# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/80be3f54-43b2-481c-95c8-2bab2828ce08/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 LiGaBr3 / P2_1/m (11) / materials id 28327](https://mdr.nims.go.jp/datasets/081744a2-427c-4261-a4da-b6461f1e98ee) ## 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/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.514009400000000, 0.000000000000000, 0.018148990000000 ] # a - [ 0.000000000000000, 10.276884880000001, 0.000000000000000 ] # b - [ -0.484828610000000, 0.000000000000000, 7.911858500000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Ga # 5 coordinates: [ 0.975946780000000, 0.750000000000000, 0.460137700000000 ] mass: 69.723000 - symbol: Ga # 6 coordinates: [ 0.134601190000000, 0.250000000000000, 0.256595910000000 ] mass: 69.723000 - symbol: Ga # 7 coordinates: [ 0.024053220000000, 0.250000000000000, 0.539862300000000 ] mass: 69.723000 - symbol: Ga # 8 coordinates: [ 0.865398810000000, 0.750000000000000, 0.743404090000000 ] mass: 69.723000 - symbol: Br # 9 coordinates: [ 0.340806380000000, 0.432534530000000, 0.184206560000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.659193620000000, 0.567465470000000, 0.815793440000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.340806380000000, 0.067465470000000, 0.184206560000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.660187590000000, 0.250000000000000, 0.571276080000000 ] mass: 79.904000 - symbol: Br # 13 coordinates: [ 0.828876130000000, 0.934478060000000, 0.308412980000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.171123870000000, 0.434478060000000, 0.691587020000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.171123870000000, 0.065521940000000, 0.691587020000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.828876130000000, 0.565521940000000, 0.308412980000000 ] mass: 79.904000 - symbol: Br # 17 coordinates: [ 0.659193620000000, 0.932534530000000, 0.815793440000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.865616340000000, 0.250000000000000, 0.037041590000000 ] mass: 79.904000 - symbol: Br # 19 coordinates: [ 0.134383660000000, 0.750000000000000, 0.962958410000000 ] mass: 79.904000 - symbol: Br # 20 coordinates: [ 0.339812410000000, 0.750000000000000, 0.428723920000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.153489078106673, 0.000000000000000, 0.009405615177349 ] # a* - [ 0.000000000000000, 0.097305750884309, 0.000000000000000 ] # b* - [ -0.000352088165337, 0.000000000000000, 0.126370978144288 ] # c*unit_cell: lattice: - [ 6.514009400000000, 0.000000000000000, 0.018148990000000 ] # a - [ 0.000000000000000, 10.276884880000001, 0.000000000000000 ] # b - [ -0.484828610000000, 0.000000000000000, 7.911858500000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.975946780000000, 0.750000000000000, 0.460137700000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.134601190000000, 0.250000000000000, 0.256595910000000 ] mass: 69.723000 reduced_to: 6 - symbol: Ga # 7 coordinates: [ 0.024053220000000, 0.250000000000000, 0.539862300000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.865398810000000, 0.750000000000000, 0.743404090000000 ] mass: 69.723000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.340806380000000, 0.432534530000000, 0.184206560000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.659193620000000, 0.567465470000000, 0.815793440000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.340806380000000, 0.067465470000000, 0.184206560000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.660187590000000, 0.250000000000000, 0.571276080000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.828876130000000, 0.934478060000000, 0.308412980000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.171123870000000, 0.434478060000000, 0.691587020000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.171123870000000, 0.065521940000000, 0.691587020000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.828876130000000, 0.565521940000000, 0.308412980000000 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.659193620000000, 0.932534530000000, 0.815793440000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.865616340000000, 0.250000000000000, 0.037041590000000 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.134383660000000, 0.750000000000000, 0.962958410000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.339812410000000, 0.750000000000000, 0.428723920000000 ] mass: 79.904000 reduced_to: 20supercell: lattice: - [ 13.028018800000000, 0.000000000000000, 0.036297980000000 ] # a - [ 0.000000000000000, 10.276884880000001, 0.000000000000000 ] # b - [ -0.969657220000000, 0.000000000000000, 15.823717000000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Ga # 17 coordinates: [ 0.487973390000000, 0.750000000000000, 0.230068850000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.987973390000000, 0.750000000000000, 0.230068850000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 19 coordinates: [ 0.487973390000000, 0.750000000000000, 0.730068850000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 20 coordinates: [ 0.987973390000000, 0.750000000000000, 0.730068850000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 21 coordinates: [ 0.067300595000000, 0.250000000000000, 0.128297955000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 22 coordinates: [ 0.567300595000000, 0.250000000000000, 0.128297955000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 23 coordinates: [ 0.067300595000000, 0.250000000000000, 