# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/46d60c72-17c7-404d-8761-9690d9cd0f30/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 Sr3TeO6 / P2_1/c (14) / materials id 768941](https://mdr.nims.go.jp/datasets/7c1bc01c-e6a6-4cfd-849f-b4c5322ee7c7) ## 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/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.849026460000000, 0.000000000000000, -0.006857510000000 ] # a - [ 0.000000000000000, 6.049575390000000, 0.000000000000000 ] # b - [ -5.862660200000000, 0.000000000000000, 8.377044320000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.766632400000000, 0.047831160000000, 0.752783130000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.233367600000000, 0.547831160000000, 0.747216870000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 5 coordinates: [ 0.766632400000000, 0.452168840000000, 0.252783130000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.233367600000000, 0.952168840000000, 0.247216870000000 ] mass: 87.620000 - symbol: Te # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 - symbol: O # 9 coordinates: [ 0.380071580000000, 0.544805830000000, 0.280563360000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.734168440000000, 0.763745210000000, 0.562447390000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.187289960000000, 0.821006640000000, 0.955662680000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.812710040000000, 0.321006640000000, 0.544337320000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.265831560000000, 0.263745210000000, 0.937552610000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.619928420000000, 0.044805830000000, 0.219436640000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.380071580000000, 0.955194170000000, 0.780563360000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.734168440000000, 0.736254790000000, 0.062447390000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.187289960000000, 0.678993360000000, 0.455662680000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.812710040000000, 0.178993360000000, 0.044337320000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.265831560000000, 0.236254790000000, 0.437552610000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.619928420000000, 0.455194170000000, 0.719436640000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.171109020640056, 0.000000000000000, 0.119750356670840 ] # a* - [ -0.000000000000000, 0.165300857586304, 0.000000000000000 ] # b* - [ 0.000140071100893, 0.000000000000000, 0.119471874689613 ] # c*unit_cell: lattice: - [ 5.849026460000000, 0.000000000000000, -0.006857510000000 ] # a - [ 0.000000000000000, 6.049575390000000, 0.000000000000000 ] # b - [ -5.862660200000000, 0.000000000000000, 8.377044320000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.766632400000000, 0.047831160000000, 0.752783130000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.233367600000000, 0.547831160000000, 0.747216870000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.766632400000000, 0.452168840000000, 0.252783130000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.233367600000000, 0.952168840000000, 0.247216870000000 ] mass: 87.620000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.380071580000000, 0.544805830000000, 0.280563360000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.734168440000000, 0.763745210000000, 0.562447390000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.187289960000000, 0.821006640000000, 0.955662680000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.812710040000000, 0.321006640000000, 0.544337320000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.265831560000000, 0.263745210000000, 0.937552610000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.619928420000000, 0.044805830000000, 0.219436640000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.380071580000000, 0.955194170000000, 0.780563360000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.734168440000000, 0.736254790000000, 0.062447390000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.187289960000000, 0.678993360000000, 0.455662680000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.812710040000000, 0.178993360000000, 0.044337320000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.265831560000000, 0.236254790000000, 0.437552610000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.619928420000000, 0.455194170000000, 0.719436640000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 11.698052920000000, 0.000000000000000, -0.013715020000000 ] # a - [ 0.000000000000000, 12.099150780000000, 0.000000000000000 ] # b - [ -5.862660200000000, 0.000000000000000, 8.377044320000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.383316200000000, 0.023915580000000, 0.752783130000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.883316200000000, 0.023915580000000, 0.752783130000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.383316200000000, 0.523915580000000, 0.752783130000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 8 coordinates: [ 0.883316200000000, 0.523915580000000, 0.752783130000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 9 coordinates: [ 0.116683800000000, 0.273915580000000, 