# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d45f1827-c319-446b-b9c8-8eef9bf2359f/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 SrTa2Bi2O9 / I4/mmm (139) / materials id 554675](https://mdr.nims.go.jp/datasets/b0024151-7e37-4d5d-96f2-bb046ef4a028) ## 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: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -1.950675920000000, 1.950675920000000, 12.266702150000000 ] # a - [ 1.950675920000000, -1.950675920000000, 12.266702150000000 ] # b - [ 1.950675920000000, 1.950675920000000, -12.266702150000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Ta # 2 coordinates: [ 0.413686150000000, 0.413686150000000, 0.000000000000000 ] mass: 180.947880 - symbol: Ta # 3 coordinates: [ 0.586313850000000, 0.586313850000000, 0.000000000000000 ] mass: 180.947880 - symbol: Bi # 4 coordinates: [ 0.799893400000000, 0.799893400000000, 0.000000000000000 ] mass: 208.980400 - symbol: Bi # 5 coordinates: [ 0.200106600000000, 0.200106600000000, 0.000000000000000 ] mass: 208.980400 - symbol: O # 6 coordinates: [ 0.922671750000000, 0.422671750000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.577328250000000, 0.077328250000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.077328250000000, 0.577328250000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.663254340000000, 0.663254340000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.422671750000000, 0.922671750000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.336745660000000, 0.336745660000000, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.256321408837610, 0.040760751658097 ] # a* - [ 0.256321408837610, 0.000000000000000, 0.040760751658097 ] # b* - [ 0.256321408837610, 0.256321408837610, 0.000000000000000 ] # c*unit_cell: lattice: - [ 3.901351840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.901351840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.533404300000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Ta # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.413686150000000 ] mass: 180.947880 reduced_to: 3 - symbol: Ta # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.086313850000000 ] mass: 180.947880 reduced_to: 4 - symbol: Ta # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.913686150000000 ] mass: 180.947880 reduced_to: 3 - symbol: Ta # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.586313850000000 ] mass: 180.947880 reduced_to: 4 - symbol: Bi # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.299893400000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.200106600000000 ] mass: 208.980400 reduced_to: 8 - symbol: Bi # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.799893400000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.700106600000000 ] mass: 208.980400 reduced_to: 8 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.422671750000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.077328250000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.077328250000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.163254340000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.422671750000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.336745660000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.922671750000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.577328250000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.577328250000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.663254340000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.922671750000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.836745660000000 ] mass: 15.999400 reduced_to: 19supercell: lattice: - [ 7.802703680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.802703680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.533404300000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Ta # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.413686150000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.413686150000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.413686150000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.413686150000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.086313850000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.086313850000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.086313850000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.086313850000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.913686150000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.913686150000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.913686150000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.913686150000000 ] mass: 180.947880 reduced_to: 9 - symbol: Ta # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.586313850000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.586313850000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.586313850000000 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.586313850000000 ] mass: 180.947880 reduced_to: 13 - symbol: Bi # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.299893400000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.299893400000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.299893400000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.299893400000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.200106600000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.200106600000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.200106600000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.200106600000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.799893400000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.799893400000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.799893400000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.799893400000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 37 coordinates: [ 0.250000000000000, 0.250000000000000, 0.700106600000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.700106600000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.700106600000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.700106600000000 ] mass: 208.980400 reduced_to: 29 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.250000000000000, 0.422671750000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.500000000000000, 0.250000000000000, 0.422671750000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.750000000000000, 0.422671750000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.500000000000000, 0.750000000000000, 0.422671750000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.000000000000000, 0.250000000000000, 0.077328250000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.500000000000000, 