# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c0bc18df-db71-48f3-bc93-e162863f45c1/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 Ba2GeSe4 / P2_1/m (11) / materials id 11902](https://mdr.nims.go.jp/datasets/2d32c713-c773-43e6-ac44-1986e55b3c69) ## 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: - [ 6.976103830000000, 0.000000000000000, -0.061363670000000 ] # a - [ 0.000000000000000, 7.038944940000000, 0.000000000000000 ] # b - [ -2.917312370000000, 0.000000000000000, 8.657614550000000 ] # c points: - symbol: Ge # 1 coordinates: [ 0.206039490000000, 0.250000000000000, 0.789235710000000 ] mass: 72.640000 - symbol: Ge # 2 coordinates: [ 0.793960510000000, 0.750000000000000, 0.210764290000000 ] mass: 72.640000 - symbol: Se # 3 coordinates: [ 0.986061800000000, 0.988168820000000, 0.726862280000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.013938200000000, 0.488168820000000, 0.273137720000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.013938200000000, 0.011831180000000, 0.273137720000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.986061800000000, 0.511831180000000, 0.726862280000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.368675600000000, 0.250000000000000, 0.061173740000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.631324400000000, 0.750000000000000, 0.938826260000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.411377510000000, 0.250000000000000, 0.628901640000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.588622490000000, 0.750000000000000, 0.371098360000000 ] mass: 78.960000 - symbol: Ba # 11 coordinates: [ 0.281819740000000, 0.750000000000000, 0.575805960000000 ] mass: 137.327000 - symbol: Ba # 12 coordinates: [ 0.718180260000000, 0.250000000000000, 0.424194040000000 ] mass: 137.327000 - symbol: Ba # 13 coordinates: [ 0.215803830000000, 0.750000000000000, 0.047565990000000 ] mass: 137.327000 - symbol: Ba # 14 coordinates: [ 0.784196170000000, 0.250000000000000, 0.952434010000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.143772637182839, 0.000000000000000, 0.048446334784103 ] # a* - [ 0.000000000000000, 0.142066745588153, 0.000000000000000 ] # b* - [ 0.001019035510552, 0.000000000000000, 0.115848636955130 ] # c*unit_cell: lattice: - [ 6.976103830000000, 0.000000000000000, -0.061363670000000 ] # a - [ 0.000000000000000, 7.038944940000000, 0.000000000000000 ] # b - [ -2.917312370000000, 0.000000000000000, 8.657614550000000 ] # c points: - symbol: Ge # 1 coordinates: [ 0.206039490000000, 0.250000000000000, 0.789235710000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 2 coordinates: [ 0.793960510000000, 0.750000000000000, 0.210764290000000 ] mass: 72.640000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.986061800000000, 0.988168820000000, 0.726862280000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.013938200000000, 0.488168820000000, 0.273137720000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.013938200000000, 0.011831180000000, 0.273137720000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.986061800000000, 0.511831180000000, 0.726862280000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.368675600000000, 0.250000000000000, 0.061173740000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.631324400000000, 0.750000000000000, 0.938826260000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.411377510000000, 0.250000000000000, 0.628901640000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.588622490000000, 0.750000000000000, 0.371098360000000 ] mass: 78.960000 reduced_to: 10 - symbol: Ba # 11 coordinates: [ 0.281819740000000, 0.750000000000000, 0.575805960000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 12 coordinates: [ 0.718180260000000, 0.250000000000000, 0.424194040000000 ] mass: 137.327000 reduced_to: 12 - symbol: Ba # 13 coordinates: [ 0.215803830000000, 0.750000000000000, 0.047565990000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.784196170000000, 0.250000000000000, 0.952434010000000 ] mass: 137.327000 reduced_to: 14supercell: lattice: - [ 13.952207659999999, 0.000000000000000, -0.122727340000000 ] # a - [ 0.000000000000000, 14.077889880000001, 0.000000000000000 ] # b - [ -5.834624740000000, 0.000000000000000, 17.315229100000000 ] # c points: - symbol: Ge # 1 coordinates: [ 0.103019745000000, 0.125000000000000, 0.394617855000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 2 coordinates: [ 0.603019745000000, 0.125000000000000, 0.394617855000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 3 coordinates: [ 0.103019745000000, 0.625000000000000, 0.394617855000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 4 coordinates: [ 0.603019745000000, 0.625000000000000, 0.394617855000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 5 coordinates: [ 0.103019745000000, 