# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b5b677be-70d1-4246-92e6-26b2b8bce916/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 Li2TeO4 / P4_122 (91) / materials id 13843](https://mdr.nims.go.jp/datasets/c48e08ea-4732-46d0-b851-ad531397ff43) ## 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: "P4_122" number: 91 Hall_symbol: "P 4w 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.045173980000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.045173980000000, 0.000000000000000 ] # b - 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symbol: O # 10 coordinates: [ 0.274114900000000, 0.480683510000000, 0.485295490000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.519316490000000, 0.725885100000000, 0.764704510000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.274114900000000, 0.519316490000000, 0.014704510000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.733275500000000, 0.970673760000000, 0.005088870000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.029326240000000, 0.733275500000000, 0.255088870000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.970673760000000, 0.266724500000000, 0.755088870000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.733275500000000, 0.029326240000000, 0.494911130000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.266724500000000, 0.970673760000000, 0.994911130000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.266724500000000, 0.029326240000000, 0.505088870000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.970673760000000, 0.733275500000000, 0.744911130000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.029326240000000, 0.266724500000000, 0.244911130000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.480683510000000, 0.725885100000000, 0.235295490000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.725885100000000, 0.519316490000000, 0.985295490000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.480683510000000, 0.274114900000000, 0.264704510000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.519316490000000, 0.274114900000000, 0.735295490000000 ] mass: 15.999400 - symbol: Te # 25 coordinates: [ 0.500000000000000, 0.229403780000000, 0.500000000000000 ] mass: 127.600000 - symbol: Te # 26 coordinates: [ 0.770596220000000, 0.500000000000000, 0.750000000000000 ] mass: 127.600000 - symbol: Te # 27 coordinates: [ 0.229403780000000, 0.500000000000000, 0.250000000000000 ] mass: 127.600000 - symbol: Te # 28 coordinates: [ 0.500000000000000, 0.770596220000000, 0.000000000000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.165421210921046, 0.000000000000000, 0.000000000000000 ] # a* - 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symbol: Li # 7 coordinates: [ 0.000000000000000, 0.209289430000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.790710570000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.725885100000000, 0.480683510000000, 0.514704510000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.274114900000000, 0.480683510000000, 0.485295490000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.519316490000000, 0.725885100000000, 0.764704510000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.274114900000000, 0.519316490000000, 0.014704510000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.733275500000000, 0.970673760000000, 0.005088870000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.029326240000000, 0.733275500000000, 0.255088870000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.970673760000000, 0.266724500000000, 0.755088870000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.733275500000000, 0.029326240000000, 0.494911130000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.266724500000000, 0.970673760000000, 0.994911130000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.266724500000000, 0.029326240000000, 0.505088870000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.970673760000000, 0.733275500000000, 0.744911130000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.029326240000000, 0.266724500000000, 0.244911130000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.480683510000000, 0.725885100000000, 0.235295490000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.725885100000000, 0.519316490000000, 0.985295490000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.480683510000000, 0.274114900000000, 0.264704510000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.519316490000000, 0.274114900000000, 0.735295490000000 ] mass: 15.999400 reduced_to: 24 - symbol: Te # 25 coordinates: [ 0.500000000000000, 0.229403780000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.770596220000000, 0.500000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 26 - symbol: Te # 27 coordinates: [ 0.229403780000000, 0.500000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 27 - symbol: Te # 28 coordinates: [ 0.500000000000000, 0.770596220000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 28supercell: lattice: - [ 12.090347960000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.090347960000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.321811050000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.123022700000000, 0.123022700000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.623022700000000, 0.123022700000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.123022700000000, 0.623022700000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.623022700000000, 0.623022700000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.376977300000000, 0.123022700000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.876977300000000, 0.123022700000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.376977300000000, 0.623022700000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.876977300000000, 0.623022700000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.123022700000000, 0.376977300000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.623022700000000, 0.376977300000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.123022700000000, 0.876977300000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.623022700000000, 0.876977300000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.376977300000000, 0.376977300000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.876977300000000, 0.376977300000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.376977300000000, 0.876977300000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.876977300000000, 