# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/88cd9035-3065-4126-924f-05cefa2c518f/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 YbRbBr3 / Pnma (62) / materials id 571418](https://mdr.nims.go.jp/datasets/5863d639-0184-408d-a812-07e18d7f4085) ## 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: - \[ 7.895562310000000, 0.000000000000000, 0.000000000000000 \] # a - \[ 0.000000000000000, 11.033409720000000, 0.000000000000000 \] # b - \[ 0.000000000000000, 0.000000000000000, 7.660252940000000 \] # c points: - symbol: Yb # 1 coordinates: \[ 0.000000000000000, 0.500000000000000, 0.500000000000000 \] mass: 173.054000 - symbol: Yb # 2 coordinates: \[ 0.000000000000000, 0.000000000000000, 0.500000000000000 \] mass: 173.054000 - symbol: Yb # 3 coordinates: \[ 0.500000000000000, 0.500000000000000, 0.000000000000000 \] mass: 173.054000 - symbol: Yb # 4 coordinates: \[ 0.500000000000000, 0.000000000000000, 0.000000000000000 \] mass: 173.054000 - symbol: Rb # 5 coordinates: \[ 0.558332270000000, 0.750000000000000, 0.483161030000000 \] mass: 85.467800 - symbol: Rb # 6 coordinates: \[ 0.441667730000000, 0.250000000000000, 0.516838970000000 \] mass: 85.467800 - symbol: Rb # 7 coordinates: \[ 0.941667730000000, 0.250000000000000, 0.983161030000000 \] mass: 85.467800 - symbol: Rb # 8 coordinates: \[ 0.058332270000000, 0.750000000000000, 0.016838970000000 \] mass: 85.467800 - symbol: Br # 9 coordinates: \[ 0.294427470000000, 0.963258470000000, 0.296803730000000 \] mass: 79.904000 - symbol: Br # 10 coordinates: \[ 0.010874340000000, 0.250000000000000, 0.428659760000000 \] mass: 79.904000 - symbol: Br # 11 coordinates: \[ 0.989125660000000, 0.750000000000000, 0.571340240000000 \] mass: 79.904000 - symbol: Br # 12 coordinates: \[ 0.510874340000000, 0.250000000000000, 0.071340240000000 \] mass: 79.904000 - symbol: Br # 13 coordinates: \[ 0.705572530000000, 0.036741530000000, 0.703196270000000 \] mass: 79.904000 - symbol: Br # 14 coordinates: \[ 0.205572530000000, 0.036741530000000, 0.796803730000000 \] mass: 79.904000 - symbol: Br # 15 coordinates: \[ 0.489125660000000, 0.750000000000000, 0.928659760000000 \] mass: 79.904000 - symbol: Br # 16 coordinates: \[ 0.794427470000000, 0.536741530000000, 0.203196270000000 \] mass: 79.904000 - symbol: Br # 17 coordinates: \[ 0.705572530000000, 0.463258470000000, 0.703196270000000 \] mass: 79.904000 - symbol: Br # 18 coordinates: \[ 0.205572530000000, 0.463258470000000, 0.796803730000000 \] mass: 79.904000 - symbol: Br # 19 coordinates: \[ 0.294427470000000, 0.536741530000000, 0.296803730000000 \] mass: 79.904000 - symbol: Br # 20 coordinates: \[ 0.794427470000000, 0.963258470000000, 0.203196270000000 \] mass: 79.904000 reciprocal\_lattice: # without 2pi - \[ 0.126653423877545, 0.000000000000000, 0.000000000000000 \] # a\* - \[ 0.000000000000000, 0.090633813605900, 0.000000000000000 \] # b\* - \[ 0.000000000000000, 0.000000000000000, 0.130543992193553 \] # c\* unit\_cell: lattice: - \[ 7.895562310000000, 0.000000000000000, 0.000000000000000 \] # a - \[ 0.000000000000000, 11.033409720000000, 0.000000000000000 \] # b - \[ 0.000000000000000, 0.000000000000000, 7.660252940000000 \] # c points: - symbol: Yb # 1 coordinates: \[ 0.000000000000000, 0.500000000000000, 0.500000000000000 \] mass: 173.054000 reduced\_to: 1 - symbol: Yb # 2 coordinates: \[ 0.000000000000000, 0.000000000000000, 0.500000000000000 \] mass: 173.054000 reduced\_to: 2 - symbol: Yb # 3 coordinates: \[ 0.500000000000000, 0.500000000000000, 0.000000000000000 \] mass: 173.054000 reduced\_to: 3 - symbol: Yb # 4 coordinates: \[ 0.500000000000000, 0.000000000000000, 0.000000000000000 \] mass: 173.054000 reduced\_to: 4 - symbol: Rb # 5 coordinates: \[ 0.558332270000000, 0.750000000000000, 0.483161030000000 \] mass: 85.467800 reduced\_to: 5 - symbol: Rb # 6 coordinates: \[ 0.441667730000000, 0.250000000000000, 0.516838970000000 \] mass: 85.467800 reduced\_to: 6 - symbol: Rb # 7 coordinates: \[ 0.941667730000000, 0.250000000000000, 0.983161030000000 \] mass: 85.467800 reduced\_to: 7 - symbol: Rb # 8 coordinates: \[ 0.058332270000000, 0.750000000000000, 0.016838970000000 \] mass: 85.467800 reduced\_to: 8 - symbol: Br # 9 coordinates: \[ 0.294427470000000, 0.963258470000000, 0.296803730000000 \] mass: 79.904000 reduced\_to: 9 - symbol: Br # 10 coordinates: \[ 0.010874340000000, 0.250000000000000, 0.428659760000000 \] mass: 79.904000 reduced\_to: 10 - symbol: Br # 11 coordinates: \[ 0.989125660000000, 0.750000000000000, 0.571340240000000 \] mass: 79.904000 reduced\_to: 11 - symbol: Br # 12 coordinates: \[ 0.510874340000000, 0.250000000000000, 0.071340240000000 \] mass: 79.904000 reduced\_to: 12 - symbol: Br # 13 coordinates: \[ 0.705572530000000, 0.036741530000000, 0.703196270000000 \] mass: 79.904000 reduced\_to: 13 - symbol: Br # 14 coordinates: \[ 0.205572530000000, 0.036741530000000, 0.796803730000000 \] mass: 79.904000 reduced\_to: 14 - symbol: Br # 15 coordinates: \[ 0.489125660000000, 0.750000000000000, 0.928659760000000 \] mass: 79.904000 reduced\_to: 15 - symbol: Br # 16 coordinates: \[ 0.794427470000000, 0.536741530000000, 0.203196270000000 \] mass: 79.904000 reduced\_to: 16 - symbol: Br # 17 coordinates: \[ 0.705572530000000, 0.463258470000000, 0.703196270000000 \] mass: 79.904000 reduced\_to: 17 - symbol: Br # 18 coordinates: \[ 0.205572530000000, 0.463258470000000, 0.796803730000000 \] mass: 79.904000 reduced\_to: 18 - symbol: Br # 19 coordinates: \[ 0.294427470000000, 0.536741530000000, 0.296803730000000 \] mass: 79.904000 reduced\_to: 19 - symbol: Br # 20 coordinates: \[ 0.794427470000000, 0.963258470000000, 0.203196270000000 \] mass: 79.904000 reduced\_to: 20 supercell: lattice: - \[ 15.791124620000000, 0.000000000000000, 0.000000000000000 \] # a - \[ 0.000000000000000, 11.033409720000000, 0.000000000000000 \] # b - \[ 0.000000000000000, 0.000000000000000, 15.320505880000001 \] # c points: - symbol: Yb # 1 coordinates: \[ 0.000000000000000, 0.500000000000000, 0.250000000000000 \] mass: 173.054000 reduced\_to: 1 - symbol: Yb # 2 coordinates: \[ 0.500000000000000, 0.500000000000000, 0.250000000000000 \] mass: 173.054000 reduced\_to: 1 - symbol: Yb # 3 coordinates: \[ 0.000000000000000, 0.500000000000000, 0.750000000000000 \] mass: 173.054000 reduced\_to: 1 - symbol: Yb # 4 coordinates: \[ 0.500000000000000, 0.500000000000000, 0.750000000000000 \] mass: 173.054000 reduced\_to: 1 - symbol: Yb # 5 coordinates: \[ 0.000000000000000, 0.000000000000000, 0.250000000000000 \] mass: 173.054000 reduced\_to: 5 - symbol: Yb # 6 coordinates: \[ 0.500000000000000, 0.000000000000000, 0.250000000000000 \] mass: 173.054000 reduced\_to: 5 - symbol: Yb # 7 