0.125000000000000, 0.894617855000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 6 coordinates: [ 0.603019745000000, 0.125000000000000, 0.894617855000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 7 coordinates: [ 0.103019745000000, 0.625000000000000, 0.894617855000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 8 coordinates: [ 0.603019745000000, 0.625000000000000, 0.894617855000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 9 coordinates: [ 0.396980255000000, 0.375000000000000, 0.105382145000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 10 coordinates: [ 0.896980255000000, 0.375000000000000, 0.105382145000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 11 coordinates: [ 0.396980255000000, 0.875000000000000, 0.105382145000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 12 coordinates: [ 0.896980255000000, 0.875000000000000, 0.105382145000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 13 coordinates: [ 0.396980255000000, 0.375000000000000, 0.605382145000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 14 coordinates: [ 0.896980255000000, 0.375000000000000, 0.605382145000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 15 coordinates: [ 0.396980255000000, 0.875000000000000, 0.605382145000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 16 coordinates: [ 0.896980255000000, 0.875000000000000, 0.605382145000000 ] mass: 72.640000 reduced_to: 9 - symbol: Se # 17 coordinates: [ 0.493030900000000, 0.494084410000000, 0.363431140000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.993030900000000, 0.494084410000000, 0.363431140000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.493030900000000, 0.994084410000000, 0.363431140000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 20 coordinates: [ 0.993030900000000, 0.994084410000000, 0.363431140000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 21 coordinates: [ 0.493030900000000, 0.494084410000000, 0.863431140000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 22 coordinates: [ 0.993030900000000, 0.494084410000000, 0.863431140000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 23 coordinates: [ 0.493030900000000, 0.994084410000000, 0.863431140000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 24 coordinates: [ 0.993030900000000, 0.994084410000000, 0.863431140000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 25 coordinates: [ 0.006969100000000, 0.244084410000000, 0.136568860000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.506969100000000, 0.244084410000000, 0.136568860000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.006969100000000, 0.744084410000000, 0.136568860000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.506969100000000, 0.744084410000000, 0.136568860000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.006969100000000, 0.244084410000000, 0.636568860000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 30 coordinates: [ 0.506969100000000, 0.244084410000000, 0.636568860000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 31 coordinates: [ 0.006969100000000, 0.744084410000000, 0.636568860000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 32 coordinates: [ 0.506969100000000, 0.744084410000000, 0.636568860000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 33 coordinates: [ 0.006969100000000, 0.005915590000000, 0.136568860000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.506969100000000, 0.005915590000000, 0.136568860000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.006969100000000, 0.505915590000000, 0.136568860000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.506969100000000, 0.505915590000000, 0.136568860000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.006969100000000, 0.005915590000000, 0.636568860000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 38 coordinates: [ 0.506969100000000, 0.005915590000000, 0.636568860000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 39 coordinates: [ 0.006969100000000, 0.505915590000000, 0.636568860000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 40 coordinates: [ 0.506969100000000, 0.505915590000000, 0.636568860000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 41 coordinates: [ 0.493030900000000, 0.255915590000000, 0.363431140000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.993030900000000, 0.255915590000000, 0.363431140000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.493030900000000, 0.755915590000000, 0.363431140000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.993030900000000, 0.755915590000000, 0.363431140000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.493030900000000, 0.255915590000000, 0.863431140000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 46 coordinates: [ 0.993030900000000, 