# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4c98b3d3-70c5-4f4f-b517-052baf1d3fe6/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 CuSe2Br / P2_1/c (14) / materials id 29567](https://mdr.nims.go.jp/datasets/a5004bbf-7bc3-4fba-8002-99889e285323) ## 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, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.792392640000000, 0.000000000000000, -0.051332680000000 ] # a - [ 0.000000000000000, 4.739054149999999, 0.000000000000000 ] # b - [ -4.976254770000000, 0.000000000000000, 10.665348120000001 ] # c points: - symbol: Cu # 1 coordinates: [ 0.313952900000000, 0.636114040000000, 0.250698530000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.686047100000000, 0.136114040000000, 0.249301470000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.686047100000000, 0.363885960000000, 0.749301470000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.313952900000000, 0.863885960000000, 0.750698530000000 ] mass: 63.546000 - symbol: Se # 5 coordinates: [ 0.799239680000000, 0.023011580000000, 0.653595510000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.200760320000000, 0.523011580000000, 0.846404490000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.200760320000000, 0.976988420000000, 0.346404490000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.799239680000000, 0.476988420000000, 0.153595510000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.920380210000000, 0.792166650000000, 0.342417980000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.079619790000000, 0.292166650000000, 0.157582020000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.079619790000000, 0.207833350000000, 0.657582020000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.920380210000000, 0.707833350000000, 0.842417980000000 ] mass: 78.960000 - symbol: Br # 13 coordinates: [ 0.405458560000000, 0.615654340000000, 0.607364520000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.594541440000000, 0.115654340000000, 0.892635480000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.594541440000000, 0.384345660000000, 0.392635480000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.405458560000000, 0.884345660000000, 0.107364520000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.128725944165431, 0.000000000000000, 0.060061151916341 ] # a* - [ 0.000000000000000, 0.211012570936755, 0.000000000000000 ] # b* - [ 0.000619562308252, 0.000000000000000, 0.094050666570437 ] # c*unit_cell: lattice: - [ 7.792392640000000, 0.000000000000000, -0.051332680000000 ] # a - [ 0.000000000000000, 4.739054150000000, 0.000000000000000 ] # b - [ -4.976254770000000, 0.000000000000000, 10.665348120000001 ] # c points: - symbol: Cu # 1 coordinates: [ 0.313952900000000, 0.636114040000000, 0.250698530000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.686047100000000, 0.136114040000000, 0.249301470000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.686047100000000, 0.363885960000000, 0.749301470000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.313952900000000, 0.863885960000000, 0.750698530000000 ] mass: 63.546000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.799239680000000, 0.023011580000000, 0.653595510000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.200760320000000, 0.523011580000000, 0.846404490000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.200760320000000, 0.976988420000000, 0.346404490000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.799239680000000, 0.476988420000000, 0.153595510000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.920380210000000, 0.792166650000000, 0.342417980000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.079619790000000, 0.292166650000000, 0.157582020000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.079619790000000, 0.207833350000000, 0.657582020000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.920380210000000, 0.707833350000000, 0.842417980000000 ] mass: 78.960000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.405458560000000, 0.615654340000000, 0.607364520000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.594541440000000, 0.115654340000000, 0.892635480000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.594541440000000, 0.384345660000000, 0.392635480000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.405458560000000, 0.884345660000000, 0.107364520000000 ] mass: 79.904000 reduced_to: 16supercell: lattice: - [ 15.584785280000000, 0.000000000000000, -0.102665360000000 ] # a - [ 0.000000000000000, 14.217162450000000, 0.000000000000000 ] # b - [ -4.976254770000000, 0.000000000000000, 10.665348120000001 ] # c points: - symbol: Cu # 1 coordinates: [ 0.156976450000000, 0.212038013333333, 0.250698530000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.656976450000000, 0.212038013333333, 0.250698530000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.156976450000000, 0.545371346666667, 0.250698530000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.656976450000000, 0.545371346666667, 