0.747216870000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.616683800000000, 0.273915580000000, 0.747216870000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.116683800000000, 0.773915580000000, 0.747216870000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 12 coordinates: [ 0.616683800000000, 0.773915580000000, 0.747216870000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 17 coordinates: [ 0.383316200000000, 0.226084420000000, 0.252783130000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.883316200000000, 0.226084420000000, 0.252783130000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 19 coordinates: [ 0.383316200000000, 0.726084420000000, 0.252783130000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 20 coordinates: [ 0.883316200000000, 0.726084420000000, 0.252783130000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 21 coordinates: [ 0.116683800000000, 0.476084420000000, 0.247216870000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.616683800000000, 0.476084420000000, 0.247216870000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 23 coordinates: [ 0.116683800000000, 0.976084420000000, 0.247216870000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 24 coordinates: [ 0.616683800000000, 0.976084420000000, 0.247216870000000 ] mass: 87.620000 reduced_to: 21 - symbol: Te # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.190035790000000, 0.272402915000000, 0.280563360000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.690035790000000, 0.272402915000000, 0.280563360000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.190035790000000, 0.772402915000000, 0.280563360000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.690035790000000, 0.772402915000000, 0.280563360000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.367084220000000, 0.381872605000000, 0.562447390000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.867084220000000, 0.381872605000000, 0.562447390000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.367084220000000, 0.881872605000000, 0.562447390000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.867084220000000, 0.881872605000000, 0.562447390000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.093644980000000, 0.410503320000000, 0.955662680000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.593644980000000, 0.410503320000000, 0.955662680000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.093644980000000, 0.910503320000000, 0.955662680000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.593644980000000, 0.910503320000000, 0.955662680000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.406355020000000, 0.160503320000000, 0.544337320000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.906355020000000, 0.160503320000000, 0.544337320000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.406355020000000, 0.660503320000000, 0.544337320000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.906355020000000, 0.660503320000000, 0.544337320000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.132915780000000, 0.131872605000000, 0.937552610000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.632915780000000, 0.131872605000000, 0.937552610000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.132915780000000, 0.631872605000000, 0.937552610000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.632915780000000, 0.631872605000000, 0.937552610000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.309964210000000, 0.022402915000000, 0.219436640000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.809964210000000, 0.022402915000000, 0.219436640000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.309964210000000, 0.522402915000000, 0.219436640000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.809964210000000, 0.522402915000000, 0.219436640000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.190035790000000, 0.477597085000000, 0.780563360000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.690035790000000, 0.477597085000000, 0.780563360000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.190035790000000, 0.977597085000000, 0.780563360000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.690035790000000, 0.977597085000000, 0.780563360000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.367084220000000, 0.368127395000000, 0.062447390000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.867084220000000, 0.368127395000000, 0.062447390000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.367084220000000, 0.868127395000000, 0.062447390000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.867084220000000, 0.868127395000000, 0.062447390000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.093644980000000, 0.339496680000000, 0.455662680000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.593644980000000, 0.339496680000000, 0.455662680000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.093644980000000, 0.839496680000000, 0.455662680000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.593644980000000, 0.839496680000000, 0.455662680000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.406355020000000, 0.089496680000000, 0.044337320000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.906355020000000, 0.089496680000000, 