0.250000000000000, 0.077328250000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.000000000000000, 0.750000000000000, 0.077328250000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.500000000000000, 0.750000000000000, 0.077328250000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.250000000000000, 0.000000000000000, 0.077328250000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.750000000000000, 0.000000000000000, 0.077328250000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.250000000000000, 0.500000000000000, 0.077328250000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.750000000000000, 0.500000000000000, 0.077328250000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.250000000000000, 0.250000000000000, 0.163254340000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.750000000000000, 0.250000000000000, 0.163254340000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.250000000000000, 0.750000000000000, 0.163254340000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.750000000000000, 0.750000000000000, 0.163254340000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.250000000000000, 0.000000000000000, 0.422671750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.750000000000000, 0.000000000000000, 0.422671750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.250000000000000, 0.500000000000000, 0.422671750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.750000000000000, 0.500000000000000, 0.422671750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.336745660000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.336745660000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.336745660000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.336745660000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.250000000000000, 0.000000000000000, 0.922671750000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 78 coordinates: [ 0.750000000000000, 0.000000000000000, 0.922671750000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 79 coordinates: [ 0.250000000000000, 0.500000000000000, 0.922671750000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 80 coordinates: [ 0.750000000000000, 0.500000000000000, 0.922671750000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 81 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 82 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 83 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 84 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.577328250000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.577328250000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.577328250000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.577328250000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 93 coordinates: [ 0.000000000000000, 0.250000000000000, 0.577328250000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 94 coordinates: [ 0.500000000000000, 0.250000000000000, 0.577328250000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 95 coordinates: [ 0.000000000000000, 0.750000000000000, 0.577328250000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 96 coordinates: [ 0.500000000000000, 0.750000000000000, 0.577328250000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.663254340000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.663254340000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.663254340000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.663254340000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 101 coordinates: [ 0.000000000000000, 0.250000000000000, 0.922671750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 102 coordinates: [ 0.500000000000000, 0.250000000000000, 0.922671750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 103 coordinates: [ 0.000000000000000, 0.750000000000000, 0.922671750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 104 coordinates: [ 0.500000000000000, 0.750000000000000, 0.922671750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 105 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 106 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 107 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 108 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 109 coordinates: [ 0.250000000000000, 0.250000000000000, 0.836745660000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 110 coordinates: [ 0.750000000000000, 0.250000000000000, 0.836745660000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 111 coordinates: [ 0.250000000000000, 0.750000000000000, 0.836745660000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 112 coordinates: [ 0.750000000000000, 0.750000000000000, 0.836745660000000 ] mass: 15.999400 reduced_to: 73born_effective_charge:- # 1 (Sr) - [ 2.588558300000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.588558300000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.744292700000000 ]- # 2 (Ta) - [ 7.903088130000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.903088130000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 7.777367270000000 ]- # 3 (Ta) - [ 7.903088130000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.903088130000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 7.777367270000000 ]- # 4 (Bi) - [ 5.175597290000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.175597290000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.578444710000000 ]- # 5 (Bi) - [ 5.175597290000000, 0.000000000000000, 0.000000000000001 ] - [ 0.000000000000000, 5.175597290000000, 0.000000000000001 ] - [ 0.000000000000000, -0.000000000000000, 3.578444710000000 ]- # 6 (O) - [ -1.750488230000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -6.097649410000000, -0.000000000000001 ] - [ 0.000000000000000, 0.000000000000000, -1.789408830000000 ]- # 7 (O) - [ -3.134791900000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -3.134791900000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.146277980000000 ]- # 8 (O) - [ -6.097649410000000, -0.000000000000001, -0.000000000000002 ] - [ -0.000000000000001, -1.750488230000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.789408830000000 ]- # 9 (O) - [ -2.144035510000000, 0.000000000000000, 0.000000000000001 ] - [ -0.000000000000000, -2.144035510000000, 0.000000000000001 ] - [ 0.000000000000000, -0.000000000000000, -5.380636050000000 ]- # 10 (O) - [ -1.750488230000000, 0.000000000000001, 0.000000000000000 ] - [ 0.000000000000001, -6.097649410000000, -0.000000000000002 ] - [ 0.000000000000000, 0.000000000000000, -1.789408830000000 ]- # 11 (O) - [ -2.318017280000000, -0.000000000000000, 0.000000000000000 ] - 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