0.250698530000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.156976450000000, 0.878704680000000, 0.250698530000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.656976450000000, 0.878704680000000, 0.250698530000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 7 coordinates: [ 0.343023550000000, 0.045371346666667, 0.249301470000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.843023550000000, 0.045371346666667, 0.249301470000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 9 coordinates: [ 0.343023550000000, 0.378704680000000, 0.249301470000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 10 coordinates: [ 0.843023550000000, 0.378704680000000, 0.249301470000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 11 coordinates: [ 0.343023550000000, 0.712038013333333, 0.249301470000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 12 coordinates: [ 0.843023550000000, 0.712038013333333, 0.249301470000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 13 coordinates: [ 0.343023550000000, 0.121295320000000, 0.749301470000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.843023550000000, 0.121295320000000, 0.749301470000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.343023550000000, 0.454628653333333, 0.749301470000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 16 coordinates: [ 0.843023550000000, 0.454628653333333, 0.749301470000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 17 coordinates: [ 0.343023550000000, 0.787961986666667, 0.749301470000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 18 coordinates: [ 0.843023550000000, 0.787961986666667, 0.749301470000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 19 coordinates: [ 0.156976450000000, 0.287961986666667, 0.750698530000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.656976450000000, 0.287961986666667, 0.750698530000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 21 coordinates: [ 0.156976450000000, 0.621295320000000, 0.750698530000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 22 coordinates: [ 0.656976450000000, 0.621295320000000, 0.750698530000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 23 coordinates: [ 0.156976450000000, 0.954628653333333, 0.750698530000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 24 coordinates: [ 0.656976450000000, 0.954628653333333, 0.750698530000000 ] mass: 63.546000 reduced_to: 19 - symbol: Se # 25 coordinates: [ 0.399619840000000, 0.007670526666667, 0.653595510000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.899619840000000, 0.007670526666667, 0.653595510000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.399619840000000, 0.341003860000000, 0.653595510000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.899619840000000, 0.341003860000000, 0.653595510000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.399619840000000, 0.674337193333333, 0.653595510000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 30 coordinates: [ 0.899619840000000, 0.674337193333333, 0.653595510000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 31 coordinates: [ 0.100380160000000, 0.174337193333333, 0.846404490000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.600380160000000, 0.174337193333333, 0.846404490000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 33 coordinates: [ 0.100380160000000, 0.507670526666667, 0.846404490000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 34 coordinates: [ 0.600380160000000, 0.507670526666667, 0.846404490000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 35 coordinates: [ 0.100380160000000, 0.841003860000000, 0.846404490000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 36 coordinates: [ 0.600380160000000, 0.841003860000000, 0.846404490000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 37 coordinates: [ 0.100380160000000, 0.325662806666667, 0.346404490000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.600380160000000, 0.325662806666667, 0.346404490000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.100380160000000, 0.658996140000000, 0.346404490000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.600380160000000, 0.658996140000000, 0.346404490000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.100380160000000, 0.992329473333333, 0.346404490000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 42 coordinates: [ 0.600380160000000, 0.992329473333333, 0.346404490000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 43 coordinates: [ 0.399619840000000, 0.158996140000000, 0.153595510000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.899619840000000, 0.158996140000000, 0.153595510000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 45 coordinates: [ 0.399619840000000, 0.492329473333333, 0.153595510000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 46 coordinates: [ 0.899619840000000, 0.492329473333333, 0.153595510000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 47 coordinates: [ 0.399619840000000, 0.825662806666667, 0.153595510000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 