# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b981f2d0-5bd1-4c28-90ad-9dc328f71cf2/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 CsPbBr3 / Pnma (62) / materials id 567629](https://mdr.nims.go.jp/datasets/ae4205f7-14fe-4182-9e83-9d372fb0d70e) ## 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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.392295120000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.628596699999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.943412420000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.430745110000000, 0.250000000000000, 0.523739970000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.069254890000000, 0.750000000000000, 0.023739970000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.930745110000000, 0.250000000000000, 0.976260030000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.569254890000000, 0.750000000000000, 0.476260030000000 ] mass: 132.905452 - symbol: Pb # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 - symbol: Pb # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 - symbol: Pb # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 - symbol: Br # 9 coordinates: [ 0.988235070000000, 0.750000000000000, 0.577125720000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.511764930000000, 0.250000000000000, 0.077125720000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.200883990000000, 0.038909110000000, 0.804328910000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.799116010000000, 0.961090890000000, 0.195671090000000 ] mass: 79.904000 - symbol: Br # 13 coordinates: [ 0.299116010000000, 0.961090890000000, 0.304328910000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.700883990000000, 0.038909110000000, 0.695671090000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.299116010000000, 0.538909110000000, 0.304328910000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.700883990000000, 0.461090890000000, 0.695671090000000 ] mass: 79.904000 - symbol: Br # 17 coordinates: [ 0.799116010000000, 0.538909110000000, 0.195671090000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.200883990000000, 0.461090890000000, 0.804328910000000 ] mass: 79.904000 - symbol: Br # 19 coordinates: [ 0.488235070000000, 0.750000000000000, 0.922874280000000 ] mass: 79.904000 - symbol: Br # 20 coordinates: [ 0.011764930000000, 0.250000000000000, 0.422874280000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.119156915444604, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.085994899109365, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.125890479698900 ] # c*unit_cell: lattice: - [ 8.392295120000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.628596699999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.943412420000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.430745110000000, 0.250000000000000, 0.523739970000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.069254890000000, 0.750000000000000, 0.023739970000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.930745110000000, 0.250000000000000, 0.976260030000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.569254890000000, 0.750000000000000, 0.476260030000000 ] mass: 132.905452 reduced_to: 4 - symbol: Pb # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 6 - symbol: Pb # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 7 - symbol: Pb # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.988235070000000, 0.750000000000000, 0.577125720000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.511764930000000, 0.250000000000000, 0.077125720000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.200883990000000, 0.038909110000000, 0.804328910000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.799116010000000, 0.961090890000000, 0.195671090000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.299116010000000, 0.961090890000000, 0.304328910000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.700883990000000, 0.038909110000000, 0.695671090000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.299116010000000, 0.538909110000000, 0.304328910000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.700883990000000, 0.461090890000000, 0.695671090000000 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.799116010000000, 0.538909110000000, 0.195671090000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.200883990000000, 0.461090890000000, 0.804328910000000 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.488235070000000, 0.750000000000000, 0.922874280000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.011764930000000, 0.250000000000000, 0.422874280000000 ] mass: 79.904000 reduced_to: 20supercell: lattice: - [ 16.784590240000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.628596699999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.886824839999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.215372555000000, 0.250000000000000, 0.261869985000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.715372555000000, 0.250000000000000, 0.261869985000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.215372555000000, 0.250000000000000, 0.761869985000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.715372555000000, 0.250000000000000, 0.761869985000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.034627445000000, 0.750000000000000, 0.011869985000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.534627445000000, 0.750000000000000, 0.011869985000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.034627445000000, 0.750000000000000, 