# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/878810f3-b77f-4297-af4f-0c2284b69e8d/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 Sr(InTe2)2 / Cccm (66) / materials id 20397](https://mdr.nims.go.jp/datasets/f4d5e507-53e3-4569-bff9-db15e0cab628) ## 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: "Cccm" number: 66 Hall_symbol: "-C 2 2c"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.551481355000000, -5.802462965000000, 0.000000000000000 ] # a - [ 3.551481355000000, 5.802462965000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.725645849999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 - symbol: In # 3 coordinates: [ 0.263744050000000, 0.730267290000000, 0.500000000000000 ] mass: 114.818000 - symbol: In # 4 coordinates: [ 0.736255950000000, 0.269732710000000, 0.500000000000000 ] mass: 114.818000 - symbol: In # 5 coordinates: [ 0.730267290000000, 0.263744050000000, 0.000000000000000 ] mass: 114.818000 - symbol: In # 6 coordinates: [ 0.269732710000000, 0.736255950000000, 0.000000000000000 ] mass: 114.818000 - symbol: Te # 7 coordinates: [ 0.288719510000000, 0.160459430000000, 0.500000000000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.711280490000000, 0.839540570000000, 0.500000000000000 ] mass: 127.600000 - symbol: Te # 9 coordinates: [ 0.160459430000000, 0.288719510000000, 0.000000000000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.839540570000000, 0.711280490000000, 0.000000000000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.812873510000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.687126490000000 ] mass: 127.600000 - symbol: Te # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.187126490000000 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.312873510000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.140786322669572, -0.086170304406243, 0.000000000000000 ] # a* - [ 0.140786322669572, 0.086170304406243, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.085283148816916 ] # c*unit_cell: lattice: - [ 7.102962710000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.604925930000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.725645849999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: In # 5 coordinates: [ 0.997005670000000, 0.733261620000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 5 - symbol: In # 6 coordinates: [ 0.002994330000000, 0.266738380000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 6 - symbol: In # 7 coordinates: [ 0.997005670000000, 0.266738380000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 7 - symbol: In # 8 coordinates: [ 0.002994330000000, 0.733261620000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 8 - symbol: In # 9 coordinates: [ 0.497005670000000, 0.233261620000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 5 - symbol: In # 10 coordinates: [ 0.502994330000000, 0.766738380000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 6 - symbol: In # 11 coordinates: [ 0.497005670000000, 0.766738380000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 7 - symbol: In # 12 coordinates: [ 0.502994330000000, 0.233261620000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 8 - symbol: Te # 13 coordinates: [ 0.224589470000000, 0.935869960000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.775410530000000, 0.064130040000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.224589470000000, 0.064130040000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.775410530000000, 0.935869960000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 16 - symbol: Te # 17 coordinates: [ 0.250000000000000, 0.750000000000000, 0.812873510000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.750000000000000, 0.750000000000000, 0.687126490000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.187126490000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.312873510000000 ] mass: 127.600000 reduced_to: 20 - symbol: Te # 21 coordinates: [ 0.724589470000000, 0.435869960000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 22 coordinates: [ 0.275410530000000, 0.564130040000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 23 coordinates: [ 0.724589470000000, 0.564130040000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 24 coordinates: [ 0.275410530000000, 0.435869960000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 16 - symbol: Te # 25 coordinates: [ 0.750000000000000, 0.250000000000000, 0.812873510000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 26 coordinates: [ 0.250000000000000, 0.250000000000000, 0.687126490000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 27 coordinates: [ 0.750000000000000, 0.250000000000000, 0.187126490000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 28 coordinates: [ 0.250000000000000, 0.250000000000000, 0.312873510000000 ] mass: 127.600000 reduced_to: 20supercell: lattice: - [ 14.205925420000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 23.209851860000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.725645849999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: In # 17 coordinates: [ 0.498502835000000, 0.366630810000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 18 coordinates: [ 0.998502835000000, 0.366630810000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 19 coordinates: [ 0.498502835000000, 0.866630810000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 20 coordinates: [ 0.998502835000000, 0.866630810000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 21 coordinates: [ 0.001497165000000, 0.133369190000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 22 coordinates: [ 0.501497165000000, 0.133369190000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 23 coordinates: [ 0.001497165000000, 0.633369190000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 24 coordinates: [ 0.501497165000000, 0.633369190000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 25 coordinates: [ 0.498502835000000, 0.133369190000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 26 coordinates: [ 0.998502835000000, 0.133369190000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 27 coordinates: [ 0.498502835000000, 0.633369190000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 28 coordinates: [ 0.998502835000000, 0.633369190000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 29 coordinates: [ 0.001497165000000, 0.366630810000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 30 coordinates: [ 0.501497165000000, 0.366630810000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 31 coordinates: [ 0.001497165000000, 