48 coordinates: [ 0.899619840000000, 0.825662806666667, 0.153595510000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 49 coordinates: [ 0.460190105000000, 0.264055550000000, 0.342417980000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.960190105000000, 0.264055550000000, 0.342417980000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.460190105000000, 0.597388883333333, 0.342417980000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.960190105000000, 0.597388883333333, 0.342417980000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.460190105000000, 0.930722216666667, 0.342417980000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.960190105000000, 0.930722216666667, 0.342417980000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.039809895000000, 0.097388883333333, 0.157582020000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.539809895000000, 0.097388883333333, 0.157582020000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 57 coordinates: [ 0.039809895000000, 0.430722216666667, 0.157582020000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 58 coordinates: [ 0.539809895000000, 0.430722216666667, 0.157582020000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 59 coordinates: [ 0.039809895000000, 0.764055550000000, 0.157582020000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 60 coordinates: [ 0.539809895000000, 0.764055550000000, 0.157582020000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 61 coordinates: [ 0.039809895000000, 0.069277783333333, 0.657582020000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.539809895000000, 0.069277783333333, 0.657582020000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.039809895000000, 0.402611116666667, 0.657582020000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.539809895000000, 0.402611116666667, 0.657582020000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.039809895000000, 0.735944450000000, 0.657582020000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 66 coordinates: [ 0.539809895000000, 0.735944450000000, 0.657582020000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 67 coordinates: [ 0.460190105000000, 0.235944450000000, 0.842417980000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 68 coordinates: [ 0.960190105000000, 0.235944450000000, 0.842417980000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 69 coordinates: [ 0.460190105000000, 0.569277783333333, 0.842417980000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 70 coordinates: [ 0.960190105000000, 0.569277783333333, 0.842417980000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 71 coordinates: [ 0.460190105000000, 0.902611116666667, 0.842417980000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 72 coordinates: [ 0.960190105000000, 0.902611116666667, 0.842417980000000 ] mass: 78.960000 reduced_to: 67 - symbol: Br # 73 coordinates: [ 0.202729280000000, 0.205218113333333, 0.607364520000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.702729280000000, 0.205218113333333, 0.607364520000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 75 coordinates: [ 0.202729280000000, 0.538551446666667, 0.607364520000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 76 coordinates: [ 0.702729280000000, 0.538551446666667, 0.607364520000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.202729280000000, 0.871884780000000, 0.607364520000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 78 coordinates: [ 0.702729280000000, 0.871884780000000, 0.607364520000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 79 coordinates: [ 0.297270720000000, 0.038551446666667, 0.892635480000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 80 coordinates: [ 0.797270720000000, 0.038551446666667, 0.892635480000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 81 coordinates: [ 0.297270720000000, 0.371884780000000, 0.892635480000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 82 coordinates: [ 0.797270720000000, 0.371884780000000, 0.892635480000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 83 coordinates: [ 0.297270720000000, 0.705218113333333, 0.892635480000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 84 coordinates: [ 0.797270720000000, 0.705218113333333, 0.892635480000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 85 coordinates: [ 0.297270720000000, 0.128115220000000, 0.392635480000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 86 coordinates: [ 0.797270720000000, 0.128115220000000, 0.392635480000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 87 coordinates: [ 0.297270720000000, 0.461448553333333, 0.392635480000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 88 coordinates: [ 0.797270720000000, 0.461448553333333, 0.392635480000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 89 coordinates: [ 0.297270720000000, 0.794781886666667, 0.392635480000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 90 coordinates: [ 0.797270720000000, 0.794781886666667, 