# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e113312c-5f5e-4c20-8a13-6032331d5372/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 ZrHg3(SeBr3)2 / P2_1/c (14) / materials id 569970](https://mdr.nims.go.jp/datasets/7f1ff536-3a95-402a-9875-0a67d2127727) ## 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: - [ 6.861761600000000, 0.000000000000000, -0.000639780000000 ] # a - [ 0.000000000000000, 7.636188600000000, 0.000000000000000 ] # b - [ -0.463800070000000, 0.000000000000000, 13.537400780000000 ] # c points: - symbol: Zr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 - symbol: Zr # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 - symbol: Hg # 3 coordinates: [ 0.492655350000000, 0.797404770000000, 0.738082990000000 ] mass: 200.590000 - symbol: Hg # 4 coordinates: [ 0.507344650000000, 0.202595230000000, 0.261917010000000 ] mass: 200.590000 - symbol: Hg # 5 coordinates: [ 0.492655350000000, 0.702595230000000, 0.238082990000000 ] mass: 200.590000 - symbol: Hg # 6 coordinates: [ 0.507344650000000, 0.297404770000000, 0.761917010000000 ] mass: 200.590000 - symbol: Hg # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 - symbol: Hg # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 - symbol: Se # 9 coordinates: [ 0.326952260000000, 0.460962000000000, 0.331242730000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.326952260000000, 0.039038000000000, 0.831242730000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.673047740000000, 0.539038000000000, 0.668757270000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.673047740000000, 0.960962000000000, 0.168757270000000 ] mass: 78.960000 - symbol: Br # 13 coordinates: [ 0.136925120000000, 0.797360140000000, 0.067233780000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.152130020000000, 0.950408300000000, 0.327765150000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.152130020000000, 0.549591700000000, 0.827765150000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.863074880000000, 0.297360140000000, 0.432766220000000 ] mass: 79.904000 - symbol: Br # 17 coordinates: [ 0.136925120000000, 0.702639860000000, 0.567233780000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.676313960000000, 0.848528900000000, 0.438151950000000 ] mass: 79.904000 - symbol: Br # 19 coordinates: [ 0.847869980000000, 0.450408300000000, 0.172234850000000 ] mass: 79.904000 - symbol: Br # 20 coordinates: [ 0.323686040000000, 0.151471100000000, 0.561848050000000 ] mass: 79.904000 - symbol: Br # 21 coordinates: [ 0.863074880000000, 0.202639860000000, 0.932766220000000 ] mass: 79.904000 - symbol: Br # 22 coordinates: [ 0.323686040000000, 0.348528900000000, 0.061848050000000 ] mass: 79.904000 - symbol: Br # 23 coordinates: [ 0.847869980000000, 0.049591700000000, 0.672234850000000 ] mass: 79.904000 - symbol: Br # 24 coordinates: [ 0.676313960000000, 0.651471100000000, 0.938151950000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.145735636519269, 0.000000000000000, 0.004992996773723 ] # a* - [ 0.000000000000000, 0.130955382636830, 0.000000000000000 ] # b* - [ 0.000006887492440, 0.000000000000000, 0.073869660112070 ] # c*unit_cell: lattice: - [ 6.861761600000000, 0.000000000000000, -0.000639780000000 ] # a - [ 0.000000000000000, 7.636188600000000, 0.000000000000000 ] # b - [ -0.463800070000000, 0.000000000000000, 13.537400780000000 ] # c points: - symbol: Zr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 2 - symbol: Hg # 3 coordinates: [ 0.492655350000000, 0.797404770000000, 0.738082990000000 ] mass: 200.590000 reduced_to: 3 - symbol: Hg # 4 coordinates: [ 0.507344650000000, 0.202595230000000, 0.261917010000000 ] mass: 200.590000 reduced_to: 4 - symbol: Hg # 5 coordinates: [ 0.492655350000000, 0.702595230000000, 0.238082990000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.507344650000000, 0.297404770000000, 0.761917010000000 ] mass: 200.590000 reduced_to: 6 - symbol: Hg # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.326952260000000, 0.460962000000000, 0.331242730000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.326952260000000, 0.039038000000000, 0.831242730000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.673047740000000, 0.539038000000000, 0.668757270000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.673047740000000, 0.960962000000000, 0.168757270000000 ] mass: 78.960000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.136925120000000, 0.797360140000000, 0.067233780000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.152130020000000, 0.950408300000000, 0.327765150000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.152130020000000, 0.549591700000000, 0.827765150000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.863074880000000, 0.297360140000000, 0.432766220000000 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.136925120000000, 