0.511869985000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.534627445000000, 0.750000000000000, 0.511869985000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.465372555000000, 0.250000000000000, 0.488130015000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.965372555000000, 0.250000000000000, 0.488130015000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.465372555000000, 0.250000000000000, 0.988130015000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.965372555000000, 0.250000000000000, 0.988130015000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.284627445000000, 0.750000000000000, 0.238130015000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.784627445000000, 0.750000000000000, 0.238130015000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.284627445000000, 0.750000000000000, 0.738130015000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.784627445000000, 0.750000000000000, 0.738130015000000 ] mass: 132.905452 reduced_to: 13 - symbol: Pb # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 23 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 24 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 25 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 27 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 32 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 29 - symbol: Br # 33 coordinates: [ 0.494117535000000, 0.750000000000000, 0.288562860000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.994117535000000, 0.750000000000000, 0.288562860000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 35 coordinates: [ 0.494117535000000, 0.750000000000000, 0.788562860000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 36 coordinates: [ 0.994117535000000, 0.750000000000000, 0.788562860000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 37 coordinates: [ 0.255882465000000, 0.250000000000000, 0.038562860000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.755882465000000, 0.250000000000000, 0.038562860000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 39 coordinates: [ 0.255882465000000, 0.250000000000000, 0.538562860000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 40 coordinates: [ 0.755882465000000, 0.250000000000000, 0.538562860000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 41 coordinates: [ 0.100441995000000, 0.038909110000000, 0.402164455000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 42 coordinates: [ 0.600441995000000, 0.038909110000000, 0.402164455000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 43 coordinates: [ 0.100441995000000, 0.038909110000000, 0.902164455000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 44 coordinates: [ 0.600441995000000, 0.038909110000000, 0.902164455000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 45 coordinates: [ 0.399558005000000, 0.961090890000000, 0.097835545000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 46 coordinates: [ 0.899558005000000, 0.961090890000000, 0.097835545000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 47 coordinates: [ 0.399558005000000, 0.961090890000000, 0.597835545000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 48 coordinates: [ 0.899558005000000, 0.961090890000000, 0.597835545000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 49 coordinates: [ 0.149558005000000, 0.961090890000000, 0.152164455000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.649558005000000, 0.961090890000000, 0.152164455000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.149558005000000, 0.961090890000000, 0.652164455000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.649558005000000, 0.961090890000000, 0.652164455000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.350441995000000, 0.038909110000000, 0.347835545000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.850441995000000, 0.038909110000000, 0.347835545000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 55 coordinates: [ 0.350441995000000, 0.038909110000000, 0.847835545000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 56 coordinates: [ 0.850441995000000, 0.038909110000000, 0.847835545000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 57 coordinates: [ 0.149558005000000, 0.538909110000000, 0.152164455000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.649558005000000, 0.538909110000000, 0.152164455000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.149558005000000, 0.538909110000000, 0.652164455000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 60 coordinates: [ 0.649558005000000, 0.538909110000000, 0.652164455000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 61 coordinates: [ 0.350441995000000, 0.461090890000000, 0.347835545000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.850441995000000, 0.461090890000000, 0.347835545000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 63 coordinates: [ 0.350441995000000, 0.461090890000000, 0.847835545000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 64 coordinates: [ 0.850441995000000, 0.461090890000000, 0.847835545000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 65 coordinates: [ 0.399558005000000, 0.538909110000000, 0.097835545000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.899558005000000, 0.538909110000000, 0.097835545000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 67 coordinates: [ 0.399558005000000, 0.538909110000000, 0.597835545000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 68 coordinates: [ 0.899558005000000, 0.538909110000000, 0.597835545000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 69 coordinates: [ 0.100441995000000, 