0.255915590000000, 0.863431140000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 47 coordinates: [ 0.493030900000000, 0.755915590000000, 0.863431140000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 48 coordinates: [ 0.993030900000000, 0.755915590000000, 0.863431140000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 49 coordinates: [ 0.184337800000000, 0.125000000000000, 0.030586870000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.684337800000000, 0.125000000000000, 0.030586870000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.184337800000000, 0.625000000000000, 0.030586870000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.684337800000000, 0.625000000000000, 0.030586870000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.184337800000000, 0.125000000000000, 0.530586870000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.684337800000000, 0.125000000000000, 0.530586870000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.184337800000000, 0.625000000000000, 0.530586870000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 56 coordinates: [ 0.684337800000000, 0.625000000000000, 0.530586870000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 57 coordinates: [ 0.315662200000000, 0.375000000000000, 0.469413130000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.815662200000000, 0.375000000000000, 0.469413130000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.315662200000000, 0.875000000000000, 0.469413130000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.815662200000000, 0.875000000000000, 0.469413130000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.315662200000000, 0.375000000000000, 0.969413130000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 62 coordinates: [ 0.815662200000000, 0.375000000000000, 0.969413130000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 63 coordinates: [ 0.315662200000000, 0.875000000000000, 0.969413130000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 64 coordinates: [ 0.815662200000000, 0.875000000000000, 0.969413130000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 65 coordinates: [ 0.205688755000000, 0.125000000000000, 0.314450820000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.705688755000000, 0.125000000000000, 0.314450820000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.205688755000000, 0.625000000000000, 0.314450820000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.705688755000000, 0.625000000000000, 0.314450820000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.205688755000000, 0.125000000000000, 0.814450820000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 70 coordinates: [ 0.705688755000000, 0.125000000000000, 0.814450820000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 71 coordinates: [ 0.205688755000000, 0.625000000000000, 0.814450820000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 72 coordinates: [ 0.705688755000000, 0.625000000000000, 0.814450820000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 73 coordinates: [ 0.294311245000000, 0.375000000000000, 0.185549180000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.794311245000000, 0.375000000000000, 0.185549180000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.294311245000000, 0.875000000000000, 0.185549180000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.794311245000000, 0.875000000000000, 0.185549180000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.294311245000000, 0.375000000000000, 0.685549180000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.794311245000000, 0.375000000000000, 0.685549180000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.294311245000000, 0.875000000000000, 0.685549180000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 80 coordinates: [ 0.794311245000000, 0.875000000000000, 0.685549180000000 ] mass: 78.960000 reduced_to: 73 - symbol: Ba # 81 coordinates: [ 0.140909870000000, 0.375000000000000, 0.287902980000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 82 coordinates: [ 0.640909870000000, 0.375000000000000, 0.287902980000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 83 coordinates: [ 0.140909870000000, 0.875000000000000, 0.287902980000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 84 coordinates: [ 0.640909870000000, 0.875000000000000, 0.287902980000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 85 coordinates: [ 0.140909870000000, 0.375000000000000, 0.787902980000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 86 coordinates: [ 0.640909870000000, 0.375000000000000, 0.787902980000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 87 coordinates: [ 0.140909870000000, 0.875000000000000, 0.787902980000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 88 coordinates: [ 0.640909870000000, 