# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7b821502-c1a6-4624-871a-fab8918c5f4c/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 Ba2SiTe4 / P2_1/m (11) / materials id 14448](https://mdr.nims.go.jp/datasets/e0269d32-1afa-418c-bb60-d49c1114ce29) ## 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: - [ 7.388356590000000, 0.000000000000000, -0.064839780000000 ] # a - [ 0.000000000000000, 7.551818100000000, 0.000000000000000 ] # b - [ -3.066805280000000, 0.000000000000000, 9.121001710000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.293473640000000, 0.250000000000000, 0.208989880000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.706526360000000, 0.750000000000000, 0.791010120000000 ] mass: 28.085500 - symbol: Te # 3 coordinates: [ 0.515022090000000, 0.990261370000000, 0.272229460000000 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.484977910000000, 0.490261370000000, 0.727770540000000 ] mass: 127.600000 - symbol: Te # 5 coordinates: [ 0.870900540000000, 0.750000000000000, 0.064857990000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.129099460000000, 0.250000000000000, 0.935142010000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.906887480000000, 0.750000000000000, 0.624435120000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.093112520000000, 0.250000000000000, 0.375564880000000 ] mass: 127.600000 - symbol: Te # 9 coordinates: [ 0.515022090000000, 0.509738630000000, 0.272229460000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.484977910000000, 0.009738630000000, 0.727770540000000 ] mass: 127.600000 - symbol: Ba # 11 coordinates: [ 0.777692700000000, 0.250000000000000, 0.575797320000000 ] mass: 137.327000 - symbol: Ba # 12 coordinates: [ 0.222307300000000, 0.750000000000000, 0.424202680000000 ] mass: 137.327000 - symbol: Ba # 13 coordinates: [ 0.716231110000000, 0.250000000000000, 0.048986420000000 ] mass: 137.327000 - symbol: Ba # 14 coordinates: [ 0.283768890000000, 0.750000000000000, 0.951013580000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.135748661315746, 0.000000000000000, 0.045643529571936 ] # a* - [ 0.000000000000000, 0.132418443712250, 0.000000000000000 ] # b* - [ 0.000965016082100, 0.000000000000000, 0.109961553380288 ] # c*unit_cell: lattice: - [ 7.388356590000000, 0.000000000000000, -0.064839780000000 ] # a - [ 0.000000000000000, 7.551818100000000, 0.000000000000000 ] # b - [ -3.066805280000000, 0.000000000000000, 9.121001710000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.293473640000000, 0.250000000000000, 0.208989880000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.706526360000000, 0.750000000000000, 0.791010120000000 ] mass: 28.085500 reduced_to: 2 - symbol: Te # 3 coordinates: [ 0.515022090000000, 0.990261370000000, 0.272229460000000 ] mass: 127.600000 reduced_to: 3 - symbol: Te # 4 coordinates: [ 0.484977910000000, 0.490261370000000, 0.727770540000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.870900540000000, 0.750000000000000, 0.064857990000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.129099460000000, 0.250000000000000, 0.935142010000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.906887480000000, 0.750000000000000, 0.624435120000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.093112520000000, 0.250000000000000, 0.375564880000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.515022090000000, 0.509738630000000, 0.272229460000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.484977910000000, 0.009738630000000, 0.727770540000000 ] mass: 127.600000 reduced_to: 10 - symbol: Ba # 11 coordinates: [ 0.777692700000000, 0.250000000000000, 0.575797320000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 12 coordinates: [ 0.222307300000000, 0.750000000000000, 0.424202680000000 ] mass: 137.327000 reduced_to: 12 - symbol: Ba # 13 coordinates: [ 0.716231110000000, 0.250000000000000, 0.048986420000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.283768890000000, 0.750000000000000, 0.951013580000000 ] mass: 137.327000 reduced_to: 14supercell: lattice: - [ 14.776713180000000, 0.000000000000000, -0.129679560000000 ] # a - [ 0.000000000000000, 15.103636200000000, 0.000000000000000 ] # b - [ -6.133610560000000, 0.000000000000000, 18.242003420000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.146736820000000, 0.125000000000000, 0.104494940000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.646736820000000, 0.125000000000000, 0.104494940000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.146736820000000, 0.625000000000000, 0.104494940000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.646736820000000, 0.625000000000000, 0.104494940000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.146736820000000, 0.125000000000000, 0.604494940000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.646736820000000, 0.125000000000000, 