0.392635480000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 91 coordinates: [ 0.202729280000000, 0.294781886666667, 0.107364520000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 92 coordinates: [ 0.702729280000000, 0.294781886666667, 0.107364520000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 93 coordinates: [ 0.202729280000000, 0.628115220000000, 0.107364520000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 94 coordinates: [ 0.702729280000000, 0.628115220000000, 0.107364520000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 95 coordinates: [ 0.202729280000000, 0.961448553333333, 0.107364520000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 96 coordinates: [ 0.702729280000000, 0.961448553333333, 0.107364520000000 ] mass: 79.904000 reduced_to: 91born_effective_charge:- # 1 (Cu) - [ 0.970836680000000, -0.081825680000000, 0.070722640000000 ] - [ 0.012330600000000, 0.330939280000000, -0.882028720000000 ] - [ -0.015061930000000, -0.469791530000000, 0.748915440000000 ]- # 2 (Cu) - [ 0.970836680000000, 0.081825680000000, 0.070722640000000 ] - [ -0.012330600000000, 0.330939280000000, 0.882028720000000 ] - [ -0.015061930000000, 0.469791530000000, 0.748915440000000 ]- # 3 (Cu) - [ 0.970836680000000, -0.081825680000000, 0.070722640000000 ] - [ 0.012330600000000, 0.330939280000000, -0.882028720000000 ] - [ -0.015061930000000, -0.469791530000000, 0.748915440000000 ]- # 4 (Cu) - [ 0.970836680000000, 0.081825680000000, 0.070722640000000 ] - [ -0.012330600000000, 0.330939280000000, 0.882028720000000 ] - [ -0.015061930000000, 0.469791530000000, 0.748915440000000 ]- # 5 (Se) - [ 0.495344160000000, -0.073959420000000, 0.037562180000000 ] - [ -0.033093550000000, 0.879798280000000, -0.449824770000000 ] - [ 0.276026080000000, -0.815985130000000, 1.074897840000000 ]- # 6 (Se) - [ 0.495344160000000, 0.073959420000000, 0.037562180000000 ] - [ 0.033093550000000, 0.879798280000000, 0.449824770000000 ] - [ 0.276026080000000, 0.815985130000000, 1.074897840000000 ]- # 7 (Se) - [ 0.495344160000000, -0.073959420000000, 0.037562180000000 ] - [ -0.033093550000000, 0.879798280000000, -0.449824770000000 ] - [ 0.276026080000000, -0.815985130000000, 1.074897840000000 ]- # 8 (Se) - [ 0.495344160000000, 0.073959420000000, 0.037562180000000 ] - [ 0.033093550000000, 0.879798280000000, 0.449824770000000 ] - [ 0.276026080000000, 0.815985130000000, 1.074897840000000 ]- # 9 (Se) - [ 0.367701250000000, 0.022047020000000, 0.207623170000000 ] - [ 0.264788180000000, 0.272442760000000, -0.430626740000000 ] - [ -0.162059470000000, -0.352014700000000, -0.223478260000000 ]- # 10 (Se) - [ 0.367701250000000, -0.022047020000000, 0.207623170000000 ] - [ -0.264788180000000, 0.272442760000000, 0.430626740000000 ] - [ -0.162059470000000, 0.352014700000000, -0.223478260000000 ]- # 11 (Se) - [ 0.367701250000000, 0.022047020000000, 0.207623170000000 ] - [ 0.264788180000000, 0.272442760000000, -0.430626740000000 ] - [ -0.162059470000000, -0.352014700000000, -0.223478260000000 ]- # 12 (Se) - [ 0.367701250000000, -0.022047020000000, 0.207623170000000 ] - [ -0.264788180000000, 0.272442760000000, 0.430626740000000 ] - [ -0.162059470000000, 0.352014700000000, -0.223478260000000 ]- # 13 (Br) - [ -1.833882080000000, -0.093970130000000, -0.315907990000000 ] - [ 0.215880650000000, -1.483180310000000, 0.205321690000000 ] - [ -0.098904680000000, 0.331344360000000, -1.600335010000000 ]- # 14 (Br) - [ -1.833882080000000, 0.093970130000000, -0.315907990000000 ] - [ -0.215880650000000, -1.483180310000000, -0.205321690000000 ] - [ -0.098904680000000, -0.331344360000000, -1.600335010000000 ]- # 15 (Br) - [ -1.833882080000000, -0.093970130000000, -0.315907990000000 ] - [ 0.215880650000000, -1.483180310000000, 0.205321690000000 ] - [ -0.098904680000000, 0.331344360000000, -1.600335010000000 ]- # 16 (Br) - [ -1.833882080000000, 0.093970130000000, -0.315907990000000 ] - [ -0.215880650000000, -1.483180310000000, -0.205321690000000 ] - [ -0.098904680000000, -0.331344360000000, -1.600335010000000 ]dielectric_constant: - [ 10.172225570000000, 0.000000000000000, 0.591425580000000 ] - [ 0.000000000000000, 9.667709100000000, 0.000000000000000 ] - [ 0.591429570000000, 0.000000000000000, 8.033373859999999 ]displacements:- atom: 1 displacement: [ 0.0099997830287994, 0.0000000000000000, -0.0000658739473229 ] forces: - [ -0.0606298200000000, -0.0021452600000000, -0.0004922000000000 ] - [ -0.0005404900000000, -0.0002235000000000, -0.0024807600000000 ] - [ -0.0008543300000000, -0.0002132700000000, -0.0024365500000000 ] - [ -0.0005645100000000, -0.0002195100000000, -0.0025244100000000 ] - [ -0.0008531100000000, -0.0002215400000000, -0.0025434800000000 ] - [ -0.0005660000000000, -0.0002243600000000, -0.0024527600000000 ] - [ 0.0015047400000000, -0.0010102900000000, 0.0015230300000000 ] - [ 0.0008662000000000, -0.0005108000000000, 0.0026895200000000 ] - [ 0.0015153500000000, 0.0005083400000000, 0.0033965300000000 ] - [ 0.0008628500000000, 0.0001213400000000, 0.0022716200000000 ] - 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