0.875000000000000, 0.787902980000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 89 coordinates: [ 0.359090130000000, 0.125000000000000, 0.212097020000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 90 coordinates: [ 0.859090130000000, 0.125000000000000, 0.212097020000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 91 coordinates: [ 0.359090130000000, 0.625000000000000, 0.212097020000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 92 coordinates: [ 0.859090130000000, 0.625000000000000, 0.212097020000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 93 coordinates: [ 0.359090130000000, 0.125000000000000, 0.712097020000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 94 coordinates: [ 0.859090130000000, 0.125000000000000, 0.712097020000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 95 coordinates: [ 0.359090130000000, 0.625000000000000, 0.712097020000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 96 coordinates: [ 0.859090130000000, 0.625000000000000, 0.712097020000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 97 coordinates: [ 0.107901915000000, 0.375000000000000, 0.023782995000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.607901915000000, 0.375000000000000, 0.023782995000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.107901915000000, 0.875000000000000, 0.023782995000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.607901915000000, 0.875000000000000, 0.023782995000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.107901915000000, 0.375000000000000, 0.523782995000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 102 coordinates: [ 0.607901915000000, 0.375000000000000, 0.523782995000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 103 coordinates: [ 0.107901915000000, 0.875000000000000, 0.523782995000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 104 coordinates: [ 0.607901915000000, 0.875000000000000, 0.523782995000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 105 coordinates: [ 0.392098085000000, 0.125000000000000, 0.476217005000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 106 coordinates: [ 0.892098085000000, 0.125000000000000, 0.476217005000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 107 coordinates: [ 0.392098085000000, 0.625000000000000, 0.476217005000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 108 coordinates: [ 0.892098085000000, 0.625000000000000, 0.476217005000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 109 coordinates: [ 0.392098085000000, 0.125000000000000, 0.976217005000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 110 coordinates: [ 0.892098085000000, 0.125000000000000, 0.976217005000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 111 coordinates: [ 0.392098085000000, 0.625000000000000, 0.976217005000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 112 coordinates: [ 0.892098085000000, 0.625000000000000, 0.976217005000000 ] mass: 137.327000 reduced_to: 105born_effective_charge:- # 1 (Ge) - [ 2.296513700000000, 0.000000000000000, -0.274824450000000 ] - [ 0.000000000000000, 2.272546260000000, 0.000000000000000 ] - [ -0.227361640000000, 0.000000000000000, 2.657875500000000 ]- # 2 (Ge) - [ 2.296513700000000, 0.000000000000000, -0.274824450000000 ] - [ 0.000000000000000, 2.272546260000000, 0.000000000000000 ] - [ -0.227361640000000, 0.000000000000000, 2.657875500000000 ]- # 3 (Se) - [ -1.706613890000000, 0.006031280000000, 0.007041980000000 ] - [ -0.501100240000000, -2.418150570000000, -0.231936810000000 ] - [ 0.032674080000000, 0.025980740000000, -1.620573230000000 ]- # 4 (Se) - [ -1.706613890000000, -0.006031280000000, 0.007041980000000 ] - [ 0.501100240000000, -2.418150570000000, 0.231936810000000 ] - [ 0.032674080000000, -0.025980740000000, -1.620573230000000 ]- # 5 (Se) - [ -1.706613890000000, 0.006031280000000, 0.007041980000000 ] - [ -0.501100240000000, -2.418150570000000, -0.231936810000000 ] - [ 0.032674080000000, 0.025980740000000, -1.620573230000000 ]- # 6 (Se) - [ -1.706613890000000, -0.006031280000000, 0.007041980000000 ] - [ 0.501100240000000, -2.418150570000000, 0.231936810000000 ] - [ 0.032674080000000, -0.025980740000000, -1.620573230000000 ]- # 7 (Se) - [ -1.768977330000000, 0.000000000000000, -0.368021770000000 ] - [ 0.000000000000000, -1.398694350000000, 0.000000000000000 ] - [ -0.467945190000000, 0.000000000000000, -2.894880050000000 ]- # 8 (Se) - [ -1.768977330000000, 0.000000000000000, -0.368021770000000 ] - [ 0.000000000000000, -1.398694350000000, 0.000000000000000 ] - [ -0.467945190000000, 0.000000000000000, -2.894880050000000 ]- # 9 (Se) - [ -2.622137230000000, 0.000000000000000, 0.804976500000000 ] - [ 0.000000000000000, -1.527253580000000, 0.000000000000000 ] - 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