# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/362fbc9c-f9f4-451e-85e3-f6de3fa174a5/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 CuHgSeCl / Pbam (55) / materials id 569687](https://mdr.nims.go.jp/datasets/73bec8e7-7d31-4784-90f7-6c88124ee85b) ## 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: "Pbam" number: 55 Hall_symbol: "-P 2 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 7.127176260000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.539159470000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.149618330000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.815757710000000, 0.477167050000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.315757710000000, 0.022832950000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.184242290000000, 0.522832950000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.684242290000000, 0.977167050000000, 0.500000000000000 ] mass: 63.546000 - symbol: Hg # 5 coordinates: [ 0.590864830000000, 0.252262190000000, 0.000000000000000 ] mass: 200.590000 - symbol: Hg # 6 coordinates: [ 0.090864830000000, 0.247737810000000, 0.000000000000000 ] mass: 200.590000 - symbol: Hg # 7 coordinates: [ 0.409135170000000, 0.747737810000000, 0.000000000000000 ] mass: 200.590000 - symbol: Hg # 8 coordinates: [ 0.909135170000000, 0.752262190000000, 0.000000000000000 ] mass: 200.590000 - symbol: Se # 9 coordinates: [ 0.844675850000000, 0.393359190000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.655324150000000, 0.893359190000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.155324150000000, 0.606640810000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.344675850000000, 0.106640810000000, 0.000000000000000 ] mass: 78.960000 - symbol: Cl # 13 coordinates: [ 0.832319970000000, 0.131606120000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.332319970000000, 0.368393880000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.167680030000000, 0.868393880000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.667680030000000, 0.631606120000000, 0.500000000000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.140308021510892, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.079750162073663, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.240986018586437 ] # c*unit_cell: lattice: - [ 7.127176260000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.539159470000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.149618330000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.815757710000000, 0.477167050000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.315757710000000, 0.022832950000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.184242290000000, 0.522832950000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.684242290000000, 0.977167050000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 4 - symbol: Hg # 5 coordinates: [ 0.590864830000000, 0.252262190000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.090864830000000, 0.247737810000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 6 - symbol: Hg # 7 coordinates: [ 0.409135170000000, 0.747737810000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 8 coordinates: [ 0.909135170000000, 0.752262190000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.844675850000000, 0.393359190000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.655324150000000, 0.893359190000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.155324150000000, 0.606640810000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.344675850000000, 0.106640810000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.832319970000000, 0.131606120000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.332319970000000, 0.368393880000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.167680030000000, 0.868393880000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.667680030000000, 0.631606120000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 16supercell: lattice: - [ 14.254352519999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.539159470000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.598473320000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.407878855000000, 0.477167050000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.907878855000000, 0.477167050000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.407878855000000, 0.477167050000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.907878855000000, 0.477167050000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.407878855000000, 0.477167050000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.907878855000000, 0.477167050000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 7 coordinates: [ 0.407878855000000, 0.477167050000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 8 coordinates: [ 0.907878855000000, 0.477167050000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 9 coordinates: [ 0.157878855000000, 0.022832950000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.657878855000000, 0.022832950000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 11 coordinates: [ 0.157878855000000, 0.022832950000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 12 coordinates: [ 0.657878855000000, 0.022832950000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 13 coordinates: [ 0.157878855000000, 0.022832950000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 14 coordinates: [ 0.657878855000000, 0.022832950000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 15 coordinates: [ 0.157878855000000, 0.022832950000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 16 coordinates: [ 0.657878855000000, 0.022832950000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 17 coordinates: [ 0.092121145000000, 0.522832950000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.592121145000000, 0.522832950000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 19 coordinates: [ 0.092121145000000, 0.522832950000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 20 coordinates: [ 0.592121145000000, 0.522832950000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 21 coordinates: [ 0.092121145000000, 0.522832950000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 22 coordinates: [ 0.592121145000000, 0.522832950000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 23 coordinates: [ 0.092121145000000, 0.522832950000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 24 coordinates: [ 0.592121145000000, 0.522832950000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 25 coordinates: [ 0.342121145000000, 0.977167050000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.842121145000000, 