0.876977300000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.104644715000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.604644715000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.104644715000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.604644715000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.000000000000000, 0.395355285000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 21 - 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symbol: Li # 31 coordinates: [ 0.395355285000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 32 coordinates: [ 0.895355285000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.362942550000000, 0.240341755000000, 0.514704510000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.862942550000000, 0.240341755000000, 0.514704510000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.362942550000000, 0.740341755000000, 0.514704510000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.862942550000000, 0.740341755000000, 0.514704510000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.137057450000000, 0.240341755000000, 0.485295490000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.637057450000000, 0.240341755000000, 0.485295490000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.137057450000000, 0.740341755000000, 0.485295490000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.637057450000000, 0.740341755000000, 0.485295490000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.259658245000000, 0.362942550000000, 0.764704510000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.759658245000000, 0.362942550000000, 0.764704510000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.259658245000000, 0.862942550000000, 0.764704510000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.759658245000000, 0.862942550000000, 0.764704510000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.137057450000000, 0.259658245000000, 0.014704510000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.637057450000000, 0.259658245000000, 0.014704510000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.137057450000000, 0.759658245000000, 0.014704510000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.637057450000000, 0.759658245000000, 0.014704510000000 ] mass: 15.999400 reduced_to: 45 - 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symbol: O # 67 coordinates: [ 0.133362250000000, 0.985336880000000, 0.994911130000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.633362250000000, 0.985336880000000, 0.994911130000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.133362250000000, 0.014663120000000, 0.505088870000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.633362250000000, 0.014663120000000, 0.505088870000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.133362250000000, 0.514663120000000, 0.505088870000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.633362250000000, 0.514663120000000, 0.505088870000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.485336880000000, 0.366637750000000, 0.744911130000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.985336880000000, 0.366637750000000, 0.744911130000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.485336880000000, 0.866637750000000, 0.744911130000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.985336880000000, 0.866637750000000, 0.744911130000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.014663120000000, 0.133362250000000, 0.244911130000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.514663120000000, 0.133362250000000, 0.244911130000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.014663120000000, 0.633362250000000, 0.244911130000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.514663120000000, 0.633362250000000, 0.244911130000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.240341755000000, 0.362942550000000, 0.235295490000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.740341755000000, 0.362942550000000, 0.235295490000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.240341755000000, 0.862942550000000, 0.235295490000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.740341755000000, 0.862942550000000, 0.235295490000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.362942550000000, 0.259658245000000, 0.985295490000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.862942550000000, 0.259658245000000, 0.985295490000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.362942550000000, 0.759658245000000, 0.985295490000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.862942550000000, 0.759658245000000, 0.985295490000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.240341755000000, 0.137057450000000, 0.264704510000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.740341755000000, 0.137057450000000, 0.264704510000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.240341755000000, 0.637057450000000, 0.264704510000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.740341755000000, 0.637057450000000, 0.264704510000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.259658245000000, 0.137057450000000, 0.735295490000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.759658245000000, 0.137057450000000, 0.735295490000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.259658245000000, 0.637057450000000, 0.735295490000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.759658245000000, 0.637057450000000, 0.735295490000000 ] mass: 15.999400 reduced_to: 93 - symbol: Te # 97 coordinates: [ 0.250000000000000, 0.114701890000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 98 coordinates: [ 0.750000000000000, 0.114701890000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 99 coordinates: [ 0.250000000000000, 0.614701890000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 100 coordinates: [ 0.750000000000000, 0.614701890000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 101 coordinates: [ 0.385298110000000, 0.250000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 102 coordinates: [ 0.885298110000000, 0.250000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 103 coordinates: [ 0.385298110000000, 0.750000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 104 coordinates: [ 0.885298110000000, 0.750000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 105 coordinates: [ 0.114701890000000, 0.250000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 106 coordinates: [ 0.614701890000000, 0.250000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 