# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2124971b-c986-4477-8d0c-87f34a0d9ad9/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 Hg2TeBr3 / P2_1/c (14) / materials id 570125](https://mdr.nims.go.jp/datasets/a7137ab8-fbf3-4145-ac1f-0c45fdee2d4d) ## 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: - [ 7.520902440000000, 0.000000000000000, 0.165328030000000 ] # a - [ 0.000000000000000, 10.007508390000000, 0.000000000000000 ] # b - [ -6.295791590000000, 0.000000000000000, 9.543859919999999 ] # c points: - symbol: Hg # 1 coordinates: [ 0.527143690000000, 0.446539810000000, 0.841328630000000 ] mass: 200.590000 - symbol: Hg # 2 coordinates: [ 0.004561730000000, 0.190057380000000, 0.985396420000000 ] mass: 200.590000 - symbol: Hg # 3 coordinates: [ 0.004561730000000, 0.309942620000000, 0.485396420000000 ] mass: 200.590000 - symbol: Hg # 4 coordinates: [ 0.472856310000000, 0.946539810000000, 0.658671370000000 ] mass: 200.590000 - symbol: Hg # 5 coordinates: [ 0.995438270000000, 0.809942620000000, 0.014603580000000 ] mass: 200.590000 - symbol: Hg # 6 coordinates: [ 0.995438270000000, 0.690057380000000, 0.514603580000000 ] mass: 200.590000 - symbol: Hg # 7 coordinates: [ 0.472856310000000, 0.553460190000000, 0.158671370000000 ] mass: 200.590000 - symbol: Hg # 8 coordinates: [ 0.527143690000000, 0.053460190000000, 0.341328630000000 ] mass: 200.590000 - symbol: Te # 9 coordinates: [ 0.907630980000000, 0.064218510000000, 0.370799690000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.907630980000000, 0.435781490000000, 0.870799690000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.092369020000000, 0.935781490000000, 0.629200310000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.092369020000000, 0.564218510000000, 0.129200310000000 ] mass: 127.600000 - symbol: Br # 13 coordinates: [ 0.738611240000000, 0.491379550000000, 0.490663820000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.671174860000000, 0.152270290000000, 0.636376710000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.241638180000000, 0.242444150000000, 0.270704780000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.738611240000000, 0.008620450000000, 0.990663820000000 ] mass: 79.904000 - symbol: Br # 17 coordinates: [ 0.328825140000000, 0.652270290000000, 0.863623290000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.241638180000000, 0.257555850000000, 0.770704780000000 ] mass: 79.904000 - symbol: Br # 19 coordinates: [ 0.671174860000000, 0.347729710000000, 0.136376710000000 ] mass: 79.904000 - symbol: Br # 20 coordinates: [ 0.328825140000000, 0.847729710000000, 0.363623290000000 ] mass: 79.904000 - symbol: Br # 21 coordinates: [ 0.758361820000000, 0.757555850000000, 0.729295220000000 ] mass: 79.904000 - symbol: Br # 22 coordinates: [ 0.261388760000000, 0.991379550000000, 0.009336180000000 ] mass: 79.904000 - symbol: Br # 23 coordinates: [ 0.261388760000000, 0.508620450000000, 0.509336180000000 ] mass: 79.904000 - symbol: Br # 24 coordinates: [ 0.758361820000000, 0.742444150000000, 0.229295220000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.131062212706782, 0.000000000000000, 0.086457720821844 ] # a* - [ 0.000000000000000, 0.099924972433623, 0.000000000000000 ] # b* - [ -0.002270387203488, 0.000000000000000, 0.103281704006636 ] # c*unit_cell: lattice: - [ 7.520902440000000, 0.000000000000000, 0.165328030000000 ] # a - [ 0.000000000000000, 10.007508390000000, 0.000000000000000 ] # b - [ -6.295791590000000, 0.000000000000000, 9.543859919999999 ] # c points: - symbol: Hg # 1 coordinates: [ 0.527143690000000, 0.446539810000000, 0.841328630000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 2 coordinates: [ 0.004561730000000, 0.190057380000000, 0.985396420000000 ] mass: 200.590000 reduced_to: 2 - symbol: Hg # 3 coordinates: [ 0.004561730000000, 0.309942620000000, 0.485396420000000 ] mass: 200.590000 reduced_to: 3 - symbol: Hg # 4 coordinates: [ 0.472856310000000, 0.946539810000000, 0.658671370000000 ] mass: 200.590000 reduced_to: 4 - symbol: Hg # 5 coordinates: [ 0.995438270000000, 0.809942620000000, 0.014603580000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.995438270000000, 0.690057380000000, 0.514603580000000 ] mass: 200.590000 reduced_to: 6 - symbol: Hg # 7 coordinates: [ 0.472856310000000, 0.553460190000000, 0.158671370000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 8 coordinates: [ 0.527143690000000, 0.053460190000000, 0.341328630000000 ] mass: 200.590000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.907630980000000, 0.064218510000000, 0.370799690000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.907630980000000, 0.435781490000000, 0.870799690000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.092369020000000, 0.935781490000000, 