0.977167050000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.342121145000000, 0.977167050000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 28 coordinates: [ 0.842121145000000, 0.977167050000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 29 coordinates: [ 0.342121145000000, 0.977167050000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 30 coordinates: [ 0.842121145000000, 0.977167050000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 31 coordinates: [ 0.342121145000000, 0.977167050000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 32 coordinates: [ 0.842121145000000, 0.977167050000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Hg # 33 coordinates: [ 0.295432415000000, 0.252262190000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 34 coordinates: [ 0.795432415000000, 0.252262190000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 35 coordinates: [ 0.295432415000000, 0.252262190000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 36 coordinates: [ 0.795432415000000, 0.252262190000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 37 coordinates: [ 0.295432415000000, 0.252262190000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 38 coordinates: [ 0.795432415000000, 0.252262190000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 39 coordinates: [ 0.295432415000000, 0.252262190000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 40 coordinates: [ 0.795432415000000, 0.252262190000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 33 - symbol: Hg # 41 coordinates: [ 0.045432415000000, 0.247737810000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 41 - symbol: Hg # 42 coordinates: [ 0.545432415000000, 0.247737810000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 41 - symbol: Hg # 43 coordinates: [ 0.045432415000000, 0.247737810000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 41 - symbol: Hg # 44 coordinates: [ 0.545432415000000, 0.247737810000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 41 - symbol: Hg # 45 coordinates: [ 0.045432415000000, 0.247737810000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 41 - symbol: Hg # 46 coordinates: [ 0.545432415000000, 0.247737810000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 41 - symbol: Hg # 47 coordinates: [ 0.045432415000000, 0.247737810000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 41 - symbol: Hg # 48 coordinates: [ 0.545432415000000, 0.247737810000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 41 - symbol: Hg # 49 coordinates: [ 0.204567585000000, 0.747737810000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 50 coordinates: [ 0.704567585000000, 0.747737810000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 51 coordinates: [ 0.204567585000000, 0.747737810000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 52 coordinates: [ 0.704567585000000, 0.747737810000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 53 coordinates: [ 0.204567585000000, 0.747737810000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 54 coordinates: [ 0.704567585000000, 0.747737810000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 55 coordinates: [ 0.204567585000000, 0.747737810000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 56 coordinates: [ 0.704567585000000, 0.747737810000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 57 coordinates: [ 0.454567585000000, 0.752262190000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 57 - symbol: Hg # 58 coordinates: [ 0.954567585000000, 0.752262190000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 57 - symbol: Hg # 59 coordinates: [ 0.454567585000000, 0.752262190000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 57 - symbol: Hg # 60 coordinates: [ 0.954567585000000, 0.752262190000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 57 - symbol: Hg # 61 coordinates: [ 0.454567585000000, 0.752262190000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 57 - symbol: Hg # 62 coordinates: [ 0.954567585000000, 0.752262190000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 57 - symbol: Hg # 63 coordinates: [ 0.454567585000000, 0.752262190000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 57 - symbol: Hg # 64 coordinates: [ 0.954567585000000, 0.752262190000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 57 - symbol: Se # 65 coordinates: [ 0.422337925000000, 0.393359190000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.922337925000000, 0.393359190000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.422337925000000, 0.393359190000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.922337925000000, 0.393359190000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.422337925000000, 0.393359190000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 70 coordinates: [ 0.922337925000000, 0.393359190000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 71 coordinates: [ 0.422337925000000, 0.393359190000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 72 coordinates: [ 0.922337925000000, 0.393359190000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 73 coordinates: [ 0.327662075000000, 0.893359190000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.827662075000000, 0.893359190000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.327662075000000, 0.893359190000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.827662075000000, 0.893359190000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.327662075000000, 0.893359190000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.827662075000000, 0.893359190000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.327662075000000, 0.893359190000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 80 coordinates: [ 0.827662075000000, 0.893359190000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 81 coordinates: [ 0.077662075000000, 0.606640810000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.577662075000000, 0.606640810000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.077662075000000, 0.606640810000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.577662075000000, 0.606640810000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.077662075000000, 0.606640810000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 86 coordinates: [ 0.577662075000000, 0.606640810000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 87 coordinates: [ 0.077662075000000, 0.606640810000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 88 coordinates: [ 0.577662075000000, 0.606640810000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 89 coordinates: [ 0.172337925000000, 0.106640810000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.672337925000000, 