0.702639860000000, 0.567233780000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.676313960000000, 0.848528900000000, 0.438151950000000 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.847869980000000, 0.450408300000000, 0.172234850000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.323686040000000, 0.151471100000000, 0.561848050000000 ] mass: 79.904000 reduced_to: 20 - symbol: Br # 21 coordinates: [ 0.863074880000000, 0.202639860000000, 0.932766220000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.323686040000000, 0.348528900000000, 0.061848050000000 ] mass: 79.904000 reduced_to: 22 - symbol: Br # 23 coordinates: [ 0.847869980000000, 0.049591700000000, 0.672234850000000 ] mass: 79.904000 reduced_to: 23 - symbol: Br # 24 coordinates: [ 0.676313960000000, 0.651471100000000, 0.938151950000000 ] mass: 79.904000 reduced_to: 24supercell: lattice: - [ 13.723523200000001, 0.000000000000000, -0.001279560000000 ] # a - [ 0.000000000000000, 15.272377199999999, 0.000000000000000 ] # b - [ -0.463800070000000, 0.000000000000000, 13.537400780000000 ] # c points: - symbol: Zr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 5 - symbol: Hg # 9 coordinates: [ 0.246327675000000, 0.398702385000000, 0.738082990000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 10 coordinates: [ 0.746327675000000, 0.398702385000000, 0.738082990000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 11 coordinates: [ 0.246327675000000, 0.898702385000000, 0.738082990000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 12 coordinates: [ 0.746327675000000, 0.898702385000000, 0.738082990000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 13 coordinates: [ 0.253672325000000, 0.101297615000000, 0.261917010000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 14 coordinates: [ 0.753672325000000, 0.101297615000000, 0.261917010000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 15 coordinates: [ 0.253672325000000, 0.601297615000000, 0.261917010000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 16 coordinates: [ 0.753672325000000, 0.601297615000000, 0.261917010000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 17 coordinates: [ 0.246327675000000, 0.351297615000000, 0.238082990000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 18 coordinates: [ 0.746327675000000, 0.351297615000000, 0.238082990000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 19 coordinates: [ 0.246327675000000, 0.851297615000000, 0.238082990000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 20 coordinates: [ 0.746327675000000, 0.851297615000000, 0.238082990000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 21 coordinates: [ 0.253672325000000, 0.148702385000000, 0.761917010000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 22 coordinates: [ 0.753672325000000, 0.148702385000000, 0.761917010000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 23 coordinates: [ 0.253672325000000, 0.648702385000000, 0.761917010000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 24 coordinates: [ 0.753672325000000, 0.648702385000000, 0.761917010000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 29 - symbol: Hg # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 29 - symbol: Hg # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 29 - symbol: Hg # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 29 - symbol: Se # 33 coordinates: [ 0.163476130000000, 0.230481000000000, 0.331242730000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.663476130000000, 0.230481000000000, 0.331242730000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.163476130000000, 0.730481000000000, 0.331242730000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.663476130000000, 0.730481000000000, 0.331242730000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.163476130000000, 0.019519000000000, 0.831242730000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.663476130000000, 0.019519000000000, 0.831242730000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.163476130000000, 0.519519000000000, 0.831242730000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.663476130000000, 0.519519000000000, 0.831242730000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.336523870000000, 0.269519000000000, 0.668757270000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.836523870000000, 0.269519000000000, 0.668757270000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.336523870000000, 0.769519000000000, 0.668757270000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.836523870000000, 0.769519000000000, 0.668757270000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.336523870000000, 0.480481000000000, 0.168757270000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.836523870000000, 0.480481000000000, 