0.604494940000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 7 coordinates: [ 0.146736820000000, 0.625000000000000, 0.604494940000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 8 coordinates: [ 0.646736820000000, 0.625000000000000, 0.604494940000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 9 coordinates: [ 0.353263180000000, 0.375000000000000, 0.395505060000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.853263180000000, 0.375000000000000, 0.395505060000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.353263180000000, 0.875000000000000, 0.395505060000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 12 coordinates: [ 0.853263180000000, 0.875000000000000, 0.395505060000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 13 coordinates: [ 0.353263180000000, 0.375000000000000, 0.895505060000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 14 coordinates: [ 0.853263180000000, 0.375000000000000, 0.895505060000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 15 coordinates: [ 0.353263180000000, 0.875000000000000, 0.895505060000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 16 coordinates: [ 0.853263180000000, 0.875000000000000, 0.895505060000000 ] mass: 28.085500 reduced_to: 9 - symbol: Te # 17 coordinates: [ 0.257511045000000, 0.495130685000000, 0.136114730000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.757511045000000, 0.495130685000000, 0.136114730000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 19 coordinates: [ 0.257511045000000, 0.995130685000000, 0.136114730000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 20 coordinates: [ 0.757511045000000, 0.995130685000000, 0.136114730000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 21 coordinates: [ 0.257511045000000, 0.495130685000000, 0.636114730000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 22 coordinates: [ 0.757511045000000, 0.495130685000000, 0.636114730000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 23 coordinates: [ 0.257511045000000, 0.995130685000000, 0.636114730000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 24 coordinates: [ 0.757511045000000, 0.995130685000000, 0.636114730000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 25 coordinates: [ 0.242488955000000, 0.245130685000000, 0.363885270000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.742488955000000, 0.245130685000000, 0.363885270000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 27 coordinates: [ 0.242488955000000, 0.745130685000000, 0.363885270000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 28 coordinates: [ 0.742488955000000, 0.745130685000000, 0.363885270000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 29 coordinates: [ 0.242488955000000, 0.245130685000000, 0.863885270000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 30 coordinates: [ 0.742488955000000, 0.245130685000000, 0.863885270000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 31 coordinates: [ 0.242488955000000, 0.745130685000000, 0.863885270000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 32 coordinates: [ 0.742488955000000, 0.745130685000000, 0.863885270000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 33 coordinates: [ 0.435450270000000, 0.375000000000000, 0.032428995000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.935450270000000, 0.375000000000000, 0.032428995000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 35 coordinates: [ 0.435450270000000, 0.875000000000000, 0.032428995000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 36 coordinates: [ 0.935450270000000, 0.875000000000000, 0.032428995000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 37 coordinates: [ 0.435450270000000, 0.375000000000000, 0.532428995000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 38 coordinates: [ 0.935450270000000, 0.375000000000000, 0.532428995000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 39 coordinates: [ 0.435450270000000, 0.875000000000000, 0.532428995000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 40 coordinates: [ 0.935450270000000, 0.875000000000000, 0.532428995000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 41 coordinates: [ 0.064549730000000, 0.125000000000000, 0.467571005000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 42 coordinates: [ 0.564549730000000, 0.125000000000000, 0.467571005000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 43 coordinates: [ 0.064549730000000, 0.625000000000000, 0.467571005000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 44 coordinates: [ 0.564549730000000, 0.625000000000000, 0.467571005000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 45 coordinates: [ 0.064549730000000, 0.125000000000000, 0.967571005000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 46 coordinates: [ 0.564549730000000, 0.125000000000000, 0.967571005000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 