0.461090890000000, 0.402164455000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 70 coordinates: [ 0.600441995000000, 0.461090890000000, 0.402164455000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 71 coordinates: [ 0.100441995000000, 0.461090890000000, 0.902164455000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 72 coordinates: [ 0.600441995000000, 0.461090890000000, 0.902164455000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 73 coordinates: [ 0.244117535000000, 0.750000000000000, 0.461437140000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.744117535000000, 0.750000000000000, 0.461437140000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 75 coordinates: [ 0.244117535000000, 0.750000000000000, 0.961437140000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 76 coordinates: [ 0.744117535000000, 0.750000000000000, 0.961437140000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.005882465000000, 0.250000000000000, 0.211437140000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 78 coordinates: [ 0.505882465000000, 0.250000000000000, 0.211437140000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 79 coordinates: [ 0.005882465000000, 0.250000000000000, 0.711437140000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 80 coordinates: [ 0.505882465000000, 0.250000000000000, 0.711437140000000 ] mass: 79.904000 reduced_to: 77born_effective_charge:- # 1 (Cs) - [ 1.291072720000000, 0.000000000000000, 0.100378390000000 ] - [ 0.000000000000000, 1.416870470000000, 0.000000000000000 ] - [ 0.080049440000000, 0.000000000000000, 1.292240820000000 ]- # 2 (Cs) - [ 1.291072720000000, 0.000000000000000, -0.100378390000000 ] - [ 0.000000000000000, 1.416870470000000, 0.000000000000000 ] - [ -0.080049440000000, 0.000000000000000, 1.292240820000000 ]- # 3 (Cs) - [ 1.291072720000000, 0.000000000000000, -0.100378390000000 ] - [ 0.000000000000000, 1.416870470000000, 0.000000000000000 ] - [ -0.080049440000000, 0.000000000000000, 1.292240820000000 ]- # 4 (Cs) - [ 1.291072720000000, 0.000000000000000, 0.100378390000000 ] - [ 0.000000000000000, 1.416870470000000, 0.000000000000000 ] - [ 0.080049440000000, 0.000000000000000, 1.292240820000000 ]- # 5 (Pb) - [ 4.092269300000000, -0.052101870000000, 0.463276710000000 ] - [ -0.077165490000000, 4.203026710000000, 0.428371020000000 ] - [ -0.388264250000000, -0.502827890000000, 3.721081020000000 ]- # 6 (Pb) - [ 4.092269300000000, 0.052101870000000, -0.463276710000000 ] - [ 0.077165490000000, 4.203026710000000, 0.428371020000000 ] - [ 0.388264250000000, -0.502827890000000, 3.721081020000000 ]- # 7 (Pb) - [ 4.092269300000000, -0.052101870000000, -0.463276710000000 ] - [ -0.077165490000000, 4.203026710000000, -0.428371020000000 ] - [ 0.388264250000000, 0.502827890000000, 3.721081020000000 ]- # 8 (Pb) - [ 4.092269300000000, 0.052101870000000, 0.463276710000000 ] - [ 0.077165490000000, 4.203026710000000, -0.428371020000000 ] - [ -0.388264250000000, 0.502827890000000, 3.721081020000000 ]- # 9 (Br) - [ -0.669812980000000, 0.000000000000000, -0.060679500000000 ] - [ 0.000000000000000, -4.396218600000000, 0.000000000000000 ] - [ -0.030537380000000, 0.000000000000000, -0.763278600000000 ]- # 10 (Br) - [ -0.669812980000000, 0.000000000000000, 0.060679500000000 ] - [ 0.000000000000000, -4.396218600000000, 0.000000000000000 ] - [ 0.030537380000000, 0.000000000000000, -0.763278600000000 ]- # 11 (Br) - [ -2.356764510000000, 0.057638920000000, -1.519110860000000 ] - [ 0.036844730000000, -0.611839290000000, 0.027024660000000 ] - [ -1.590165910000000, 0.054127050000000, -2.125021620000000 ]- # 12 (Br) - [ -2.356764510000000, 0.057638920000000, -1.519110860000000 ] - [ 0.036844730000000, -0.611839290000000, 0.027024660000000 ] - [ -1.590165910000000, 0.054127050000000, -2.125021620000000 ]- # 13 (Br) - [ -2.356764510000000, 0.057638920000000, 1.519110860000000 ] - [ 0.036844730000000, -0.611839290000000, -0.027024660000000 ] - [ 1.590165910000000, -0.054127050000000, -2.125021620000000 ]- # 14 (Br) - [ -2.356764510000000, 0.057638920000000, 1.519110860000000 ] - [ 0.036844730000000, -0.611839290000000, -0.027024660000000 ] - [ 1.590165910000000, -0.054127050000000, -2.125021620000000 ]- # 15 (Br) - [ -2.356764510000000, -0.057638920000000, 1.519110860000000 ] - [ -0.036844730000000, -0.611839290000000, 0.027024660000000 ] - [ 1.590165910000000, 0.054127050000000, -2.125021620000000 ]- # 16 (Br) - [ -2.356764510000000, -0.057638920000000, 1.519110860000000 ] - [ -0.036844730000000, -0.611839290000000, 0.027024660000000 ] - [ 1.590165910000000, 0.054127050000000, -2.125021620000000 ]- # 17 (Br) - [ -2.356764510000000, -0.057638920000000, -1.519110860000000 ] - [ -0.036844730000000, -0.611839290000000, -0.027024660000000 ] - [ -1.590165910000000, -0.054127050000000, -2.125021620000000 ]- # 18 (Br) - [ -2.356764510000000, -0.057638920000000, -1.519110860000000 ] - [ -0.036844730000000, -0.611839290000000, -0.027024660000000 ] - [ -1.590165910000000, -0.054127050000000, -2.125021620000000 ]- # 19 (Br) - [ -0.669812980000000, 0.000000000000000, 0.060679500000000 ] - [ 0.000000000000000, -4.396218600000000, 0.000000000000000 ] - [ 0.030537380000000, 0.000000000000000, -0.763278600000000 ]- # 20 (Br) - [ -0.669812980000000, 0.000000000000000, -0.060679500000000 ] - [ 0.000000000000000, -4.396218600000000, 0.000000000000000 ] - [ -0.030537380000000, 0.000000000000000, -0.763278600000000 ]dielectric_constant: - [ 4.759407760000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.367022490000000, 0.000000000000000 ] - 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