# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cfd3a8f6-fdc5-4c56-b7d4-628a19f434bb/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 Ba2SiSe4 / P2_1/m (11) / materials id 14447](https://mdr.nims.go.jp/datasets/543a9157-2f70-4c81-aeab-c6641b6aeab6) ## 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/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.853811080000000, 0.000000000000000, -0.063066630000000 ] # a - [ 0.000000000000000, 6.990750000000000, 0.000000000000000 ] # b - [ -2.926743230000000, 0.000000000000000, 8.684397369999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.301029590000000, 0.250000000000000, 0.214367900000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.698970410000000, 0.750000000000000, 0.785632100000000 ] mass: 28.085500 - symbol: Se # 3 coordinates: [ 0.513493000000000, 0.992792430000000, 0.276512970000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.486507000000000, 0.492792430000000, 0.723487030000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.854643090000000, 0.750000000000000, 0.048170370000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.145356910000000, 0.250000000000000, 0.951829630000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.909484210000000, 0.750000000000000, 0.637981810000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.090515790000000, 0.250000000000000, 0.362018190000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.513493000000000, 0.507207570000000, 0.276512970000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.486507000000000, 0.007207570000000, 0.723487030000000 ] mass: 78.960000 - symbol: Ba # 11 coordinates: [ 0.791589640000000, 0.250000000000000, 0.579813440000000 ] mass: 137.327000 - symbol: Ba # 12 coordinates: [ 0.208410360000000, 0.750000000000000, 0.420186560000000 ] mass: 137.327000 - symbol: Ba # 13 coordinates: [ 0.710817620000000, 0.250000000000000, 0.042715210000000 ] mass: 137.327000 - symbol: Ba # 14 coordinates: [ 0.289182380000000, 0.750000000000000, 0.957284790000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.146358093479558, 0.000000000000000, 0.049324384985737 ] # a* - [ 0.000000000000000, 0.143046168150771, 0.000000000000000 ] # b* - [ 0.001062861513093, 0.000000000000000, 0.115507234411347 ] # c*unit_cell: lattice: - [ 6.853811080000000, 0.000000000000000, -0.063066630000000 ] # a - [ 0.000000000000000, 6.990750000000000, 0.000000000000000 ] # b - [ -2.926743230000000, 0.000000000000000, 8.684397369999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.301029590000000, 0.250000000000000, 0.214367900000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.698970410000000, 0.750000000000000, 0.785632100000000 ] mass: 28.085500 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.513493000000000, 0.992792430000000, 0.276512970000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.486507000000000, 0.492792430000000, 0.723487030000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.854643090000000, 0.750000000000000, 0.048170370000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.145356910000000, 0.250000000000000, 0.951829630000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.909484210000000, 0.750000000000000, 0.637981810000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.090515790000000, 0.250000000000000, 0.362018190000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.513493000000000, 0.507207570000000, 0.276512970000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.486507000000000, 0.007207570000000, 0.723487030000000 ] mass: 78.960000 reduced_to: 10 - symbol: Ba # 11 coordinates: [ 0.791589640000000, 0.250000000000000, 0.579813440000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 12 coordinates: [ 0.208410360000000, 0.750000000000000, 0.420186560000000 ] mass: 137.327000 reduced_to: 12 - symbol: Ba # 13 coordinates: [ 0.710817620000000, 0.250000000000000, 0.042715210000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.289182380000000, 0.750000000000000, 0.957284790000000 ] mass: 137.327000 reduced_to: 14supercell: lattice: - [ 13.707622160000000, 0.000000000000000, -0.126133260000000 ] # a - [ 0.000000000000000, 13.981500000000000, 0.000000000000000 ] # b - [ -5.853486460000000, 0.000000000000000, 17.368794739999998 ] # c points: - symbol: Si # 1 coordinates: [ 0.150514795000000, 0.125000000000000, 0.107183950000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.650514795000000, 0.125000000000000, 0.107183950000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.150514795000000, 0.625000000000000, 0.107183950000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.650514795000000, 0.625000000000000, 0.107183950000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.150514795000000, 0.125000000000000, 0.607183950000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.650514795000000, 0.125000000000000, 0.607183950000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 7 coordinates: [ 0.150514795000000, 0.625000000000000, 0.607183950000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 8 coordinates: [ 0.650514795000000, 0.625000000000000, 0.607183950000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 9 coordinates: [ 0.349485205000000, 0.375000000000000, 0.392816050000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.849485205000000, 0.375000000000000, 0.392816050000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.349485205000000, 0.875000000000000, 0.392816050000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 12 coordinates: [ 0.849485205000000, 0.875000000000000, 0.392816050000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 13 coordinates: [ 0.349485205000000, 0.375000000000000, 0.892816050000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 14 coordinates: [ 0.849485205000000, 0.375000000000000, 0.892816050000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 15 coordinates: [ 0.349485205000000, 0.875000000000000, 0.892816050000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 16 coordinates: [ 0.849485205000000, 0.875000000000000, 0.892816050000000 ] mass: 28.085500 reduced_to: 9 - symbol: Se # 17 coordinates: [ 0.256746500000000, 0.496396215000000, 0.138256485000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.756746500000000, 0.496396215000000, 0.138256485000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.256746500000000, 