107 coordinates: [ 0.114701890000000, 0.750000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 108 coordinates: [ 0.614701890000000, 0.750000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 109 coordinates: [ 0.250000000000000, 0.385298110000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 110 coordinates: [ 0.750000000000000, 0.385298110000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 111 coordinates: [ 0.250000000000000, 0.885298110000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 112 coordinates: [ 0.750000000000000, 0.885298110000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 109born_effective_charge:- # 1 (Li) - [ 1.221460120000000, -0.065088590000000, 0.195223970000000 ] - [ -0.065088590000000, 1.221460120000000, -0.195223970000000 ] - [ -0.049087390000000, 0.049087390000000, 1.143725730000000 ]- # 2 (Li) - [ 1.221460120000000, 0.065088590000000, 0.195223970000000 ] - [ 0.065088590000000, 1.221460120000000, 0.195223970000000 ] - [ -0.049087390000000, -0.049087390000000, 1.143725730000000 ]- # 3 (Li) - [ 1.221460120000000, 0.065088590000000, -0.195223970000000 ] - [ 0.065088590000000, 1.221460120000000, -0.195223970000000 ] - [ 0.049087390000000, 0.049087390000000, 1.143725730000000 ]- # 4 (Li) - [ 1.221460120000000, -0.065088590000000, -0.195223970000000 ] - [ -0.065088590000000, 1.221460120000000, 0.195223970000000 ] - [ 0.049087390000000, -0.049087390000000, 1.143725730000000 ]- # 5 (Li) - [ 0.739138780000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.357510670000000, 0.371425800000000 ] - [ 0.000000000000000, 0.171977730000000, 1.021158370000000 ]- # 6 (Li) - [ 1.357510670000000, 0.000000000000000, 0.371425800000000 ] - [ 0.000000000000000, 0.739138780000000, 0.000000000000000 ] - [ 0.171977730000000, 0.000000000000000, 1.021158370000000 ]- # 7 (Li) - [ 1.357510670000000, 0.000000000000000, -0.371425800000000 ] - [ 0.000000000000000, 0.739138780000000, 0.000000000000000 ] - [ -0.171977730000000, 0.000000000000000, 1.021158370000000 ]- # 8 (Li) - [ 0.739138780000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.357510670000000, -0.371425800000000 ] - [ 0.000000000000000, -0.171977730000000, 1.021158370000000 ]- # 9 (O) - [ -1.528770690000000, -0.390647950000000, -0.304328160000000 ] - [ -0.346622780000000, -1.566368050000000, -0.207981580000000 ] - [ -0.512991790000000, -0.410398440000000, -2.059396790000000 ]- # 10 (O) - [ -1.528770690000000, 0.390647950000000, -0.304328160000000 ] - [ 0.346622780000000, -1.566368050000000, 0.207981580000000 ] - [ -0.512991790000000, 0.410398440000000, -2.059396790000000 ]- # 11 (O) - [ -1.566368050000000, 0.346622780000000, 0.207981580000000 ] - [ 0.390647950000000, -1.528770690000000, -0.304328160000000 ] - [ 0.410398440000000, -0.512991790000000, -2.059396790000000 ]- # 12 (O) - [ -1.528770690000000, -0.390647950000000, 0.304328160000000 ] - [ -0.346622780000000, -1.566368050000000, 0.207981580000000 ] - [ 0.512991790000000, 0.410398440000000, -2.059396790000000 ]- # 13 (O) - [ -1.609417410000000, -0.222635880000000, -0.016136100000000 ] - [ -0.299289040000000, -1.728545940000000, -0.076481440000000 ] - [ 0.023971900000000, -0.193723270000000, -1.380086300000000 ]- # 14 (O) - [ -1.728545940000000, 0.299289040000000, 0.076481440000000 ] - [ 0.222635880000000, -1.609417410000000, -0.016136100000000 ] - [ 0.193723270000000, 0.023971900000000, -1.380086300000000 ]- # 15 (O) - [ -1.728545940000000, 0.299289040000000, -0.076481440000000 ] - [ 0.222635880000000, -1.609417410000000, 0.016136100000000 ] - [ -0.193723270000000, -0.023971900000000, -1.380086300000000 ]- # 16 (O) - [ -1.609417410000000, 0.222635880000000, 0.016136100000000 ] - [ 0.299289040000000, -1.728545940000000, -0.076481440000000 ] - [ -0.023971900000000, -0.193723270000000, -1.380086300000000 ]- # 17 (O) - [ -1.609417410000000, 0.222635880000000, -0.016136100000000 ] - [ 0.299289040000000, -1.728545940000000, 0.076481440000000 ] - [ 0.023971900000000, 0.193723270000000, -1.380086300000000 ]- # 18 (O) - [ -1.609417410000000, -0.222635880000000, 0.016136100000000 ] - [ -0.299289040000000, -1.728545940000000, 0.076481440000000 ] - [ -0.023971900000000, 0.193723270000000, -1.380086300000000 ]- # 19 (O) - [ -1.728545940000000, -0.299289040000000, 0.076481440000000 ] - [ -0.222635880000000, -1.609417410000000, 0.016136100000000 ] - [ 0.193723270000000, -0.023971900000000, -1.380086300000000 ]- # 20 (O) - [ -1.728545940000000, -0.299289040000000, -0.076481440000000 ] - [ -0.222635880000000, -1.609417410000000, -0.016136100000000 ] - [ -0.193723270000000, 0.023971900000000, -1.380086300000000 ]- # 21 (O) - [ -1.566368050000000, -0.346622780000000, 0.207981580000000 ] - [ -0.390647950000000, -1.528770690000000, 0.304328160000000 ] - [ 0.410398440000000, 0.512991790000000, -2.059396790000000 ]- # 22 (O) - [ -1.528770690000000, 0.390647950000000, 0.304328160000000 ] - [ 0.346622780000000, -1.566368050000000, -0.207981580000000 ] - [ 0.512991790000000, -0.410398440000000, -2.059396790000000 ]- # 23 (O) - [ -1.566368050000000, 0.346622780000000, -0.207981580000000 ] - [ 0.390647950000000, -1.528770690000000, 0.304328160000000 ] - [ -0.410398440000000, 0.512991790000000, -2.059396790000000 ]- # 24 (O) - [ -1.566368050000000, -0.346622780000000, -0.207981580000000 ] - [ -0.390647950000000, -1.528770690000000, -0.304328160000000 ] - [ -0.410398440000000, -0.512991790000000, -2.059396790000000 ]- # 25 (Te) - [ 4.204211580000000, 0.000000000000000, 0.881033490000000 ] - [ 0.000000000000000, 4.122422910000000, 0.000000000000000 ] - [ 1.248364070000000, 0.000000000000000, 4.714082090000000 ]- # 26 (Te) - [ 4.122422910000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.204211580000000, 0.881033490000000 ] - [ 0.000000000000000, 1.248364070000000, 4.714082090000000 ]- # 27 (Te) - [ 4.122422910000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.204211580000000, -0.881033490000000 ] - [ 0.000000000000000, -1.248364070000000, 4.714082090000000 ]- # 28 (Te) - [ 4.204211580000000, 0.000000000000000, -0.881033490000000 ] - [ 0.000000000000000, 4.122422910000000, 0.000000000000000 ] - [ -1.248364070000000, 0.000000000000000, 4.714082090000000 ]dielectric_constant: - [ 3.389170160000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.389170160000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.519094850000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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