coordinates: \[ 0.000000000000000, 0.000000000000000, 0.750000000000000 \] mass: 173.054000 reduced\_to: 5 - symbol: Yb # 8 coordinates: \[ 0.500000000000000, 0.000000000000000, 0.750000000000000 \] mass: 173.054000 reduced\_to: 5 - symbol: Yb # 9 coordinates: \[ 0.250000000000000, 0.500000000000000, 0.000000000000000 \] mass: 173.054000 reduced\_to: 9 - symbol: Yb # 10 coordinates: \[ 0.750000000000000, 0.500000000000000, 0.000000000000000 \] mass: 173.054000 reduced\_to: 9 - symbol: Yb # 11 coordinates: \[ 0.250000000000000, 0.500000000000000, 0.500000000000000 \] mass: 173.054000 reduced\_to: 9 - symbol: Yb # 12 coordinates: \[ 0.750000000000000, 0.500000000000000, 0.500000000000000 \] mass: 173.054000 reduced\_to: 9 - symbol: Yb # 13 coordinates: \[ 0.250000000000000, 0.000000000000000, 0.000000000000000 \] mass: 173.054000 reduced\_to: 13 - symbol: Yb # 14 coordinates: \[ 0.750000000000000, 0.000000000000000, 0.000000000000000 \] mass: 173.054000 reduced\_to: 13 - symbol: Yb # 15 coordinates: \[ 0.250000000000000, 0.000000000000000, 0.500000000000000 \] mass: 173.054000 reduced\_to: 13 - symbol: Yb # 16 coordinates: \[ 0.750000000000000, 0.000000000000000, 0.500000000000000 \] mass: 173.054000 reduced\_to: 13 - symbol: Rb # 17 coordinates: \[ 0.279166135000000, 0.750000000000000, 0.241580515000000 \] mass: 85.467800 reduced\_to: 17 - symbol: Rb # 18 coordinates: \[ 0.779166135000000, 0.750000000000000, 0.241580515000000 \] mass: 85.467800 reduced\_to: 17 - symbol: Rb # 19 coordinates: \[ 0.279166135000000, 0.750000000000000, 0.741580515000000 \] mass: 85.467800 reduced\_to: 17 - symbol: Rb # 20 coordinates: \[ 0.779166135000000, 0.750000000000000, 0.741580515000000 \] mass: 85.467800 reduced\_to: 17 - symbol: Rb # 21 coordinates: \[ 0.220833865000000, 0.250000000000000, 0.258419485000000 \] mass: 85.467800 reduced\_to: 21 - symbol: Rb # 22 coordinates: \[ 0.720833865000000, 0.250000000000000, 0.258419485000000 \] mass: 85.467800 reduced\_to: 21 - symbol: Rb # 23 coordinates: \[ 0.220833865000000, 0.250000000000000, 0.758419485000000 \] mass: 85.467800 reduced\_to: 21 - symbol: Rb # 24 coordinates: \[ 0.720833865000000, 0.250000000000000, 0.758419485000000 \] mass: 85.467800 reduced\_to: 21 - symbol: Rb # 25 coordinates: \[ 0.470833865000000, 0.250000000000000, 0.491580515000000 \] mass: 85.467800 reduced\_to: 25 - symbol: Rb # 26 coordinates: \[ 0.970833865000000, 0.250000000000000, 0.491580515000000 \] mass: 85.467800 reduced\_to: 25 - symbol: Rb # 27 coordinates: \[ 0.470833865000000, 0.250000000000000, 0.991580515000000 \] mass: 85.467800 reduced\_to: 25 - symbol: Rb # 28 coordinates: \[ 0.970833865000000, 0.250000000000000, 0.991580515000000 \] mass: 85.467800 reduced\_to: 25 - symbol: Rb # 29 coordinates: \[ 0.029166135000000, 0.750000000000000, 0.008419485000000 \] mass: 85.467800 reduced\_to: 29 - symbol: Rb # 30 coordinates: \[ 0.529166135000000, 0.750000000000000, 0.008419485000000 \] mass: 85.467800 reduced\_to: 29 - symbol: Rb # 31 coordinates: \[ 0.029166135000000, 0.750000000000000, 0.508419485000000 \] mass: 85.467800 reduced\_to: 29 - symbol: Rb # 32 coordinates: \[ 0.529166135000000, 0.750000000000000, 0.508419485000000 \] mass: 85.467800 reduced\_to: 29 - symbol: Br # 33 coordinates: \[ 0.147213735000000, 0.963258470000000, 0.148401865000000 \] mass: 