0.996396215000000, 0.138256485000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 20 coordinates: [ 0.756746500000000, 0.996396215000000, 0.138256485000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 21 coordinates: [ 0.256746500000000, 0.496396215000000, 0.638256485000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 22 coordinates: [ 0.756746500000000, 0.496396215000000, 0.638256485000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 23 coordinates: [ 0.256746500000000, 0.996396215000000, 0.638256485000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 24 coordinates: [ 0.756746500000000, 0.996396215000000, 0.638256485000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 25 coordinates: [ 0.243253500000000, 0.246396215000000, 0.361743515000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.743253500000000, 0.246396215000000, 0.361743515000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.243253500000000, 0.746396215000000, 0.361743515000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.743253500000000, 0.746396215000000, 0.361743515000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.243253500000000, 0.246396215000000, 0.861743515000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 30 coordinates: [ 0.743253500000000, 0.246396215000000, 0.861743515000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 31 coordinates: [ 0.243253500000000, 0.746396215000000, 0.861743515000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 32 coordinates: [ 0.743253500000000, 0.746396215000000, 0.861743515000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 33 coordinates: [ 0.427321545000000, 0.375000000000000, 0.024085185000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.927321545000000, 0.375000000000000, 0.024085185000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.427321545000000, 0.875000000000000, 0.024085185000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.927321545000000, 0.875000000000000, 0.024085185000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.427321545000000, 0.375000000000000, 0.524085185000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 38 coordinates: [ 0.927321545000000, 0.375000000000000, 0.524085185000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 39 coordinates: [ 0.427321545000000, 0.875000000000000, 0.524085185000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 40 coordinates: [ 0.927321545000000, 0.875000000000000, 0.524085185000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 41 coordinates: [ 0.072678455000000, 0.125000000000000, 0.475914815000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.572678455000000, 0.125000000000000, 0.475914815000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.072678455000000, 0.625000000000000, 0.475914815000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.572678455000000, 0.625000000000000, 0.475914815000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.072678455000000, 0.125000000000000, 0.975914815000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 46 coordinates: [ 0.572678455000000, 0.125000000000000, 0.975914815000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 47 coordinates: [ 0.072678455000000, 0.625000000000000, 0.975914815000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 48 coordinates: [ 0.572678455000000, 0.625000000000000, 0.975914815000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 49 coordinates: [ 0.454742105000000, 0.375000000000000, 0.318990905000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.954742105000000, 0.375000000000000, 0.318990905000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.454742105000000, 0.875000000000000, 0.318990905000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.954742105000000, 0.875000000000000, 0.318990905000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.454742105000000, 0.375000000000000, 0.818990905000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.954742105000000, 0.375000000000000, 0.818990905000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.454742105000000, 0.875000000000000, 0.818990905000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 56 coordinates: [ 0.954742105000000, 0.875000000000000, 0.818990905000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 57 coordinates: [ 0.045257895000000, 0.125000000000000, 0.181009095000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.545257895000000, 0.125000000000000, 0.181009095000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.045257895000000, 0.625000000000000, 0.181009095000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.545257895000000, 0.625000000000000, 0.181009095000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.045257895000000, 0.125000000000000, 0.681009095000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 62 coordinates: [ 0.545257895000000, 0.125000000000000, 0.681009095000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 63 coordinates: [ 0.045257895000000, 0.625000000000000, 0.681009095000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 64 coordinates: [ 0.545257895000000, 0.625000000000000, 0.681009095000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 65 coordinates: [ 0.256746500000000, 0.253603785000000, 0.138256485000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.756746500000000, 0.253603785000000, 0.138256485000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.256746500000000, 0.753603785000000, 0.138256485000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.756746500000000, 0.753603785000000, 0.138256485000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.256746500000000, 0.253603785000000, 0.638256485000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 70 coordinates: [ 0.756746500000000, 0.253603785000000, 0.638256485000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 71 coordinates: [ 0.256746500000000, 0.753603785000000, 0.638256485000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 72 coordinates: [ 0.756746500000000, 0.753603785000000, 0.638256485000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 73 coordinates: [ 0.243253500000000, 0.003603785000000, 0.361743515000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.743253500000000, 0.003603785000000, 0.361743515000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.243253500000000, 