0.168757270000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.336523870000000, 0.980481000000000, 0.168757270000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 48 coordinates: [ 0.836523870000000, 0.980481000000000, 0.168757270000000 ] mass: 78.960000 reduced_to: 45 - symbol: Br # 49 coordinates: [ 0.068462560000000, 0.398680070000000, 0.067233780000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.568462560000000, 0.398680070000000, 0.067233780000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.068462560000000, 0.898680070000000, 0.067233780000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.568462560000000, 0.898680070000000, 0.067233780000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.076065010000000, 0.475204150000000, 0.327765150000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.576065010000000, 0.475204150000000, 0.327765150000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 55 coordinates: [ 0.076065010000000, 0.975204150000000, 0.327765150000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 56 coordinates: [ 0.576065010000000, 0.975204150000000, 0.327765150000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 57 coordinates: [ 0.076065010000000, 0.274795850000000, 0.827765150000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.576065010000000, 0.274795850000000, 0.827765150000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.076065010000000, 0.774795850000000, 0.827765150000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 60 coordinates: [ 0.576065010000000, 0.774795850000000, 0.827765150000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 61 coordinates: [ 0.431537440000000, 0.148680070000000, 0.432766220000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.931537440000000, 0.148680070000000, 0.432766220000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 63 coordinates: [ 0.431537440000000, 0.648680070000000, 0.432766220000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 64 coordinates: [ 0.931537440000000, 0.648680070000000, 0.432766220000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 65 coordinates: [ 0.068462560000000, 0.351319930000000, 0.567233780000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.568462560000000, 0.351319930000000, 0.567233780000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 67 coordinates: [ 0.068462560000000, 0.851319930000000, 0.567233780000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 68 coordinates: [ 0.568462560000000, 0.851319930000000, 0.567233780000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 69 coordinates: [ 0.338156980000000, 0.424264450000000, 0.438151950000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 70 coordinates: [ 0.838156980000000, 0.424264450000000, 0.438151950000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 71 coordinates: [ 0.338156980000000, 0.924264450000000, 0.438151950000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 72 coordinates: [ 0.838156980000000, 0.924264450000000, 0.438151950000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 73 coordinates: [ 0.423934990000000, 0.225204150000000, 0.172234850000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.923934990000000, 0.225204150000000, 0.172234850000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 75 coordinates: [ 0.423934990000000, 0.725204150000000, 0.172234850000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 76 coordinates: [ 0.923934990000000, 0.725204150000000, 0.172234850000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.161843020000000, 0.075735550000000, 0.561848050000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 78 coordinates: [ 0.661843020000000, 0.075735550000000, 0.561848050000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 79 coordinates: [ 0.161843020000000, 0.575735550000000, 0.561848050000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 80 coordinates: [ 0.661843020000000, 0.575735550000000, 0.561848050000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 81 coordinates: [ 0.431537440000000, 0.101319930000000, 0.932766220000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 82 coordinates: [ 0.931537440000000, 0.101319930000000, 0.932766220000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 83 coordinates: [ 0.431537440000000, 0.601319930000000, 0.932766220000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 84 coordinates: [ 0.931537440000000, 0.601319930000000, 0.932766220000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 85 coordinates: [ 0.161843020000000, 0.174264450000000, 0.061848050000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 86 coordinates: [ 0.661843020000000, 0.174264450000000, 0.061848050000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 87 coordinates: [ 0.161843020000000, 0.674264450000000, 