79.904000 reduced\_to: 33 - symbol: Br # 34 coordinates: \[ 0.647213735000000, 0.963258470000000, 0.148401865000000 \] mass: 79.904000 reduced\_to: 33 - symbol: Br # 35 coordinates: \[ 0.147213735000000, 0.963258470000000, 0.648401865000000 \] mass: 79.904000 reduced\_to: 33 - symbol: Br # 36 coordinates: \[ 0.647213735000000, 0.963258470000000, 0.648401865000000 \] mass: 79.904000 reduced\_to: 33 - symbol: Br # 37 coordinates: \[ 0.005437170000000, 0.250000000000000, 0.214329880000000 \] mass: 79.904000 reduced\_to: 37 - symbol: Br # 38 coordinates: \[ 0.505437170000000, 0.250000000000000, 0.214329880000000 \] mass: 79.904000 reduced\_to: 37 - symbol: Br # 39 coordinates: \[ 0.005437170000000, 0.250000000000000, 0.714329880000000 \] mass: 79.904000 reduced\_to: 37 - symbol: Br # 40 coordinates: \[ 0.505437170000000, 0.250000000000000, 0.714329880000000 \] mass: 79.904000 reduced\_to: 37 - symbol: Br # 41 coordinates: \[ 0.494562830000000, 0.750000000000000, 0.285670120000000 \] mass: 79.904000 reduced\_to: 41 - symbol: Br # 42 coordinates: \[ 0.994562830000000, 0.750000000000000, 0.285670120000000 \] mass: 79.904000 reduced\_to: 41 - symbol: Br # 43 coordinates: \[ 0.494562830000000, 0.750000000000000, 0.785670120000000 \] mass: 79.904000 reduced\_to: 41 - symbol: Br # 44 coordinates: \[ 0.994562830000000, 0.750000000000000, 0.785670120000000 \] mass: 79.904000 reduced\_to: 41 - symbol: Br # 45 coordinates: \[ 0.255437170000000, 0.250000000000000, 0.035670120000000 \] mass: 79.904000 reduced\_to: 45 - symbol: Br # 46 coordinates: \[ 0.755437170000000, 0.250000000000000, 0.035670120000000 \] mass: 79.904000 reduced\_to: 45 - symbol: Br # 47 coordinates: \[ 0.255437170000000, 0.250000000000000, 0.535670120000000 \] mass: 79.904000 reduced\_to: 45 - symbol: Br # 48 coordinates: \[ 0.755437170000000, 0.250000000000000, 0.535670120000000 \] mass: 79.904000 reduced\_to: 45 - symbol: Br # 49 coordinates: \[ 0.352786265000000, 0.036741530000000, 0.351598135000000 \] mass: 79.904000 reduced\_to: 49 - symbol: Br # 50 coordinates: \[ 0.852786265000000, 0.036741530000000, 0.351598135000000 \] mass: 79.904000 reduced\_to: 49 - symbol: Br # 51 coordinates: \[ 0.352786265000000, 0.036741530000000, 0.851598135000000 \] mass: 79.904000 reduced\_to: 49 - symbol: Br # 52 coordinates: \[ 0.852786265000000, 0.036741530000000, 0.851598135000000 \] mass: 79.904000 reduced\_to: 49 - symbol: Br # 53 coordinates: \[ 0.102786265000000, 0.036741530000000, 0.398401865000000 \] mass: 79.904000 reduced\_to: 53 - symbol: Br # 54 coordinates: \[ 0.602786265000000, 0.036741530000000, 0.398401865000000 \] mass: 79.904000 reduced\_to: 53 - symbol: Br # 55 coordinates: \[ 0.102786265000000, 0.036741530000000, 0.898401865000000 \] mass: 79.904000 reduced\_to: 53 - symbol: Br # 56 coordinates: \[ 0.602786265000000, 0.036741530000000, 0.898401865000000 \] mass: 79.904000 reduced\_to: 53 - symbol: Br # 57 coordinates: \[ 0.244562830000000, 0.750000000000000, 0.464329880000000 \] mass: 79.904000 reduced\_to: 57 - symbol: Br # 58 coordinates: \[ 0.744562830000000, 0.750000000000000, 0.464329880000000 \] mass: 79.904000 reduced\_to: 57 - symbol: Br # 59 coordinates: \[ 0.244562830000000, 0.750000000000000, 0.964329880000000 \] mass: 79.904000 reduced\_to: 57 - symbol: Br # 60 coordinates: \[ 0.744562830000000, 