0.629200310000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 12 coordinates: [ 0.092369020000000, 0.564218510000000, 0.129200310000000 ] mass: 127.600000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.738611240000000, 0.491379550000000, 0.490663820000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.671174860000000, 0.152270290000000, 0.636376710000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.241638180000000, 0.242444150000000, 0.270704780000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.738611240000000, 0.008620450000000, 0.990663820000000 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.328825140000000, 0.652270290000000, 0.863623290000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.241638180000000, 0.257555850000000, 0.770704780000000 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.671174860000000, 0.347729710000000, 0.136376710000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.328825140000000, 0.847729710000000, 0.363623290000000 ] mass: 79.904000 reduced_to: 20 - symbol: Br # 21 coordinates: [ 0.758361820000000, 0.757555850000000, 0.729295220000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.261388760000000, 0.991379550000000, 0.009336180000000 ] mass: 79.904000 reduced_to: 22 - symbol: Br # 23 coordinates: [ 0.261388760000000, 0.508620450000000, 0.509336180000000 ] mass: 79.904000 reduced_to: 23 - symbol: Br # 24 coordinates: [ 0.758361820000000, 0.742444150000000, 0.229295220000000 ] mass: 79.904000 reduced_to: 24supercell: lattice: - [ 15.041804880000001, 0.000000000000000, 0.330656060000000 ] # a - [ 0.000000000000000, 20.015016780000000, 0.000000000000000 ] # b - [ -6.295791590000000, 0.000000000000000, 9.543859919999999 ] # c points: - symbol: Hg # 1 coordinates: [ 0.263571845000000, 0.223269905000000, 0.841328630000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 2 coordinates: [ 0.763571845000000, 0.223269905000000, 0.841328630000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 3 coordinates: [ 0.263571845000000, 0.723269905000000, 0.841328630000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 4 coordinates: [ 0.763571845000000, 0.723269905000000, 0.841328630000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 5 coordinates: [ 0.002280865000000, 0.095028690000000, 0.985396420000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.502280865000000, 0.095028690000000, 0.985396420000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 7 coordinates: [ 0.002280865000000, 0.595028690000000, 0.985396420000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 8 coordinates: [ 0.502280865000000, 0.595028690000000, 0.985396420000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 9 coordinates: [ 0.002280865000000, 0.154971310000000, 0.485396420000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 10 coordinates: [ 0.502280865000000, 0.154971310000000, 0.485396420000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 11 coordinates: [ 0.002280865000000, 0.654971310000000, 0.485396420000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 12 coordinates: [ 0.502280865000000, 0.654971310000000, 0.485396420000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 13 coordinates: [ 0.236428155000000, 0.473269905000000, 0.658671370000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 14 coordinates: [ 0.736428155000000, 0.473269905000000, 0.658671370000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 15 coordinates: [ 0.236428155000000, 0.973269905000000, 0.658671370000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 16 coordinates: [ 0.736428155000000, 0.973269905000000, 0.658671370000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 17 coordinates: [ 0.497719135000000, 0.404971310000000, 0.014603580000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 18 coordinates: [ 0.997719135000000, 0.404971310000000, 0.014603580000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 19 coordinates: [ 0.497719135000000, 0.904971310000000, 0.014603580000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 20 coordinates: [ 0.997719135000000, 0.904971310000000, 0.014603580000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 21 coordinates: [ 0.497719135000000, 0.345028690000000, 0.514603580000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 22 coordinates: [ 0.997719135000000, 0.345028690000000, 0.514603580000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 23 coordinates: [ 0.497719135000000, 0.845028690000000, 0.514603580000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 24 coordinates: [ 0.997719135000000, 0.845028690000000, 0.514603580000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 25 coordinates: [ 0.236428155000000, 0.276730095000000, 