# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/81995c35-2bca-4e22-91f6-4e01e1f39422/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 Ba2Ge(TeSe)2 / P2_1/m (11) / materials id 570803](https://mdr.nims.go.jp/datasets/1a9b5e55-9905-42cd-9a2c-1882580f36a3) ## 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: - [ 7.342359410000000, 0.000000000000000, -0.023714080000000 ] # a - [ 0.000000000000000, 7.153490550000000, 0.000000000000000 ] # b - [ -2.945675070000000, 0.000000000000000, 8.837165949999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.225774560000000, 0.750000000000000, 0.056186140000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.219469000000000, 0.750000000000000, 0.554805450000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.780531000000000, 0.250000000000000, 0.445194550000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.774225440000000, 0.250000000000000, 0.943813860000000 ] mass: 137.327000 - symbol: Ge # 5 coordinates: [ 0.786192720000000, 0.750000000000000, 0.698309090000000 ] mass: 72.640000 - symbol: Ge # 6 coordinates: [ 0.213807280000000, 0.250000000000000, 0.301690910000000 ] mass: 72.640000 - symbol: Te # 7 coordinates: [ 0.609215330000000, 0.750000000000000, 0.897516400000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.614312660000000, 0.750000000000000, 0.409950660000000 ] mass: 127.600000 - symbol: Te # 9 coordinates: [ 0.385687340000000, 0.250000000000000, 0.590049340000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.390784670000000, 0.250000000000000, 0.102483600000000 ] mass: 127.600000 - symbol: Se # 11 coordinates: [ 0.000535880000000, 0.493339700000000, 0.754162650000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.999464120000000, 0.993339700000000, 0.245837350000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.999464120000000, 0.506660300000000, 0.245837350000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.000535880000000, 0.006660300000000, 0.754162650000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.136342785042151, 0.000000000000000, 0.045446871219277 ] # a* - [ 0.000000000000000, 0.139791895021096, 0.000000000000000 ] # b* - [ 0.000365868846439, 0.000000000000000, 0.113280404193365 ] # c*unit_cell: lattice: - [ 7.342359410000000, 0.000000000000000, -0.023714080000000 ] # a - [ 0.000000000000000, 7.153490550000000, 0.000000000000000 ] # b - [ -2.945675070000000, 0.000000000000000, 8.837165949999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.225774560000000, 0.750000000000000, 0.056186140000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.219469000000000, 0.750000000000000, 0.554805450000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.780531000000000, 0.250000000000000, 0.445194550000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.774225440000000, 0.250000000000000, 0.943813860000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ge # 5 coordinates: [ 0.786192720000000, 0.750000000000000, 0.698309090000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 6 coordinates: [ 0.213807280000000, 0.250000000000000, 0.301690910000000 ] mass: 72.640000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.609215330000000, 0.750000000000000, 0.897516400000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.614312660000000, 0.750000000000000, 0.409950660000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.385687340000000, 0.250000000000000, 0.590049340000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.390784670000000, 0.250000000000000, 0.102483600000000 ] mass: 127.600000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.000535880000000, 0.493339700000000, 0.754162650000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.999464120000000, 0.993339700000000, 0.245837350000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.999464120000000, 0.506660300000000, 0.245837350000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.000535880000000, 0.006660300000000, 0.754162650000000 ] mass: 78.960000 reduced_to: 14supercell: lattice: - [ 14.684718820000001, 0.000000000000000, -0.047428160000000 ] # a - [ 0.000000000000000, 14.306981100000000, 0.000000000000000 ] # b - [ -5.891350140000000, 0.000000000000000, 17.674331899999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.112887280000000, 0.375000000000000, 0.028093070000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.612887280000000, 0.375000000000000, 0.028093070000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.112887280000000, 0.875000000000000, 0.028093070000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.612887280000000, 0.875000000000000, 0.028093070000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.112887280000000, 0.375000000000000, 0.528093070000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.612887280000000, 0.375000000000000, 