0.750000000000000, 0.964329880000000 \] mass: 79.904000 reduced\_to: 57 - symbol: Br # 61 coordinates: \[ 0.397213735000000, 0.536741530000000, 0.101598135000000 \] mass: 79.904000 reduced\_to: 61 - symbol: Br # 62 coordinates: \[ 0.897213735000000, 0.536741530000000, 0.101598135000000 \] mass: 79.904000 reduced\_to: 61 - symbol: Br # 63 coordinates: \[ 0.397213735000000, 0.536741530000000, 0.601598135000000 \] mass: 79.904000 reduced\_to: 61 - symbol: Br # 64 coordinates: \[ 0.897213735000000, 0.536741530000000, 0.601598135000000 \] mass: 79.904000 reduced\_to: 61 - symbol: Br # 65 coordinates: \[ 0.352786265000000, 0.463258470000000, 0.351598135000000 \] mass: 79.904000 reduced\_to: 65 - symbol: Br # 66 coordinates: \[ 0.852786265000000, 0.463258470000000, 0.351598135000000 \] mass: 79.904000 reduced\_to: 65 - symbol: Br # 67 coordinates: \[ 0.352786265000000, 0.463258470000000, 0.851598135000000 \] mass: 79.904000 reduced\_to: 65 - symbol: Br # 68 coordinates: \[ 0.852786265000000, 0.463258470000000, 0.851598135000000 \] mass: 79.904000 reduced\_to: 65 - symbol: Br # 69 coordinates: \[ 0.102786265000000, 0.463258470000000, 0.398401865000000 \] mass: 79.904000 reduced\_to: 69 - symbol: Br # 70 coordinates: \[ 0.602786265000000, 0.463258470000000, 0.398401865000000 \] mass: 79.904000 reduced\_to: 69 - symbol: Br # 71 coordinates: \[ 0.102786265000000, 0.463258470000000, 0.898401865000000 \] mass: 79.904000 reduced\_to: 69 - symbol: Br # 72 coordinates: \[ 0.602786265000000, 0.463258470000000, 0.898401865000000 \] mass: 79.904000 reduced\_to: 69 - symbol: Br # 73 coordinates: \[ 0.147213735000000, 0.536741530000000, 0.148401865000000 \] mass: 79.904000 reduced\_to: 73 - symbol: Br # 74 coordinates: \[ 0.647213735000000, 0.536741530000000, 0.148401865000000 \] mass: 79.904000 reduced\_to: 73 - symbol: Br # 75 coordinates: \[ 0.147213735000000, 0.536741530000000, 0.648401865000000 \] mass: 79.904000 reduced\_to: 73 - symbol: Br # 76 coordinates: \[ 0.647213735000000, 0.536741530000000, 0.648401865000000 \] mass: 79.904000 reduced\_to: 73 - symbol: Br # 77 coordinates: \[ 0.397213735000000, 0.963258470000000, 0.101598135000000 \] mass: 79.904000 reduced\_to: 77 - symbol: Br # 78 coordinates: \[ 0.897213735000000, 0.963258470000000, 0.101598135000000 \] mass: 79.904000 reduced\_to: 77 - symbol: Br # 79 coordinates: \[ 0.397213735000000, 0.963258470000000, 0.601598135000000 \] mass: 79.904000 reduced\_to: 77 - symbol: Br # 80 coordinates: \[ 0.897213735000000, 0.963258470000000, 0.601598135000000 \] mass: 79.904000 reduced\_to: 77 born\_effective\_charge: - # 1 (Yb) - \[ 2.481104390000000, -0.027280160000000, 0.085617280000000 \] - \[ -0.010649000000000, 2.475145220000000, 0.087929180000000 \] - \[ -0.105584580000000, -0.143372180000000, 2.411645700000000 \] - # 2 (Yb) - \[ 2.481104390000000, 0.027280160000000, 0.085617280000000 \] - \[ 0.010649000000000, 2.475145220000000, -0.087929180000000 \] - \[ -0.105584580000000, 0.143372180000000, 2.411645700000000 \] - # 3 (Yb) - \[ 2.481104390000000, -0.027280160000000, -0.085617280000000 \] - \[ -0.010649000000000, 2.475145220000000, -0.087929180000000 \] - \[ 0.105584580000000, 0.143372180000000, 2.411645700000000 \] - # 4 (Yb) - \[ 2.481104390000000, 0.027280160000000, -0.085617280000000 \] - \[ 0.010649000000000, 2.475145220000000, 