0.158671370000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 26 coordinates: [ 0.736428155000000, 0.276730095000000, 0.158671370000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 27 coordinates: [ 0.236428155000000, 0.776730095000000, 0.158671370000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 28 coordinates: [ 0.736428155000000, 0.776730095000000, 0.158671370000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 29 coordinates: [ 0.263571845000000, 0.026730095000000, 0.341328630000000 ] mass: 200.590000 reduced_to: 29 - symbol: Hg # 30 coordinates: [ 0.763571845000000, 0.026730095000000, 0.341328630000000 ] mass: 200.590000 reduced_to: 29 - symbol: Hg # 31 coordinates: [ 0.263571845000000, 0.526730095000000, 0.341328630000000 ] mass: 200.590000 reduced_to: 29 - symbol: Hg # 32 coordinates: [ 0.763571845000000, 0.526730095000000, 0.341328630000000 ] mass: 200.590000 reduced_to: 29 - symbol: Te # 33 coordinates: [ 0.453815490000000, 0.032109255000000, 0.370799690000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.953815490000000, 0.032109255000000, 0.370799690000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 35 coordinates: [ 0.453815490000000, 0.532109255000000, 0.370799690000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 36 coordinates: [ 0.953815490000000, 0.532109255000000, 0.370799690000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 37 coordinates: [ 0.453815490000000, 0.217890745000000, 0.870799690000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.953815490000000, 0.217890745000000, 0.870799690000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 39 coordinates: [ 0.453815490000000, 0.717890745000000, 0.870799690000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 40 coordinates: [ 0.953815490000000, 0.717890745000000, 0.870799690000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 41 coordinates: [ 0.046184510000000, 0.467890745000000, 0.629200310000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 42 coordinates: [ 0.546184510000000, 0.467890745000000, 0.629200310000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 43 coordinates: [ 0.046184510000000, 0.967890745000000, 0.629200310000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 44 coordinates: [ 0.546184510000000, 0.967890745000000, 0.629200310000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 45 coordinates: [ 0.046184510000000, 0.282109255000000, 0.129200310000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 46 coordinates: [ 0.546184510000000, 0.282109255000000, 0.129200310000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 47 coordinates: [ 0.046184510000000, 0.782109255000000, 0.129200310000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 48 coordinates: [ 0.546184510000000, 0.782109255000000, 0.129200310000000 ] mass: 127.600000 reduced_to: 45 - symbol: Br # 49 coordinates: [ 0.369305620000000, 0.245689775000000, 0.490663820000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.869305620000000, 0.245689775000000, 0.490663820000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.369305620000000, 0.745689775000000, 0.490663820000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.869305620000000, 0.745689775000000, 0.490663820000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.335587430000000, 0.076135145000000, 0.636376710000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.835587430000000, 0.076135145000000, 0.636376710000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 55 coordinates: [ 0.335587430000000, 0.576135145000000, 0.636376710000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 56 coordinates: [ 0.835587430000000, 0.576135145000000, 0.636376710000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 57 coordinates: [ 0.120819090000000, 0.121222075000000, 0.270704780000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.620819090000000, 0.121222075000000, 0.270704780000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.120819090000000, 0.621222075000000, 0.270704780000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 60 coordinates: [ 0.620819090000000, 0.621222075000000, 0.270704780000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 61 coordinates: [ 0.369305620000000, 0.004310225000000, 0.990663820000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.869305620000000, 0.004310225000000, 0.990663820000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 63 coordinates: [ 0.369305620000000, 0.504310225000000, 0.990663820000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 64 coordinates: [ 0.869305620000000, 0.504310225000000, 0.990663820000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 65 coordinates: [ 0.164412570000000, 0.326135145000000, 