0.061848050000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 88 coordinates: [ 0.661843020000000, 0.674264450000000, 0.061848050000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 89 coordinates: [ 0.423934990000000, 0.024795850000000, 0.672234850000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 90 coordinates: [ 0.923934990000000, 0.024795850000000, 0.672234850000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 91 coordinates: [ 0.423934990000000, 0.524795850000000, 0.672234850000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 92 coordinates: [ 0.923934990000000, 0.524795850000000, 0.672234850000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 93 coordinates: [ 0.338156980000000, 0.325735550000000, 0.938151950000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 94 coordinates: [ 0.838156980000000, 0.325735550000000, 0.938151950000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 95 coordinates: [ 0.338156980000000, 0.825735550000000, 0.938151950000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 96 coordinates: [ 0.838156980000000, 0.825735550000000, 0.938151950000000 ] mass: 79.904000 reduced_to: 93born_effective_charge:- # 1 (Zr) - [ 6.343717670000001, -0.574844380000000, -0.270093160000000 ] - [ 0.487895850000000, 5.657374960000000, -0.071277590000000 ] - [ 0.430773840000000, -0.054531810000000, 5.538580190000000 ]- # 2 (Zr) - [ 6.343717670000002, 0.574844380000000, -0.270093160000000 ] - [ -0.487895850000000, 5.657374960000000, 0.071277590000000 ] - [ 0.430773840000000, 0.054531810000000, 5.538580190000000 ]- # 3 (Hg) - [ 1.746384100000000, 0.287245870000000, 0.195491100000000 ] - [ -0.519480240000000, 2.384412820000000, 0.260687420000000 ] - [ -0.514010430000000, 0.190652100000000, 1.948782500000000 ]- # 4 (Hg) - [ 1.746384100000000, 0.287245870000000, 0.195491100000000 ] - [ -0.519480240000000, 2.384412820000000, 0.260687420000000 ] - [ -0.514010430000000, 0.190652100000000, 1.948782500000000 ]- # 5 (Hg) - [ 1.746384100000000, -0.287245870000000, 0.195491100000000 ] - [ 0.519480240000000, 2.384412820000000, -0.260687420000000 ] - [ -0.514010430000000, -0.190652100000000, 1.948782500000000 ]- # 6 (Hg) - [ 1.746384100000000, -0.287245870000000, 0.195491100000000 ] - [ 0.519480240000000, 2.384412820000000, -0.260687420000000 ] - [ -0.514010430000000, -0.190652100000000, 1.948782500000000 ]- # 7 (Hg) - [ 2.053338630000000, 0.144937230000000, -0.524817600000000 ] - [ -0.282961920000000, 2.383896050000000, 0.125874010000000 ] - [ 0.452526100000000, 0.083001390000000, 2.691157530000000 ]- # 8 (Hg) - [ 2.053338630000000, -0.144937230000000, -0.524817600000000 ] - [ 0.282961920000000, 2.383896050000000, -0.125874010000000 ] - [ 0.452526100000000, -0.083001390000000, 2.691157530000000 ]- # 9 (Se) - [ -0.385456730000000, 0.022886050000000, 0.021906510000000 ] - [ 0.182550980000000, -1.372403410000000, 0.050811410000000 ] - [ 0.102462900000000, -0.070615860000000, -1.235352430000000 ]- # 10 (Se) - [ -0.385456730000000, -0.022886050000000, 0.021906510000000 ] - [ -0.182550980000000, -1.372403410000000, -0.050811410000000 ] - [ 0.102462900000000, 0.070615860000000, -1.235352430000000 ]- # 11 (Se) - [ -0.385456730000000, 0.022886050000000, 0.021906510000000 ] - [ 0.182550980000000, -1.372403410000000, 0.050811410000000 ] - [ 0.102462900000000, -0.070615860000000, -1.235352430000000 ]- # 12 (Se) - [ -0.385456730000000, -0.022886050000000, 0.021906510000000 ] - [ -0.182550980000000, -1.372403410000000, -0.050811410000000 ] - [ 0.102462900000000, 0.070615860000000, -1.235352430000000 ]- # 13 (Br) - [ -1.616662380000000, -0.966976270000000, -0.300019790000000 ] - [ -0.942058860000000, -2.345996930000000, -0.486523780000000 ] - [ -0.255575600000000, -0.421394110000000, -1.085440930000000 ]- # 14 (Br) - [ -1.695619680000000, 0.179284350000000, 1.184732280000000 ] - [ 0.102922420000000, -1.106473850000000, -0.318491950000000 ] - [ 1.000496780000000, -0.300884790000000, -2.266084040000000 ]- # 15 (Br) - [ -1.695619680000001, -0.179284350000000, 1.184732280000000 ] - [ -0.102922420000000, -1.106473850000000, 0.318491950000000 ] - [ 1.000496780000000, 0.300884790000000, -2.266084040000000 ]- # 16 (Br) - [ -1.616662380000000, 0.966976270000000, -0.300019790000000 ] - [ 0.942058860000000, -2.345996930000000, 0.486523780000000 ] - [ -0.255575600000000, 0.421394110000000, -1.085440930000000 ]- # 17 (Br) - [ -1.616662380000000, 0.966976270000000, -0.300019790000000 ] - [ 0.942058860000000, -2.345996930000000, 0.486523780000000 ] - [ -0.255575600000000, 0.421394110000000, -1.085440930000000 ]- # 18 (Br) - [ -2.247173470000000, -1.142164360000000, -0.704654730000000 ] - [ -1.234785970000000, -1.580174120000000, -0.128351430000000 ] - [ -0.775023610000000, -0.126477840000000, -1.476773960000000 ]- # 19 (Br) - 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