0.503603785000000, 0.361743515000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.743253500000000, 0.503603785000000, 0.361743515000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.243253500000000, 0.003603785000000, 0.861743515000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.743253500000000, 0.003603785000000, 0.861743515000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.243253500000000, 0.503603785000000, 0.861743515000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 80 coordinates: [ 0.743253500000000, 0.503603785000000, 0.861743515000000 ] mass: 78.960000 reduced_to: 73 - symbol: Ba # 81 coordinates: [ 0.395794820000000, 0.125000000000000, 0.289906720000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 82 coordinates: [ 0.895794820000000, 0.125000000000000, 0.289906720000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 83 coordinates: [ 0.395794820000000, 0.625000000000000, 0.289906720000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 84 coordinates: [ 0.895794820000000, 0.625000000000000, 0.289906720000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 85 coordinates: [ 0.395794820000000, 0.125000000000000, 0.789906720000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 86 coordinates: [ 0.895794820000000, 0.125000000000000, 0.789906720000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 87 coordinates: [ 0.395794820000000, 0.625000000000000, 0.789906720000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 88 coordinates: [ 0.895794820000000, 0.625000000000000, 0.789906720000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 89 coordinates: [ 0.104205180000000, 0.375000000000000, 0.210093280000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 90 coordinates: [ 0.604205180000000, 0.375000000000000, 0.210093280000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 91 coordinates: [ 0.104205180000000, 0.875000000000000, 0.210093280000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 92 coordinates: [ 0.604205180000000, 0.875000000000000, 0.210093280000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 93 coordinates: [ 0.104205180000000, 0.375000000000000, 0.710093280000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 94 coordinates: [ 0.604205180000000, 0.375000000000000, 0.710093280000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 95 coordinates: [ 0.104205180000000, 0.875000000000000, 0.710093280000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 96 coordinates: [ 0.604205180000000, 0.875000000000000, 0.710093280000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 97 coordinates: [ 0.355408810000000, 0.125000000000000, 0.021357605000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.855408810000000, 0.125000000000000, 0.021357605000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.355408810000000, 0.625000000000000, 0.021357605000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.855408810000000, 0.625000000000000, 0.021357605000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.355408810000000, 0.125000000000000, 0.521357605000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 102 coordinates: [ 0.855408810000000, 0.125000000000000, 0.521357605000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 103 coordinates: [ 0.355408810000000, 0.625000000000000, 0.521357605000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 104 coordinates: [ 0.855408810000000, 0.625000000000000, 0.521357605000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 105 coordinates: [ 0.144591190000000, 0.375000000000000, 0.478642395000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 106 coordinates: [ 0.644591190000000, 0.375000000000000, 0.478642395000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 107 coordinates: [ 0.144591190000000, 0.875000000000000, 0.478642395000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 108 coordinates: [ 0.644591190000000, 0.875000000000000, 0.478642395000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 109 coordinates: [ 0.144591190000000, 0.375000000000000, 0.978642395000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 110 coordinates: [ 0.644591190000000, 0.375000000000000, 0.978642395000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 111 coordinates: [ 0.144591190000000, 0.875000000000000, 0.978642395000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 112 coordinates: [ 0.644591190000000, 0.875000000000000, 0.978642395000000 ] mass: 137.327000 reduced_to: 105born_effective_charge:- # 1 (Si) - [ 2.310529060000000, 0.000000000000000, -0.275592800000000 ] - [ 0.000000000000000, 2.209095690000000, 0.000000000000000 ] - [ -0.237831170000000, 0.000000000000000, 2.532988250000000 ]- # 2 (Si) - [ 2.310529060000000, 0.000000000000000, -0.275592800000000 ] - [ 0.000000000000000, 2.209095690000000, 0.000000000000000 ] - [ -0.237831170000000, 0.000000000000000, 2.532988250000000 ]- # 3 (Se) - [ -1.704592790000000, 0.100989700000000, -0.017417300000000 ] - [ 0.182331930000000, -2.314567380000000, 0.155417000000000 ] - [ 0.024785270000000, 0.020869680000000, -1.667027870000000 ]- # 4 (Se) - [ -1.704592790000000, -0.100989700000000, -0.017417300000000 ] - [ -0.182331930000000, -2.314567380000000, -0.155417000000000 ] - [ 0.024785270000000, -0.020869680000000, -1.667027870000001 ]- # 5 (Se) - [ -1.773848310000000, 0.000000000000000, -0.303448300000000 ] - [ 0.000000000000000, -1.473617970000000, 0.000000000000000 ] - [ -0.403529340000000, 0.000000000000000, -2.741351450000000 ]- # 6 (Se) - [ -1.773848310000000, 0.000000000000000, -0.303448300000000 ] - [ 0.000000000000000, -1.473617970000000, 0.000000000000000 ] - [ -0.403529340000000, 0.000000000000000, -2.741351450000000 ]- # 7 (Se) - [ -2.542693210000000, 0.000000000000000, 0.785488540000000 ] - [ 0.000000000000000, -1.561678130000000, 0.000000000000000 ] - [ 0.779603350000000, 0.000000000000000, -2.071368460000000 ]- # 8 (Se) - [ -2.542693210000000, 0.000000000000000, 0.785488540000000 ] - [ 0.000000000000000, -1.561678130000000, 0.000000000000000 ] - [ 0.779603350000000, 0.000000000000000, -2.071368460000000 ]- # 9 (Se) - [ -1.704592790000000, -0.100989700000000, -0.017417300000000 ] - [ -0.182331930000000, -2.314567380000000, -0.155417000000000 ] - 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