# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b8b0718a-9067-4468-a5eb-40687d2b4f11/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 Cs2HgI4 / P2_1 (4) / materials id 567594](https://mdr.nims.go.jp/datasets/001a4dc0-0e1d-4703-9510-a5608665035a) ## 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" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.775249440000000, 0.000000000000000, 0.001647570000000 ] # a - [ 0.000000000000000, 8.414137070000001, 0.000000000000000 ] # b - [ -3.769480180000000, 0.000000000000000, 10.138937889999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.713873080000000, 0.722829570000000, 0.913961320000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.196329730000000, 0.225670420000000, 0.538355270000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.286126920000000, 0.222829570000000, 0.086038680000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.803670270000000, 0.725670420000000, 0.461644730000000 ] mass: 132.905452 - symbol: Hg # 5 coordinates: [ 0.191346810000000, 0.747747520000000, 0.280792550000000 ] mass: 200.590000 - symbol: Hg # 6 coordinates: [ 0.808653190000000, 0.247747520000000, 0.719207450000000 ] mass: 200.590000 - symbol: I # 7 coordinates: [ 0.060401140000000, 0.501484020000000, 0.788104860000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.420108900000000, 0.760332390000000, 0.133543460000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.634761550000000, 0.266821330000000, 0.443370260000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.025416780000000, 0.973114790000000, 0.776724660000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.579891100000000, 0.260332390000000, 0.866456540000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.939598860000000, 0.001484020000000, 0.211895140000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.365238450000000, 0.766821330000000, 0.556629740000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.974583220000000, 0.473114790000000, 0.223275340000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.128603105721031, 0.000000000000000, 0.047812390544378 ] # a* - [ 0.000000000000000, 0.118847600375495, 0.000000000000000 ] # b* - [ -0.000020897910727, 0.000000000000000, 0.098621890831971 ] # c*unit_cell: lattice: - [ 7.775249440000000, 0.000000000000000, 0.001647570000000 ] # a - [ 0.000000000000000, 8.414137070000001, 0.000000000000000 ] # b - [ -3.769480180000000, 0.000000000000000, 10.138937889999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.713873080000000, 0.722829570000000, 0.913961320000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.196329730000000, 0.225670420000000, 0.538355270000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.286126920000000, 0.222829570000000, 0.086038680000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.803670270000000, 0.725670420000000, 0.461644730000000 ] mass: 132.905452 reduced_to: 4 - symbol: Hg # 5 coordinates: [ 0.191346810000000, 0.747747520000000, 0.280792550000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.808653190000000, 0.247747520000000, 0.719207450000000 ] mass: 200.590000 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.060401140000000, 0.501484020000000, 0.788104860000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.420108900000000, 0.760332390000000, 0.133543460000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.634761550000000, 0.266821330000000, 0.443370260000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.025416780000000, 0.973114790000000, 0.776724660000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.579891100000000, 0.260332390000000, 0.866456540000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.939598860000000, 0.001484020000000, 0.211895140000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.365238450000000, 0.766821330000000, 0.556629740000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.974583220000000, 0.473114790000000, 0.223275340000000 ] mass: 126.904470 reduced_to: 14supercell: lattice: - [ 15.550498879999999, 0.000000000000000, 0.003295140000000 ] # a - [ 0.000000000000000, 16.828274140000001, 0.000000000000000 ] # b - [ -7.538960360000000, 0.000000000000000, 20.277875779999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.356936540000000, 0.361414785000000, 0.456980660000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.856936540000000, 0.361414785000000, 0.456980660000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.356936540000000, 0.861414785000000, 0.456980660000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.856936540000000, 0.861414785000000, 0.456980660000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.356936540000000, 0.361414785000000, 0.956980660000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.856936540000000, 0.361414785000000, 0.956980660000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.356936540000000, 0.861414785000000, 0.956980660000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.856936540000000, 0.861414785000000, 0.956980660000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.098164865000000, 0.112835210000000, 0.269177635000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.598164865000000, 0.112835210000000, 0.269177635000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.098164865000000, 0.612835210000000, 0.269177635000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.598164865000000, 0.612835210000000, 0.269177635000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.098164865000000, 0.112835210000000, 0.769177635000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 14 coordinates: [ 0.598164865000000, 0.112835210000000, 0.769177635000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 15 coordinates: [ 0.098164865000000, 0.612835210000000, 0.769177635000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 16 coordinates: [ 0.598164865000000, 0.612835210000000, 0.769177635000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 17 coordinates: [ 0.143063460000000, 0.111414785000000, 0.043019340000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.643063460000000, 