000000, 0.078873990000000, -1.240966260000000 ]- # 14 (Br) - [ -1.303405330000000, 0.076498460000000, -0.050650040000000 ] - [ 0.008856530000000, -1.315083180000000, -0.002297490000000 ] - [ 0.048074350000000, 0.078873990000000, -1.240966260000000 ]- # 15 (Br) - [ -1.303405330000000, -0.076498460000000, -0.050650040000000 ] - [ -0.008856530000000, -1.315083180000000, 0.002297490000000 ] - [ 0.048074350000000, -0.078873990000000, -1.240966260000000 ]- # 16 (Br) - [ -1.303405330000000, -0.076498460000000, -0.050650040000000 ] - [ -0.008856530000000, -1.315083180000000, 0.002297490000000 ] - [ 0.048074350000000, -0.078873990000000, -1.240966260000000 ]- # 17 (Br) - [ -1.192160550000000, 0.001752950000000, -0.001653120000000 ] - [ 0.027400230000000, -1.275206430000000, -0.122498220000000 ] - [ -0.058240170000000, -0.106146240000000, -1.249865880000000 ]- # 18 (Br) - [ -1.192160550000000, -0.001752950000000, -0.001653120000000 ] - [ -0.027400230000000, -1.275206430000000, 0.122498220000000 ] - [ -0.058240170000000, 0.106146240000000, -1.249865880000000 ]- # 19 (N) - [ -2.461293740000000, 0.056874050000000, 0.054314540000000 ] - [ -0.017184320000000, -2.301329590000000, 0.009226070000000 ] - [ -0.008964170000000, 0.089591060000000, -2.414662620000000 ]- # 20 (N) - [ -2.461293740000000, -0.056874050000000, 0.054314540000000 ] - [ 0.017184320000000, -2.301329590000000, -0.009226070000000 ] - [ -0.008964170000000, -0.089591060000000, -2.414662620000000 ]dielectric_constant: - [ 3.869766960000000, 0.000000000000000, 0.013393540000000 ] - [ 0.000000000000000, 3.897000890000000, 0.000000000000000 ] - 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