0.863623290000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.664412570000000, 0.326135145000000, 0.863623290000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 67 coordinates: [ 0.164412570000000, 0.826135145000000, 0.863623290000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 68 coordinates: [ 0.664412570000000, 0.826135145000000, 0.863623290000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 69 coordinates: [ 0.120819090000000, 0.128777925000000, 0.770704780000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 70 coordinates: [ 0.620819090000000, 0.128777925000000, 0.770704780000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 71 coordinates: [ 0.120819090000000, 0.628777925000000, 0.770704780000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 72 coordinates: [ 0.620819090000000, 0.628777925000000, 0.770704780000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 73 coordinates: [ 0.335587430000000, 0.173864855000000, 0.136376710000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.835587430000000, 0.173864855000000, 0.136376710000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 75 coordinates: [ 0.335587430000000, 0.673864855000000, 0.136376710000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 76 coordinates: [ 0.835587430000000, 0.673864855000000, 0.136376710000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.164412570000000, 0.423864855000000, 0.363623290000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 78 coordinates: [ 0.664412570000000, 0.423864855000000, 0.363623290000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 79 coordinates: [ 0.164412570000000, 0.923864855000000, 0.363623290000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 80 coordinates: [ 0.664412570000000, 0.923864855000000, 0.363623290000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 81 coordinates: [ 0.379180910000000, 0.378777925000000, 0.729295220000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 82 coordinates: [ 0.879180910000000, 0.378777925000000, 0.729295220000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 83 coordinates: [ 0.379180910000000, 0.878777925000000, 0.729295220000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 84 coordinates: [ 0.879180910000000, 0.878777925000000, 0.729295220000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 85 coordinates: [ 0.130694380000000, 0.495689775000000, 0.009336180000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 86 coordinates: [ 0.630694380000000, 0.495689775000000, 0.009336180000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 87 coordinates: [ 0.130694380000000, 0.995689775000000, 0.009336180000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 88 coordinates: [ 0.630694380000000, 0.995689775000000, 0.009336180000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 89 coordinates: [ 0.130694380000000, 0.254310225000000, 0.509336180000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 90 coordinates: [ 0.630694380000000, 0.254310225000000, 0.509336180000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 91 coordinates: [ 0.130694380000000, 0.754310225000000, 0.509336180000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 92 coordinates: [ 0.630694380000000, 0.754310225000000, 0.509336180000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 93 coordinates: [ 0.379180910000000, 0.371222075000000, 0.229295220000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 94 coordinates: [ 0.879180910000000, 0.371222075000000, 0.229295220000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 95 coordinates: [ 0.379180910000000, 0.871222075000000, 0.229295220000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 96 coordinates: [ 0.879180910000000, 0.871222075000000, 0.229295220000000 ] mass: 79.904000 reduced_to: 93born_effective_charge:- # 1 (Hg) - [ 2.562233920000000, -0.034896360000000, 0.163915770000000 ] - [ 0.001201840000000, 2.479227630000000, 0.186422640000000 ] - [ 0.665092140000000, 0.207258310000000, 2.124328830000000 ]- # 2 (Hg) - [ 1.695555590000000, -0.269754060000000, 0.208660940000000 ] - [ 0.094453530000000, 2.825662720000000, -0.294508450000000 ] - [ 0.010411810000000, 0.090683630000000, 2.216801620000000 ]- # 3 (Hg) - [ 1.695555590000000, 0.269754060000000, 0.208660940000000 ] - [ -0.094453530000000, 2.825662720000000, 0.294508450000000 ] - [ 0.010411810000000, -0.090683630000000, 2.216801620000000 ]- # 4 (Hg) - [ 2.562233920000000, 0.034896360000000, 0.163915770000000 ] - [ -0.001201840000000, 2.479227630000000, -0.186422640000000 ] - [ 0.665092140000000, -0.207258310000000, 2.124328830000000 ]- # 5 (Hg) - [ 1.695555590000000, -0.269754060000000, 0.208660940000000 ] - [ 0.094453530000000, 2.825662720000000, -0.294508450000000 ] - [ 0.010411810000000, 