0.111414785000000, 0.043019340000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.143063460000000, 0.611414785000000, 0.043019340000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.643063460000000, 0.611414785000000, 0.043019340000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 21 coordinates: [ 0.143063460000000, 0.111414785000000, 0.543019340000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 22 coordinates: [ 0.643063460000000, 0.111414785000000, 0.543019340000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 23 coordinates: [ 0.143063460000000, 0.611414785000000, 0.543019340000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 24 coordinates: [ 0.643063460000000, 0.611414785000000, 0.543019340000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 25 coordinates: [ 0.401835135000000, 0.362835210000000, 0.230822365000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.901835135000000, 0.362835210000000, 0.230822365000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 27 coordinates: [ 0.401835135000000, 0.862835210000000, 0.230822365000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 28 coordinates: [ 0.901835135000000, 0.862835210000000, 0.230822365000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.401835135000000, 0.362835210000000, 0.730822365000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 30 coordinates: [ 0.901835135000000, 0.362835210000000, 0.730822365000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 31 coordinates: [ 0.401835135000000, 0.862835210000000, 0.730822365000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 32 coordinates: [ 0.901835135000000, 0.862835210000000, 0.730822365000000 ] mass: 132.905452 reduced_to: 25 - symbol: Hg # 33 coordinates: [ 0.095673405000000, 0.373873760000000, 0.140396275000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 34 coordinates: [ 0.595673405000000, 0.373873760000000, 0.140396275000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 35 coordinates: [ 0.095673405000000, 0.873873760000000, 0.140396275000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 36 coordinates: [ 0.595673405000000, 0.873873760000000, 0.140396275000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 37 coordinates: [ 0.095673405000000, 0.373873760000000, 0.640396275000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 38 coordinates: [ 0.595673405000000, 0.373873760000000, 0.640396275000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 39 coordinates: [ 0.095673405000000, 0.873873760000000, 0.640396275000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 40 coordinates: [ 0.595673405000000, 0.873873760000000, 0.640396275000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 41 coordinates: [ 0.404326595000000, 0.123873760000000, 0.359603725000000 ] mass: 200.590000 reduced_to: 41 - symbol: Hg # 42 coordinates: [ 0.904326595000000, 0.123873760000000, 0.359603725000000 ] mass: 200.590000 reduced_to: 41 - symbol: Hg # 43 coordinates: [ 0.404326595000000, 0.623873760000000, 0.359603725000000 ] mass: 200.590000 reduced_to: 41 - symbol: Hg # 44 coordinates: [ 0.904326595000000, 0.623873760000000, 0.359603725000000 ] mass: 200.590000 reduced_to: 41 - symbol: Hg # 45 coordinates: [ 0.404326595000000, 0.123873760000000, 0.859603725000000 ] mass: 200.590000 reduced_to: 41 - symbol: Hg # 46 coordinates: [ 0.904326595000000, 0.123873760000000, 0.859603725000000 ] mass: 200.590000 reduced_to: 41 - symbol: Hg # 47 coordinates: [ 0.404326595000000, 0.623873760000000, 0.859603725000000 ] mass: 200.590000 reduced_to: 41 - symbol: Hg # 48 coordinates: [ 0.904326595000000, 0.623873760000000, 0.859603725000000 ] mass: 200.590000 reduced_to: 41 - symbol: I # 49 coordinates: [ 0.030200570000000, 0.250742010000000, 0.394052430000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.530200570000000, 0.250742010000000, 0.394052430000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.030200570000000, 0.750742010000000, 0.394052430000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.530200570000000, 0.750742010000000, 0.394052430000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.030200570000000, 0.250742010000000, 0.894052430000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 54 coordinates: [ 0.530200570000000, 0.250742010000000, 0.894052430000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 55 coordinates: [ 0.030200570000000, 0.750742010000000, 0.894052430000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 56 coordinates: [ 0.530200570000000, 0.750742010000000, 0.894052430000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 57 coordinates: [ 0.210054450000000, 0.380166195000000, 0.066771730000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.710054450000000, 0.380166195000000, 0.066771730000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.210054450000000, 0.880166195000000, 0.066771730000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.710054450000000, 0.880166195000000, 0.066771730000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.210054450000000, 0.380166195000000, 0.566771730000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 62 coordinates: [ 0.710054450000000, 0.380166195000000, 0.566771730000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 63 coordinates: [ 0.210054450000000, 0.880166195000000, 0.566771730000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 64 coordinates: [ 0.710054450000000, 0.880166195000000, 0.566771730000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 65 coordinates: [ 0.317380775000000, 0.133410665000000, 0.221685130000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.817380775000000, 0.133410665000000, 0.221685130000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.317380775000000, 0.633410665000000, 0.221685130000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.817380775000000, 0.633410665000000, 0.221685130000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.317380775000000, 0.133410665000000, 0.721685130000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 70 coordinates: [ 0.817380775000000, 