47 coordinates: [ 0.064549730000000, 0.625000000000000, 0.967571005000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 48 coordinates: [ 0.564549730000000, 0.625000000000000, 0.967571005000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 49 coordinates: [ 0.453443740000000, 0.375000000000000, 0.312217560000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.953443740000000, 0.375000000000000, 0.312217560000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.453443740000000, 0.875000000000000, 0.312217560000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.953443740000000, 0.875000000000000, 0.312217560000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.453443740000000, 0.375000000000000, 0.812217560000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 54 coordinates: [ 0.953443740000000, 0.375000000000000, 0.812217560000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 55 coordinates: [ 0.453443740000000, 0.875000000000000, 0.812217560000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 56 coordinates: [ 0.953443740000000, 0.875000000000000, 0.812217560000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 57 coordinates: [ 0.046556260000000, 0.125000000000000, 0.187782440000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 58 coordinates: [ 0.546556260000000, 0.125000000000000, 0.187782440000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 59 coordinates: [ 0.046556260000000, 0.625000000000000, 0.187782440000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 60 coordinates: [ 0.546556260000000, 0.625000000000000, 0.187782440000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 61 coordinates: [ 0.046556260000000, 0.125000000000000, 0.687782440000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 62 coordinates: [ 0.546556260000000, 0.125000000000000, 0.687782440000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 63 coordinates: [ 0.046556260000000, 0.625000000000000, 0.687782440000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 64 coordinates: [ 0.546556260000000, 0.625000000000000, 0.687782440000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 65 coordinates: [ 0.257511045000000, 0.254869315000000, 0.136114730000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.757511045000000, 0.254869315000000, 0.136114730000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 67 coordinates: [ 0.257511045000000, 0.754869315000000, 0.136114730000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 68 coordinates: [ 0.757511045000000, 0.754869315000000, 0.136114730000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 69 coordinates: [ 0.257511045000000, 0.254869315000000, 0.636114730000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 70 coordinates: [ 0.757511045000000, 0.254869315000000, 0.636114730000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 71 coordinates: [ 0.257511045000000, 0.754869315000000, 0.636114730000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 72 coordinates: [ 0.757511045000000, 0.754869315000000, 0.636114730000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 73 coordinates: [ 0.242488955000000, 0.004869315000000, 0.363885270000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.742488955000000, 0.004869315000000, 0.363885270000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.242488955000000, 0.504869315000000, 0.363885270000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.742488955000000, 0.504869315000000, 0.363885270000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.242488955000000, 0.004869315000000, 0.863885270000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 78 coordinates: [ 0.742488955000000, 0.004869315000000, 0.863885270000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 79 coordinates: [ 0.242488955000000, 0.504869315000000, 0.863885270000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 80 coordinates: [ 0.742488955000000, 0.504869315000000, 0.863885270000000 ] mass: 127.600000 reduced_to: 73 - symbol: Ba # 81 coordinates: [ 0.388846350000000, 0.125000000000000, 0.287898660000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 82 coordinates: [ 0.888846350000000, 0.125000000000000, 0.287898660000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 83 coordinates: [ 0.388846350000000, 0.625000000000000, 0.287898660000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 84 coordinates: [ 0.888846350000000, 0.625000000000000, 0.287898660000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 85 coordinates: [ 0.388846350000000, 0.125000000000000, 0.787898660000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 86 coordinates: [ 0.888846350000000, 0.125000000000000, 0.787898660000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 87 coordinates: [ 0.388846350000000, 0.625000000000000, 