0.090683630000000, 2.216801620000000 ]- # 6 (Hg) - [ 1.695555590000000, 0.269754060000000, 0.208660940000000 ] - [ -0.094453530000000, 2.825662720000000, 0.294508450000000 ] - [ 0.010411810000000, -0.090683630000000, 2.216801620000000 ]- # 7 (Hg) - [ 2.562233920000000, -0.034896360000000, 0.163915770000000 ] - [ 0.001201840000000, 2.479227630000000, 0.186422640000000 ] - [ 0.665092140000000, 0.207258310000000, 2.124328830000000 ]- # 8 (Hg) - [ 2.562233920000000, 0.034896360000000, 0.163915770000000 ] - [ -0.001201840000000, 2.479227630000000, -0.186422640000000 ] - [ 0.665092140000000, -0.207258310000000, 2.124328830000000 ]- # 9 (Te) - [ 0.179518250000000, -0.205469720000000, -0.239066900000000 ] - [ 0.006760900000000, 0.609301400000000, -0.202903190000000 ] - [ -0.319942720000000, -0.214227260000000, 0.547645620000000 ]- # 10 (Te) - [ 0.179518250000000, 0.205469720000000, -0.239066900000000 ] - [ -0.006760900000000, 0.609301400000000, 0.202903190000000 ] - [ -0.319942720000000, 0.214227260000000, 0.547645620000000 ]- # 11 (Te) - [ 0.179518250000000, -0.205469720000000, -0.239066900000000 ] - [ 0.006760900000000, 0.609301400000000, -0.202903190000000 ] - [ -0.319942720000000, -0.214227260000000, 0.547645620000000 ]- # 12 (Te) - [ 0.179518250000000, 0.205469720000000, -0.239066900000000 ] - [ -0.006760900000000, 0.609301400000000, 0.202903190000000 ] - [ -0.319942720000000, 0.214227260000000, 0.547645620000000 ]- # 13 (Br) - [ -1.358404370000000, -0.146686770000000, -0.137717900000000 ] - [ 0.086002290000000, -2.022710800000000, -0.030265020000000 ] - [ 0.040977320000000, 0.125141410000000, -1.279811240000000 ]- # 14 (Br) - [ -1.583866150000000, -0.426432520000000, 0.215489350000000 ] - [ -0.646807400000000, -2.058440850000000, -0.430399230000000 ] - [ 0.010063560000000, -0.610597990000000, -1.770027130000000 ]- # 15 (Br) - [ -1.495037250000000, 0.393083110000000, -0.211281280000000 ] - [ 0.569136430000000, -1.833040080000000, 0.625798750000000 ] - [ -0.406602110000000, 0.563276260000000, -1.838937710000000 ]- # 16 (Br) - [ -1.358404370000000, 0.146686770000000, -0.137717900000000 ] - [ -0.086002290000000, -2.022710800000000, 0.030265020000000 ] - [ 0.040977320000000, -0.125141410000000, -1.279811240000000 ]- # 17 (Br) - [ -1.583866150000000, 0.426432520000000, 0.215489350000000 ] - [ 0.646807400000000, -2.058440850000000, 0.430399230000000 ] - [ 0.010063560000000, 0.610597990000000, -1.770027130000000 ]- # 18 (Br) - [ -1.495037250000000, -0.393083110000000, -0.211281280000000 ] - [ -0.569136430000000, -1.833040080000000, -0.625798750000000 ] - [ -0.406602110000000, -0.563276260000000, -1.838937710000000 ]- # 19 (Br) - [ -1.583866150000000, 0.426432520000000, 0.215489350000000 ] - [ 0.646807400000000, -2.058440850000000, 0.430399230000000 ] - [ 0.010063560000000, 0.610597990000000, -1.770027130000000 ]- # 20 (Br) - [ -1.583866150000000, -0.426432520000000, 0.215489350000000 ] - [ -0.646807400000000, -2.058440850000000, -0.430399230000000 ] - [ 0.010063560000000, -0.610597990000000, -1.770027130000000 ]- # 21 (Br) - [ -1.495037250000000, 0.393083110000000, -0.211281280000000 ] - [ 0.569136430000000, -1.833040080000000, 0.625798750000000 ] - [ -0.406602110000000, 0.563276260000000, -1.838937710000000 ]- # 22 (Br) - [ -1.358404370000000, 0.146686770000000, -0.137717900000000 ] - [ -0.086002290000000, -2.022710800000000, 0.030265020000000 ] - [ 0.040977320000000, -0.125141410000000, -1.279811240000000 ]- # 23 (Br) - [ -1.358404370000000, -0.146686770000000, -0.137717900000000 ] - [ 0.086002290000000, -2.022710800000000, -0.030265020000000 ] - [ 0.040977320000000, 0.125141410000000, -1.279811240000000 ]- # 24 (Br) - [ -1.495037250000000, -0.393083110000000, -0.211281280000000 ] - [ -0.569136430000000, -1.833040080000000, -0.625798750000000 ] - [ -0.406602110000000, -0.563276260000000, -1.838937710000000 ]dielectric_constant: - [ 6.434614980000000, 0.000000000000000, 0.507507490000000 ] - [ 0.000000000000000, 7.827314240000000, 0.000000000000000 ] - [ 0.507507810000000, 0.000000000000000, 6.430052410000000 ]displacements:- atom: 1 displacement: [ 0.0099975847298563, 0.0000000000000000, 0.0002197716299781 ] forces: - [ -0.0972711700000000, 0.0035429400000000, -0.0125816000000000 ] - [ 0.0004168600000000, -0.0006150200000000, 0.0012805400000000 ] - [ -0.0010106100000000, -0.0005500700000000, 0.0008563100000000 ] - [ -0.0007939500000000, -0.0005908500000000, 0.0010597400000000 ] - [ 0.0011007500000000, 0.0006508900000000, -0.0009308700000000 ] - [ 0.0007503500000000, -0.0044176800000000, 0.0016984700000000 ] - [ 0.0009431700000000, 0.0001906600000000, -0.0004958900000000 ] - [ 0.0004828700000000, 0.0005466600000000, -0.0005386100000000 ] - 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