0.087929180000000 \] - \[ 0.105584580000000, -0.143372180000000, 2.411645700000000 \] - # 5 (Rb) - \[ 1.235907370000000, 0.000000000000000, 0.050643400000000 \] - \[ 0.000000000000000, 1.277237780000000, 0.000000000000000 \] - \[ 0.049196560000000, 0.000000000000000, 1.254115750000000 \] - # 6 (Rb) - \[ 1.235907370000000, 0.000000000000000, 0.050643400000000 \] - \[ 0.000000000000000, 1.277237780000000, 0.000000000000000 \] - \[ 0.049196560000000, 0.000000000000000, 1.254115750000000 \] - # 7 (Rb) - \[ 1.235907370000000, 0.000000000000000, -0.050643400000000 \] - \[ 0.000000000000000, 1.277237780000000, 0.000000000000000 \] - \[ -0.049196560000000, 0.000000000000000, 1.254115750000000 \] - # 8 (Rb) - \[ 1.235907370000000, 0.000000000000000, -0.050643400000000 \] - \[ 0.000000000000000, 1.277237780000000, 0.000000000000000 \] - \[ -0.049196560000000, 0.000000000000000, 1.254115750000000 \] - # 9 (Br) - \[ -1.452236390000000, 0.024657020000000, 0.546150230000000 \] - \[ 0.021318680000000, -0.873876430000000, -0.027125000000000 \] - \[ 0.546144640000000, -0.034630910000000, -1.385396630000000 \] - # 10 (Br) - \[ -0.812538960000000, 0.000000000000000, -0.050716130000000 \] - \[ 0.000000000000000, -2.004630140000000, 0.000000000000000 \] - \[ -0.019573020000000, 0.000000000000000, -0.894968180000000 \] - # 11 (Br) - \[ -0.812538960000000, 0.000000000000000, -0.050716130000000 \] - \[ 0.000000000000000, -2.004630140000000, 0.000000000000000 \] - \[ -0.019573020000000, 0.000000000000000, -0.894968180000000 \] - # 12 (Br) - \[ -0.812538960000000, 0.000000000000000, 0.050716130000000 \] - \[ 0.000000000000000, -2.004630140000000, 0.000000000000000 \] - \[ 0.019573020000000, 0.000000000000000, -0.894968180000000 \] - # 13 (Br) - \[ -1.452236390000000, 0.024657020000000, 0.546150230000000 \] - \[ 0.021318680000000, -0.873876430000000, -0.027125000000000 \] - \[ 0.546144640000000, -0.034630910000000, -1.385396630000000 \] - # 14 (Br) - \[ -1.452236390000000, 0.024657020000000, -0.546150230000000 \] - \[ 0.021318680000000, -0.873876430000000, 0.027125000000000 \] - \[ -0.546144640000000, 0.034630910000000, -1.385396630000000 \] - # 15 (Br) - \[ -0.812538960000000, 0.000000000000000, 0.050716130000000 \] - \[ 0.000000000000000, -2.004630140000000, 0.000000000000000 \] - \[ 0.019573020000000, 0.000000000000000, -0.894968180000000 \] - # 16 (Br) - \[ -1.452236390000000, -0.024657020000000, -0.546150230000000 \] - \[ -0.021318680000000, -0.873876430000000, -0.027125000000000 \] - \[ -0.546144640000000, -0.034630910000000, -1.385396630000000 \] - # 17 (Br) - \[ -1.452236390000000, -0.024657020000000, 0.546150230000000 \] - \[ -0.021318680000000, -0.873876430000000, 0.027125000000000 \] - \[ 0.546144640000000, 0.034630910000000, -1.385396630000000 \] - # 18 (Br) - \[ -1.452236390000000, -0.024657020000000, -0.546150230000000 \] - \[ -0.021318680000000, -0.873876430000000, -0.027125000000000 \] - \[ -0.546144640000000, -0.034630910000000, -1.385396630000000 \] - # 19 (Br) - \[ -1.452236390000000, -0.024657020000000, 0.546150230000000 \] - \[ -0.021318680000000, -0.873876430000000, 0.027125000000000 \] - \[ 0.546144640000000, 0.034630910000000, -1.385396630000000 \] - # 20 (Br) - \[ -1.452236390000000, 0.024657020000000, -0.546150230000000 \] - 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