0.787898660000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 88 coordinates: [ 0.888846350000000, 0.625000000000000, 0.787898660000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 89 coordinates: [ 0.111153650000000, 0.375000000000000, 0.212101340000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 90 coordinates: [ 0.611153650000000, 0.375000000000000, 0.212101340000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 91 coordinates: [ 0.111153650000000, 0.875000000000000, 0.212101340000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 92 coordinates: [ 0.611153650000000, 0.875000000000000, 0.212101340000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 93 coordinates: [ 0.111153650000000, 0.375000000000000, 0.712101340000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 94 coordinates: [ 0.611153650000000, 0.375000000000000, 0.712101340000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 95 coordinates: [ 0.111153650000000, 0.875000000000000, 0.712101340000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 96 coordinates: [ 0.611153650000000, 0.875000000000000, 0.712101340000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 97 coordinates: [ 0.358115555000000, 0.125000000000000, 0.024493210000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.858115555000000, 0.125000000000000, 0.024493210000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.358115555000000, 0.625000000000000, 0.024493210000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.858115555000000, 0.625000000000000, 0.024493210000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.358115555000000, 0.125000000000000, 0.524493210000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 102 coordinates: [ 0.858115555000000, 0.125000000000000, 0.524493210000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 103 coordinates: [ 0.358115555000000, 0.625000000000000, 0.524493210000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 104 coordinates: [ 0.858115555000000, 0.625000000000000, 0.524493210000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 105 coordinates: [ 0.141884445000000, 0.375000000000000, 0.475506790000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 106 coordinates: [ 0.641884445000000, 0.375000000000000, 0.475506790000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 107 coordinates: [ 0.141884445000000, 0.875000000000000, 0.475506790000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 108 coordinates: [ 0.641884445000000, 0.875000000000000, 0.475506790000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 109 coordinates: [ 0.141884445000000, 0.375000000000000, 0.975506790000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 110 coordinates: [ 0.641884445000000, 0.375000000000000, 0.975506790000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 111 coordinates: [ 0.141884445000000, 0.875000000000000, 0.975506790000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 112 coordinates: [ 0.641884445000000, 0.875000000000000, 0.975506790000000 ] mass: 137.327000 reduced_to: 105born_effective_charge:- # 1 (Si) - [ 2.079228510000000, 0.000000000000000, -0.366451280000000 ] - [ 0.000000000000000, 1.918149120000000, 0.000000000000000 ] - [ -0.361170520000000, 0.000000000000000, 2.699970260000000 ]- # 2 (Si) - [ 2.079228510000000, 0.000000000000000, -0.366451280000000 ] - [ 0.000000000000000, 1.918149120000000, 0.000000000000000 ] - [ -0.361170520000000, 0.000000000000000, 2.699970260000000 ]- # 3 (Te) - [ -1.618600730000000, -0.035078970000000, 0.027136040000000 ] - [ 0.569881430000000, -2.455716700000000, 0.264381660000000 ] - [ 0.065363570000000, -0.076514520000000, -1.480435640000000 ]- # 4 (Te) - [ -1.618600730000000, 0.035078970000000, 0.027136040000000 ] - [ -0.569881430000000, -2.455716700000000, -0.264381660000000 ] - [ 0.065363570000000, 0.076514520000000, -1.480435640000000 ]- # 5 (Te) - [ -1.758858280000000, 0.000000000000000, -0.389956300000000 ] - [ 0.000000000000000, -1.253507620000000, 0.000000000000000 ] - [ -0.546499050000000, 0.000000000000000, -3.140910340000000 ]- # 6 (Te) - [ -1.758858280000000, 0.000000000000000, -0.389956300000000 ] - [ 0.000000000000000, -1.253507620000000, 0.000000000000000 ] - [ -0.546499050000000, 0.000000000000000, -3.140910340000001 ]- # 7 (Te) - [ -2.682357020000000, 0.000000000000000, 0.897955190000000 ] - [ 0.000000000000000, -1.489738080000000, 0.000000000000000 ] - [ 0.960928530000000, 0.000000000000000, -2.393425260000000 ]- # 8 (Te) - [ -2.682357020000000, 0.000000000000000, 0.897955190000000 ] - [ 0.000000000000000, -1.489738080000000, 0.000000000000000 ] - [ 0.960928530000000, 0.000000000000000, -2.393425260000000 ]- # 9 (Te) - [ -1.618600730000000, 0.035078970000000, 0.027136040000000 ] - [ -0.569881430000000, -2.455716700000000, -0.264381660000000 ] - 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