0.528093070000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.112887280000000, 0.875000000000000, 0.528093070000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.612887280000000, 0.875000000000000, 0.528093070000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 9 coordinates: [ 0.109734500000000, 0.375000000000000, 0.277402725000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.609734500000000, 0.375000000000000, 0.277402725000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.109734500000000, 0.875000000000000, 0.277402725000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.609734500000000, 0.875000000000000, 0.277402725000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.109734500000000, 0.375000000000000, 0.777402725000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 14 coordinates: [ 0.609734500000000, 0.375000000000000, 0.777402725000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 15 coordinates: [ 0.109734500000000, 0.875000000000000, 0.777402725000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 16 coordinates: [ 0.609734500000000, 0.875000000000000, 0.777402725000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 17 coordinates: [ 0.390265500000000, 0.125000000000000, 0.222597275000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.890265500000000, 0.125000000000000, 0.222597275000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 19 coordinates: [ 0.390265500000000, 0.625000000000000, 0.222597275000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 20 coordinates: [ 0.890265500000000, 0.625000000000000, 0.222597275000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 21 coordinates: [ 0.390265500000000, 0.125000000000000, 0.722597275000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 22 coordinates: [ 0.890265500000000, 0.125000000000000, 0.722597275000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 23 coordinates: [ 0.390265500000000, 0.625000000000000, 0.722597275000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 24 coordinates: [ 0.890265500000000, 0.625000000000000, 0.722597275000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 25 coordinates: [ 0.387112720000000, 0.125000000000000, 0.471906930000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 26 coordinates: [ 0.887112720000000, 0.125000000000000, 0.471906930000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 27 coordinates: [ 0.387112720000000, 0.625000000000000, 0.471906930000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 28 coordinates: [ 0.887112720000000, 0.625000000000000, 0.471906930000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 29 coordinates: [ 0.387112720000000, 0.125000000000000, 0.971906930000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 30 coordinates: [ 0.887112720000000, 0.125000000000000, 0.971906930000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 31 coordinates: [ 0.387112720000000, 0.625000000000000, 0.971906930000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 32 coordinates: [ 0.887112720000000, 0.625000000000000, 0.971906930000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ge # 33 coordinates: [ 0.393096360000000, 0.375000000000000, 0.349154545000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 34 coordinates: [ 0.893096360000000, 0.375000000000000, 0.349154545000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 35 coordinates: [ 0.393096360000000, 0.875000000000000, 0.349154545000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 36 coordinates: [ 0.893096360000000, 0.875000000000000, 0.349154545000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 37 coordinates: [ 0.393096360000000, 0.375000000000000, 0.849154545000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 38 coordinates: [ 0.893096360000000, 0.375000000000000, 0.849154545000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 39 coordinates: [ 0.393096360000000, 0.875000000000000, 0.849154545000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 40 coordinates: [ 0.893096360000000, 0.875000000000000, 0.849154545000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 41 coordinates: [ 0.106903640000000, 0.125000000000000, 0.150845455000000 ] mass: 72.640000 reduced_to: 41 - symbol: Ge # 42 coordinates: [ 0.606903640000000, 0.125000000000000, 0.150845455000000 ] mass: 72.640000 reduced_to: 41 - symbol: Ge # 43 coordinates: [ 0.106903640000000, 0.625000000000000, 0.150845455000000 ] mass: 72.640000 reduced_to: 41 - symbol: Ge # 44 coordinates: [ 0.606903640000000, 0.625000000000000, 0.150845455000000 ] mass: 72.640000 reduced_to: 41 - symbol: Ge # 45 coordinates: [ 0.106903640000000, 0.125000000000000, 0.650845455000000 ] mass: 72.640000 reduced_to: 41 - symbol: Ge # 46 coordinates: [ 0.606903640000000, 0.125000000000000, 0.650845455000000 ] mass: 72.640000 reduced_to: 41 - symbol: Ge # 47 coordinates: [ 0.106903640000000, 0.625000000000000, 0.650845455000000 ] mass: 72.640000 reduced_to: 41 - symbol: Ge # 48 coordinates: [ 0.606903640000000, 0.625000000000000, 0.650845455000000 ] mass: 72.640000 reduced_to: 41 - symbol: Te # 49 coordinates: [ 0.304607665000000, 0.375000000000000, 0.448758200000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.804607665000000, 0.375000000000000, 0.448758200000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.304607665000000, 0.875000000000000, 0.448758200000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.804607665000000, 0.875000000000000, 0.448758200000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.304607665000000, 0.375000000000000, 0.948758200000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 54 coordinates: [ 0.804607665000000, 0.375000000000000, 0.948758200000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 55 coordinates: [ 0.304607665000000, 0.875000000000000, 0.948758200000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 56 coordinates: [ 0.804607665000000, 0.875000000000000, 0.948758200000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 57 coordinates: [ 0.307156330000000, 0.375000000000000, 0.204975330000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 58 coordinates: [ 0.807156330000000, 0.375000000000000, 0.204975330000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 59 coordinates: [ 0.307156330000000, 0.875000000000000, 0.204975330000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 60 coordinates: [ 0.807156330000000, 0.875000000000000, 0.204975330000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 61 coordinates: [ 0.307156330000000, 0.375000000000000, 0.704975330000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 62 coordinates: [ 0.807156330000000, 0.375000000000000, 0.704975330000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 63 coordinates: [ 0.307156330000000, 0.875000000000000, 0.704975330000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 64 coordinates: [ 0.807156330000000, 0.875000000000000, 0.704975330000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 65 coordinates: [ 0.192843670000000, 0.125000000000000, 0.295024670000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.692843670000000, 0.125000000000000, 0.295024670000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 67 coordinates: [ 0.192843670000000, 0.625000000000000, 0.295024670000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 68 coordinates: [ 0.692843670000000, 0.625000000000000, 0.295024670000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 69 coordinates: [ 0.192843670000000, 0.125000000000000, 0.795024670000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 70 coordinates: [ 0.692843670000000, 0.125000000000000, 0.795024670000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 71 coordinates: [ 0.192843670000000, 0.625000000000000, 0.795024670000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 72 coordinates: [ 0.692843670000000, 0.625000000000000, 0.795024670000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 73 coordinates: [ 0.195392335000000, 0.125000000000000, 0.051241800000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.695392335000000, 0.125000000000000, 0.051241800000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.195392335000000, 0.625000000000000, 0.051241800000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.695392335000000, 0.625000000000000, 0.051241800000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.195392335000000, 0.125000000000000, 0.551241800000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 78 coordinates: [ 0.695392335000000, 0.125000000000000, 0.551241800000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 79 coordinates: [ 0.195392335000000, 0.625000000000000, 0.551241800000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 80 coordinates: [ 0.695392335000000, 0.625000000000000, 0.551241800000000 ] mass: 127.600000 reduced_to: 73 - symbol: Se # 81 coordinates: [ 0.000267940000000, 0.246669850000000, 0.377081325000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.500267940000000, 0.246669850000000, 0.377081325000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.000267940000000, 0.746669850000000, 0.377081325000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.500267940000000, 0.746669850000000, 0.377081325000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.000267940000000, 0.246669850000000, 0.877081325000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 86 coordinates: [ 0.500267940000000, 0.246669850000000, 0.877081325000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 87 coordinates: [ 0.000267940000000, 0.746669850000000, 0.877081325000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 88 coordinates: [ 0.500267940000000, 0.746669850000000, 