0.133410665000000, 0.721685130000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 71 coordinates: [ 0.317380775000000, 0.633410665000000, 0.721685130000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 72 coordinates: [ 0.817380775000000, 0.633410665000000, 0.721685130000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 73 coordinates: [ 0.012708390000000, 0.486557395000000, 0.388362330000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.512708390000000, 0.486557395000000, 0.388362330000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.012708390000000, 0.986557395000000, 0.388362330000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.512708390000000, 0.986557395000000, 0.388362330000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.012708390000000, 0.486557395000000, 0.888362330000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 78 coordinates: [ 0.512708390000000, 0.486557395000000, 0.888362330000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 79 coordinates: [ 0.012708390000000, 0.986557395000000, 0.888362330000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 80 coordinates: [ 0.512708390000000, 0.986557395000000, 0.888362330000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 81 coordinates: [ 0.289945550000000, 0.130166195000000, 0.433228270000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.789945550000000, 0.130166195000000, 0.433228270000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.289945550000000, 0.630166195000000, 0.433228270000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 84 coordinates: [ 0.789945550000000, 0.630166195000000, 0.433228270000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 85 coordinates: [ 0.289945550000000, 0.130166195000000, 0.933228270000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 86 coordinates: [ 0.789945550000000, 0.130166195000000, 0.933228270000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 87 coordinates: [ 0.289945550000000, 0.630166195000000, 0.933228270000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 88 coordinates: [ 0.789945550000000, 0.630166195000000, 0.933228270000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 89 coordinates: [ 0.469799430000000, 0.000742010000000, 0.105947570000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 90 coordinates: [ 0.969799430000000, 0.000742010000000, 0.105947570000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 91 coordinates: [ 0.469799430000000, 0.500742010000000, 0.105947570000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 92 coordinates: [ 0.969799430000000, 0.500742010000000, 0.105947570000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 93 coordinates: [ 0.469799430000000, 0.000742010000000, 0.605947570000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 94 coordinates: [ 0.969799430000000, 0.000742010000000, 0.605947570000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 95 coordinates: [ 0.469799430000000, 0.500742010000000, 0.605947570000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 96 coordinates: [ 0.969799430000000, 0.500742010000000, 0.605947570000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 97 coordinates: [ 0.182619225000000, 0.383410665000000, 0.278314870000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 98 coordinates: [ 0.682619225000000, 0.383410665000000, 0.278314870000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 99 coordinates: [ 0.182619225000000, 0.883410665000000, 0.278314870000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 100 coordinates: [ 0.682619225000000, 0.883410665000000, 0.278314870000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 101 coordinates: [ 0.182619225000000, 0.383410665000000, 0.778314870000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 102 coordinates: [ 0.682619225000000, 0.383410665000000, 0.778314870000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 103 coordinates: [ 0.182619225000000, 0.883410665000000, 0.778314870000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 104 coordinates: [ 0.682619225000000, 0.883410665000000, 0.778314870000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 105 coordinates: [ 0.487291610000000, 0.236557395000000, 0.111637670000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 106 coordinates: [ 0.987291610000000, 0.236557395000000, 0.111637670000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 107 coordinates: [ 0.487291610000000, 0.736557395000000, 0.111637670000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 108 coordinates: [ 0.987291610000000, 0.736557395000000, 0.111637670000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 109 coordinates: [ 0.487291610000000, 0.236557395000000, 0.611637670000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 110 coordinates: [ 0.987291610000000, 0.236557395000000, 0.611637670000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 111 coordinates: [ 0.487291610000000, 0.736557395000000, 0.611637670000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 112 coordinates: [ 0.987291610000000, 0.736557395000000, 0.611637670000000 ] mass: 126.904470 reduced_to: 105born_effective_charge:- # 1 (Cs) - [ 1.314280410000000, -0.028659150000000, 0.016990950000000 ] - [ 0.042235110000000, 1.428746100000000, 0.024995870000000 ] - [ -0.042630260000000, 0.026202680000000, 1.592533650000000 ]- # 2 (Cs) - [ 1.369276670000000, 0.005869700000000, -0.075667810000000 ] - [ -0.016642330000000, 1.317084720000000, 0.003064550000000 ] - [ -0.018224940000000, 0.047857130000000, 1.187667610000000 ]- # 3 (Cs) - [ 1.314280410000000, 0.028659150000000, 0.016990950000000 ] - [ -0.042235110000000, 1.428746100000000, -0.024995870000000 ] - [ -0.042630260000000, -0.026202680000000, 1.592533650000000 ]- # 4 (Cs) - [ 1.369276670000000, -0.005869700000000, -0.075667810000000 ] - [ 0.016642330000000, 1.317084720000000, -0.003064550000000 ] - [ -0.018224940000000, -0.047857130000000, 1.187667610000000 ]- # 5 (Hg) - [ 1.975640790000000, -0.011604050000000, -0.167902310000000 ] - 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