0.044337320000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.406355020000000, 0.589496680000000, 0.044337320000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.906355020000000, 0.589496680000000, 0.044337320000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.132915780000000, 0.118127395000000, 0.437552610000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.632915780000000, 0.118127395000000, 0.437552610000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.132915780000000, 0.618127395000000, 0.437552610000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.632915780000000, 0.618127395000000, 0.437552610000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.309964210000000, 0.227597085000000, 0.719436640000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.809964210000000, 0.227597085000000, 0.719436640000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.309964210000000, 0.727597085000000, 0.719436640000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.809964210000000, 0.727597085000000, 0.719436640000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Sr) - [ 2.665198040000000, 0.193110690000000, -0.255030220000000 ] - [ -0.069111560000000, 2.794015680000000, 0.073445210000000 ] - [ 0.183012080000000, 0.152584430000000, 2.680483120000000 ]- # 2 (Sr) - [ 2.523384450000000, -0.089658110000000, 0.071637510000000 ] - [ -0.127335780000000, 2.500592210000000, -0.036815760000000 ] - [ -0.014946610000000, -0.096214340000000, 2.373620070000000 ]- # 3 (Sr) - [ 2.523384450000000, 0.089658110000000, 0.071637510000000 ] - [ 0.127335780000000, 2.500592210000000, 0.036815760000000 ] - [ -0.014946610000000, 0.096214340000000, 2.373620070000000 ]- # 4 (Sr) - [ 2.665198040000000, -0.193110690000000, -0.255030220000000 ] - [ 0.069111560000000, 2.794015680000000, -0.073445210000000 ] - [ 0.183012080000000, -0.152584430000000, 2.680483120000000 ]- # 5 (Sr) - [ 2.523384450000000, 0.089658110000000, 0.071637510000000 ] - [ 0.127335780000000, 2.500592210000000, 0.036815760000000 ] - [ -0.014946610000000, 0.096214340000000, 2.373620070000000 ]- # 6 (Sr) - [ 2.523384450000000, -0.089658110000000, 0.071637510000000 ] - [ -0.127335780000000, 2.500592210000000, -0.036815760000000 ] - [ -0.014946610000000, -0.096214340000000, 2.373620070000000 ]- # 7 (Te) - [ 4.889520900000000, 0.148834510000000, 0.191182390000000 ] - [ 0.062634850000000, 4.889332300000000, -0.062609280000000 ] - [ -0.036874640000000, -0.066313400000000, 4.870392770000000 ]- # 8 (Te) - [ 4.889520900000000, -0.148834510000000, 0.191182390000000 ] - [ -0.062634850000000, 4.889332300000000, 0.062609280000000 ] - [ -0.036874640000000, 0.066313400000000, 4.870392770000000 ]- # 9 (O) - [ -1.892404750000000, 0.104266110000000, 0.251455930000000 ] - [ 0.133466790000000, -1.695876820000000, 0.143467450000000 ] - [ 0.229341040000000, 0.119231650000000, -2.677913490000000 ]- # 10 (O) - [ -2.029916260000000, -0.447935970000000, -0.192808000000000 ] - [ -0.479371280000000, -2.489208190000000, -0.249053180000000 ] - [ -0.173901840000000, -0.264220500000000, -1.729114210000000 ]- # 11 (O) - [ -2.378422900000000, -0.488923700000000, -0.098361520000000 ] - [ -0.472370540000000, -2.157181190000000, -0.028958640000000 ] - [ -0.113561310000000, -0.052949780000000, -1.742030310000000 ]- # 12 (O) - [ -2.378422900000000, 0.488923700000000, -0.098361520000000 ] - [ 0.472370540000000, -2.157181190000000, 0.028958640000000 ] - [ -0.113561310000000, 0.052949780000000, -1.742030310000000 ]- # 13 (O) - [ -2.029916260000000, 0.447935970000000, -0.192808000000000 ] - [ 0.479371280000000, -2.489208190000000, 0.249053180000000 ] - [ -0.173901840000000, 0.264220500000000, -1.729114210000000 ]- # 14 (O) - [ -1.892404750000000, -0.104266110000000, 0.251455930000000 ] - [ -0.133466790000000, -1.695876820000000, -0.143467450000000 ] - [ 0.229341040000000, -0.119231650000000, -2.677913490000000 ]- # 15 (O) - [ -1.892404750000000, -0.104266110000000, 0.251455930000000 ] - [ -0.133466790000000, -1.695876820000000, -0.143467450000000 ] - [ 0.229341040000000, -0.119231650000000, -2.677913490000000 ]- # 16 (O) - [ -2.029916260000000, 0.447935970000000, -0.192808000000000 ] - [ 0.479371280000000, -2.489208190000000, 0.249053180000000 ] - [ -0.173901840000000, 0.264220500000000, -1.729114210000000 ]- # 17 (O) - [ -2.378422900000000, 0.488923700000000, -0.098361520000000 ] - [ 0.472370540000000, -2.157181190000000, 0.028958640000000 ] - [ -0.113561310000000, 0.052949780000000, -1.742030310000000 ]- # 18 (O) - [ -2.378422900000000, -0.488923700000000, -0.098361520000000 ] - [ -0.472370540000000, -2.157181190000000, -0.028958640000000 ] - [ -0.113561310000000, -0.052949780000000, -1.742030310000000 ]- # 19 (O) - [ -2.029916260000000, -0.447935970000000, -0.192808000000000 ] - [ -0.479371280000000, -2.489208190000000, -0.249053180000000 ] - [ -0.173901840000000, -0.264220500000000, -1.729114210000000 ]- # 20 (O) - [ -1.892404750000000, 0.104266110000000, 0.251455930000000 ] - [ 0.133466790000000, -1.695876820000000, 0.143467450000000 ] - [ 0.229341040000000, 0.119231650000000, -2.677913490000000 ]dielectric_constant: - [ 3.710869620000000, 0.000000000000000, 0.013870170000000 ] - 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