0.877081325000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 89 coordinates: [ 0.499732060000000, 0.496669850000000, 0.122918675000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.999732060000000, 0.496669850000000, 0.122918675000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.499732060000000, 0.996669850000000, 0.122918675000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.999732060000000, 0.996669850000000, 0.122918675000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.499732060000000, 0.496669850000000, 0.622918675000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 94 coordinates: [ 0.999732060000000, 0.496669850000000, 0.622918675000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 95 coordinates: [ 0.499732060000000, 0.996669850000000, 0.622918675000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 96 coordinates: [ 0.999732060000000, 0.996669850000000, 0.622918675000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 97 coordinates: [ 0.499732060000000, 0.253330150000000, 0.122918675000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.999732060000000, 0.253330150000000, 0.122918675000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.499732060000000, 0.753330150000000, 0.122918675000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.999732060000000, 0.753330150000000, 0.122918675000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.499732060000000, 0.253330150000000, 0.622918675000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 102 coordinates: [ 0.999732060000000, 0.253330150000000, 0.622918675000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 103 coordinates: [ 0.499732060000000, 0.753330150000000, 0.622918675000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 104 coordinates: [ 0.999732060000000, 0.753330150000000, 0.622918675000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 105 coordinates: [ 0.000267940000000, 0.003330150000000, 0.377081325000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 106 coordinates: [ 0.500267940000000, 0.003330150000000, 0.377081325000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 107 coordinates: [ 0.000267940000000, 0.503330150000000, 0.377081325000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 108 coordinates: [ 0.500267940000000, 0.503330150000000, 0.377081325000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 109 coordinates: [ 0.000267940000000, 0.003330150000000, 0.877081325000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 110 coordinates: [ 0.500267940000000, 0.003330150000000, 0.877081325000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 111 coordinates: [ 0.000267940000000, 0.503330150000000, 0.877081325000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 112 coordinates: [ 0.500267940000000, 0.503330150000000, 0.877081325000000 ] mass: 78.960000 reduced_to: 105born_effective_charge:- # 1 (Ba) - [ 2.604256410000000, 0.000000000000000, 0.206652590000000 ] - [ 0.000000000000000, 2.896463920000000, 0.000000000000000 ] - [ -0.052090930000000, 0.000000000000000, 3.517916010000000 ]- # 2 (Ba) - [ 2.874254790000000, 0.000000000000000, -0.291944290000000 ] - [ 0.000000000000000, 2.703040780000000, 0.000000000000000 ] - [ -0.059800170000000, 0.000000000000000, 2.165067590000000 ]- # 3 (Ba) - [ 2.874254790000000, 0.000000000000000, -0.291944290000000 ] - [ 0.000000000000000, 2.703040780000000, 0.000000000000000 ] - [ -0.059800170000000, 0.000000000000000, 2.165067590000000 ]- # 4 (Ba) - [ 2.604256410000000, 0.000000000000000, 0.206652590000000 ] - [ 0.000000000000000, 2.896463920000000, 0.000000000000000 ] - [ -0.052090930000000, 0.000000000000000, 3.517916010000000 ]- # 5 (Ge) - [ 2.133383170000000, 0.000000000000000, -0.407604050000000 ] - [ 0.000000000000000, 1.907370900000000, 0.000000000000000 ] - [ -0.259638810000000, 0.000000000000000, 2.904807770000000 ]- # 6 (Ge) - [ 2.133383170000000, 0.000000000000000, -0.407604050000000 ] - [ 0.000000000000000, 1.907370900000000, 0.000000000000000 ] - [ -0.259638810000000, 0.000000000000000, 2.904807770000000 ]- # 7 (Te) - [ -2.622699270000000, 0.000000000000000, 0.773291790000000 ] - [ 0.000000000000000, -1.401718390000000, 0.000000000000000 ] - [ 1.113691230000000, 0.000000000000000, -2.431695410000000 ]- # 8 (Te) - [ -1.586724260000000, 0.000000000000000, -0.237547670000000 ] - [ 0.000000000000000, -1.153744040000000, 0.000000000000000 ] - [ -0.649084080000000, 0.000000000000000, -3.071262330000000 ]- # 9 (Te) - [ -1.586724260000000, 0.000000000000000, -0.237547670000000 ] - [ 0.000000000000000, -1.153744040000000, 0.000000000000000 ] - [ -0.649084080000000, 0.000000000000000, -3.071262330000000 ]- # 10 (Te) - [ -2.622699270000000, 0.000000000000000, 0.773291790000000 ] - [ 0.000000000000000, -1.401718390000000, 0.000000000000000 ] - 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