0.628297955000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 24 coordinates: [ 0.567300595000000, 0.250000000000000, 0.628297955000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 25 coordinates: [ 0.012026610000000, 0.250000000000000, 0.269931150000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.512026610000000, 0.250000000000000, 0.269931150000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 27 coordinates: [ 0.012026610000000, 0.250000000000000, 0.769931150000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 28 coordinates: [ 0.512026610000000, 0.250000000000000, 0.769931150000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 29 coordinates: [ 0.432699405000000, 0.750000000000000, 0.371702045000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 30 coordinates: [ 0.932699405000000, 0.750000000000000, 0.371702045000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 31 coordinates: [ 0.432699405000000, 0.750000000000000, 0.871702045000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 32 coordinates: [ 0.932699405000000, 0.750000000000000, 0.871702045000000 ] mass: 69.723000 reduced_to: 29 - symbol: Br # 33 coordinates: [ 0.170403190000000, 0.432534530000000, 0.092103280000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.670403190000000, 0.432534530000000, 0.092103280000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 35 coordinates: [ 0.170403190000000, 0.432534530000000, 0.592103280000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 36 coordinates: [ 0.670403190000000, 0.432534530000000, 0.592103280000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 37 coordinates: [ 0.329596810000000, 0.567465470000000, 0.407896720000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.829596810000000, 0.567465470000000, 0.407896720000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 39 coordinates: [ 0.329596810000000, 0.567465470000000, 0.907896720000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 40 coordinates: [ 0.829596810000000, 0.567465470000000, 0.907896720000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 41 coordinates: [ 0.170403190000000, 0.067465470000000, 0.092103280000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 42 coordinates: [ 0.670403190000000, 0.067465470000000, 0.092103280000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 43 coordinates: [ 0.170403190000000, 0.067465470000000, 0.592103280000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 44 coordinates: [ 0.670403190000000, 0.067465470000000, 0.592103280000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 45 coordinates: [ 0.330093795000000, 0.250000000000000, 0.285638040000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 46 coordinates: [ 0.830093795000000, 0.250000000000000, 0.285638040000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 47 coordinates: [ 0.330093795000000, 0.250000000000000, 0.785638040000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 48 coordinates: [ 0.830093795000000, 0.250000000000000, 0.785638040000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 49 coordinates: [ 0.414438065000000, 0.934478060000000, 0.154206490000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.914438065000000, 0.934478060000000, 0.154206490000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.414438065000000, 0.934478060000000, 0.654206490000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.914438065000000, 0.934478060000000, 0.654206490000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.085561935000000, 0.434478060000000, 0.345793510000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.585561935000000, 0.434478060000000, 0.345793510000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 55 coordinates: [ 0.085561935000000, 0.434478060000000, 0.845793510000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 56 coordinates: [ 0.585561935000000, 0.434478060000000, 0.845793510000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 57 coordinates: [ 0.085561935000000, 0.065521940000000, 0.345793510000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.585561935000000, 0.065521940000000, 0.345793510000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.085561935000000, 0.065521940000000, 0.845793510000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 60 coordinates: [ 0.585561935000000, 0.065521940000000, 0.845793510000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 61 coordinates: [ 0.414438065000000, 0.565521940000000, 0.154206490000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.914438065000000, 0.565521940000000, 0.154206490000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 63 coordinates: [ 0.414438065000000, 0.565521940000000, 0.654206490000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 64 coordinates: [ 0.914438065000000, 0.565521940000000, 0.654206490000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 65 coordinates: [ 0.329596810000000, 0.932534530000000, 0.407896720000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.829596810000000, 0.932534530000000, 0.407896720000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 67 coordinates: [ 0.329596810000000, 0.932534530000000, 0.907896720000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 68 coordinates: [ 0.829596810000000, 0.932534530000000, 0.907896720000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 69 coordinates: [ 0.432808170000000, 0.250000000000000, 0.018520795000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 70 