0.106640810000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.172337925000000, 0.106640810000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.672337925000000, 0.106640810000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.172337925000000, 0.106640810000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 94 coordinates: [ 0.672337925000000, 0.106640810000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 95 coordinates: [ 0.172337925000000, 0.106640810000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 96 coordinates: [ 0.672337925000000, 0.106640810000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Cl # 97 coordinates: [ 0.416159985000000, 0.131606120000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 98 coordinates: [ 0.916159985000000, 0.131606120000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 99 coordinates: [ 0.416159985000000, 0.131606120000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 100 coordinates: [ 0.916159985000000, 0.131606120000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 101 coordinates: [ 0.416159985000000, 0.131606120000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 102 coordinates: [ 0.916159985000000, 0.131606120000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 103 coordinates: [ 0.416159985000000, 0.131606120000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 104 coordinates: [ 0.916159985000000, 0.131606120000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 105 coordinates: [ 0.166159985000000, 0.368393880000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 106 coordinates: [ 0.666159985000000, 0.368393880000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 107 coordinates: [ 0.166159985000000, 0.368393880000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 108 coordinates: [ 0.666159985000000, 0.368393880000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 109 coordinates: [ 0.166159985000000, 0.368393880000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 110 coordinates: [ 0.666159985000000, 0.368393880000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 111 coordinates: [ 0.166159985000000, 0.368393880000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 112 coordinates: [ 0.666159985000000, 0.368393880000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 105 - symbol: Cl # 113 coordinates: [ 0.083840015000000, 0.868393880000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 114 coordinates: [ 0.583840015000000, 0.868393880000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 115 coordinates: [ 0.083840015000000, 0.868393880000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 116 coordinates: [ 0.583840015000000, 0.868393880000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 117 coordinates: [ 0.083840015000000, 0.868393880000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 118 coordinates: [ 0.583840015000000, 0.868393880000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 119 coordinates: [ 0.083840015000000, 0.868393880000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 120 coordinates: [ 0.583840015000000, 0.868393880000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 121 coordinates: [ 0.333840015000000, 0.631606120000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 121 - symbol: Cl # 122 coordinates: [ 0.833840015000000, 0.631606120000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 121 - symbol: Cl # 123 coordinates: [ 0.333840015000000, 0.631606120000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 121 - symbol: Cl # 124 coordinates: [ 0.833840015000000, 0.631606120000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 121 - symbol: Cl # 125 coordinates: [ 0.333840015000000, 0.631606120000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 121 - symbol: Cl # 126 coordinates: [ 0.833840015000000, 0.631606120000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 121 - symbol: Cl # 127 coordinates: [ 0.333840015000000, 0.631606120000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 121 - symbol: Cl # 128 coordinates: [ 0.833840015000000, 0.631606120000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 121born_effective_charge:- # 1 (Cu) - [ 0.549475460000000, -0.246331560000000, 0.000000000000000 ] - [ -0.174393160000000, 1.387876180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.942662440000000 ]- # 2 (Cu) - [ 0.549475460000000, 0.246331560000000, 0.000000000000000 ] - [ 0.174393160000000, 1.387876180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.942662440000000 ]- # 3 (Cu) - [ 0.549475460000000, -0.246331560000000, 0.000000000000000 ] - [ -0.174393160000000, 1.387876180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.942662440000000 ]- # 4 (Cu) - [ 0.549475460000000, 0.246331560000000, 0.000000000000000 ] - [ 0.174393160000000, 1.387876180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.942662440000000 ]- # 5 (Hg) - [ 2.552930080000000, 0.577275470000000, 0.000000000000000 ] - [ 0.091489480000000, 1.681729920000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.197168040000000 ]- # 6 (Hg) - [ 2.552930080000000, -0.577275470000000, 0.000000000000000 ] - [ -0.091489480000000, 1.681729920000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.197168040000000 ]- # 7 (Hg) - [ 2.552930080000000, 0.577275470000000, 0.000000000000000 ] - [ 0.091489480000000, 1.681729920000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.197168040000000 ]- # 8 (Hg) - [ 2.552930080000000, -0.577275470000000, 0.000000000000000 ] - [ -0.091489480000000, 1.681729920000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.197168040000000 ]- # 9 (Se) - [ -1.466701620000000, -0.447651390000000, 0.000000000000000 ] - [ -0.385494910000000, -0.934596290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.495718990000000 ]- # 10 (Se) - [ -1.466701620000000, 0.447651390000000, 0.000000000000000 ] - [ 0.385494910000000, -0.934596290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.495718990000000 ]- # 11 (Se) - [ -1.466701620000000, -0.447651390000000, 0.000000000000000 ] - [ -0.385494910000000, -0.934596290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.495718990000000 ]- # 12 (Se) - [ -1.466701620000000, 0.447651390000000, 0.000000000000000 ] - [ 0.385494910000000, -0.934596290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.495718990000000 ]- # 13 (Cl) - [ -1.635703920000000, -0.643690510000000, 0.000000000000000 ] - [ -0.430609890000000, -2.135009810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.644111480000000 ]- # 14 (Cl) - 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