coordinates: [ 0.932808170000000, 0.250000000000000, 0.018520795000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 71 coordinates: [ 0.432808170000000, 0.250000000000000, 0.518520795000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 72 coordinates: [ 0.932808170000000, 0.250000000000000, 0.518520795000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 73 coordinates: [ 0.067191830000000, 0.750000000000000, 0.481479205000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.567191830000000, 0.750000000000000, 0.481479205000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 75 coordinates: [ 0.067191830000000, 0.750000000000000, 0.981479205000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 76 coordinates: [ 0.567191830000000, 0.750000000000000, 0.981479205000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.169906205000000, 0.750000000000000, 0.214361960000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 78 coordinates: [ 0.669906205000000, 0.750000000000000, 0.214361960000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 79 coordinates: [ 0.169906205000000, 0.750000000000000, 0.714361960000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 80 coordinates: [ 0.669906205000000, 0.750000000000000, 0.714361960000000 ] mass: 79.904000 reduced_to: 77born_effective_charge:- # 1 (Li) - [ 0.909719400000000, -0.212963140000000, -0.014839380000000 ] - [ -0.223942710000000, 1.323154670000000, 0.016872400000000 ] - [ -0.042283530000000, -0.313160960000000, 1.566480840000000 ]- # 2 (Li) - [ 1.406262080000000, -0.270740550000000, 0.180032040000000 ] - [ 0.150590080000000, 1.270447140000000, 0.032249490000000 ] - [ 0.040995520000000, 0.039029580000000, 1.028316720000000 ]- # 3 (Li) - [ 0.909719400000000, 0.212963140000000, -0.014839380000000 ] - [ 0.223942710000000, 1.323154670000000, -0.016872400000000 ] - [ -0.042283530000000, 0.313160960000000, 1.566480840000000 ]- # 4 (Li) - [ 1.406262080000000, 0.270740550000000, 0.180032040000000 ] - [ -0.150590080000000, 1.270447140000000, -0.032249490000000 ] - [ 0.040995520000000, -0.039029580000000, 1.028316720000000 ]- # 5 (Ga) - [ 2.135036310000000, 0.000000000000000, 0.090957670000000 ] - [ 0.000000000000000, 2.448177920000000, 0.000000000000000 ] - [ 0.094666430000000, 0.000000000000000, 1.744932970000000 ]- # 6 (Ga) - [ 1.765110340000000, 0.000000000000000, 0.010878910000000 ] - [ 0.000000000000000, 2.319397970000000, 0.000000000000000 ] - [ 0.074405150000000, 0.000000000000000, 1.775583650000000 ]- # 7 (Ga) - [ 2.135036310000000, 0.000000000000000, 0.090957670000000 ] - [ 0.000000000000000, 2.448177920000000, 0.000000000000000 ] - [ 0.094666430000000, 0.000000000000000, 1.744932970000000 ]- # 8 (Ga) - [ 1.765110340000000, 0.000000000000000, 0.010878910000000 ] - [ 0.000000000000000, 2.319397970000000, 0.000000000000000 ] - [ 0.074405150000000, 0.000000000000000, 1.775583650000000 ]- # 9 (Br) - [ -0.971530820000000, -0.456846600000000, -0.040937210000000 ] - [ -0.479960400000000, -1.249331790000000, 0.221401100000000 ] - [ 0.041740110000000, 0.335839800000000, -0.924753440000000 ]- # 10 (Br) - [ -0.971530820000000, -0.456846600000000, -0.040937210000000 ] - [ -0.479960400000000, -1.249331790000000, 0.221401100000000 ] - [ 0.041740110000000, 0.335839800000000, -0.924753440000000 ]- # 11 (Br) - [ -0.971530820000000, 0.456846600000000, -0.040937210000000 ] - [ 0.479960400000000, -1.249331790000000, -0.221401100000000 ] - [ 0.041740110000000, -0.335839800000000, -0.924753440000000 ]- # 12 (Br) - [ -1.874270250000000, 0.000000000000000, -0.032229890000000 ] - [ 0.000000000000000, -0.950585350000000, 0.000000000000000 ] - [ 0.210837310000000, 0.000000000000000, -0.553706500000000 ]- # 13 (Br) - [ -0.805841500000000, 0.157669380000000, 0.133367840000000 ] - [ 0.296662850000000, -1.424994500000000, 0.555045510000000 ] - [ 0.037458770000000, 0.618538110000000, -1.206205380000000 ]- # 14 (Br) - [ -0.805841500000000, -0.157669380000000, 0.133367840000000 ] - [ -0.296662850000000, -1.424994500000000, -0.555045510000000 ] - [ 0.037458770000000, -0.618538110000000, -1.206205380000000 ]- # 15 (Br) - [ -0.805841500000000, 0.157669380000000, 0.133367840000000 ] - [ 0.296662850000000, -1.424994500000000, 0.555045510000000 ] - [ 0.037458770000000, 0.618538110000000, -1.206205380000000 ]- # 16 (Br) - [ -0.805841500000000, -0.157669380000000, 0.133367840000000 ] - [ -0.296662850000000, -1.424994500000000, -0.555045510000000 ] - [ 0.037458770000000, -0.618538110000000, -1.206205380000000 ]- # 17 (Br) - [ -0.971530820000000, 0.456846600000000, -0.040937210000000 ] - [ 0.479960400000000, -1.249331790000000, -0.221401100000000 ] - [ 0.041740110000000, -0.335839800000000, -0.924753440000000 ]- # 18 (Br) - [ -0.787113230000000, 0.000000000000000, -0.419660600000000 ] - [ 0.000000000000000, -1.061939760000000, 0.000000000000000 ] - [ -0.537018650000000, 0.000000000000000, -1.299690020000000 ]- # 19 (Br) - [ -0.787113230000000, 0.000000000000000, -0.419660600000000 ] - [ 0.000000000000000, -1.061939760000000, 0.000000000000000 ] - [ -0.537018650000000, 0.000000000000000, -1.299690020000000 ]- # 20 (Br) - [ -1.874270250000000, 0.000000000000000, -0.032229890000000 ] - [ 0.000000000000000, -0.950585350000000, 0.000000000000000 ] - [ 0.210837310000000, 0.000000000000000, -0.553706500000000 ]dielectric_constant: - [ 3.826911960000000, 0.000000000000000, -0.025828040000000 ] - [ 0.000000000000000, 3.962117200000000, 0.000000000000000 ] - 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