0.866630810000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 32 coordinates: [ 0.501497165000000, 0.866630810000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 33 coordinates: [ 0.248502835000000, 0.116630810000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 34 coordinates: [ 0.748502835000000, 0.116630810000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 35 coordinates: [ 0.248502835000000, 0.616630810000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 36 coordinates: [ 0.748502835000000, 0.616630810000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 37 coordinates: [ 0.251497165000000, 0.383369190000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 38 coordinates: [ 0.751497165000000, 0.383369190000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 39 coordinates: [ 0.251497165000000, 0.883369190000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 40 coordinates: [ 0.751497165000000, 0.883369190000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 41 coordinates: [ 0.248502835000000, 0.383369190000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 42 coordinates: [ 0.748502835000000, 0.383369190000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 43 coordinates: [ 0.248502835000000, 0.883369190000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 44 coordinates: [ 0.748502835000000, 0.883369190000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 45 coordinates: [ 0.251497165000000, 0.116630810000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 46 coordinates: [ 0.751497165000000, 0.116630810000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 47 coordinates: [ 0.251497165000000, 0.616630810000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 48 coordinates: [ 0.751497165000000, 0.616630810000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 29 - symbol: Te # 49 coordinates: [ 0.112294735000000, 0.467934980000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.612294735000000, 0.467934980000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.112294735000000, 0.967934980000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.612294735000000, 0.967934980000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.387705265000000, 0.032065020000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 54 coordinates: [ 0.887705265000000, 0.032065020000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 55 coordinates: [ 0.387705265000000, 0.532065020000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 56 coordinates: [ 0.887705265000000, 0.532065020000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 57 coordinates: [ 0.112294735000000, 0.032065020000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 58 coordinates: [ 0.612294735000000, 0.032065020000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 59 coordinates: [ 0.112294735000000, 0.532065020000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 60 coordinates: [ 0.612294735000000, 0.532065020000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 61 coordinates: [ 0.387705265000000, 0.467934980000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 62 coordinates: [ 0.887705265000000, 0.467934980000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 63 coordinates: [ 0.387705265000000, 0.967934980000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 64 coordinates: [ 0.887705265000000, 0.967934980000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 65 coordinates: [ 0.125000000000000, 0.375000000000000, 0.812873510000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.625000000000000, 0.375000000000000, 0.812873510000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 67 coordinates: [ 0.125000000000000, 0.875000000000000, 0.812873510000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 68 coordinates: [ 0.625000000000000, 0.875000000000000, 0.812873510000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 69 coordinates: [ 0.375000000000000, 0.375000000000000, 0.687126490000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 70 coordinates: [ 0.875000000000000, 0.375000000000000, 0.687126490000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 71 coordinates: [ 0.375000000000000, 0.875000000000000, 0.687126490000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 72 coordinates: [ 0.875000000000000, 0.875000000000000, 0.687126490000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 73 coordinates: [ 0.125000000000000, 0.375000000000000, 0.187126490000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.625000000000000, 0.375000000000000, 0.187126490000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.125000000000000, 0.875000000000000, 0.187126490000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.625000000000000, 0.875000000000000, 0.187126490000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.375000000000000, 0.375000000000000, 0.312873510000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 78 coordinates: [ 0.875000000000000, 0.375000000000000, 0.312873510000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 79 coordinates: [ 0.375000000000000, 0.875000000000000, 0.312873510000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 80 coordinates: [ 0.875000000000000, 0.875000000000000, 0.312873510000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 81 coordinates: [ 0.362294735000000, 0.217934980000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 82 coordinates: [ 0.862294735000000, 0.217934980000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 83 coordinates: [ 0.362294735000000, 0.717934980000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 84 coordinates: [ 0.862294735000000, 0.717934980000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 85 coordinates: [ 0.137705265000000, 0.282065020000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 86 coordinates: [ 0.637705265000000, 0.282065020000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 87 coordinates: [ 0.137705265000000, 0.782065020000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 88 coordinates: [ 0.637705265000000, 0.782065020000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 89 coordinates: [ 0.362294735000000, 0.282065020000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 90 coordinates: [ 0.862294735000000, 0.282065020000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 91 coordinates: [ 0.362294735000000, 0.782065020000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 92 coordinates: [ 0.862294735000000, 0.782065020000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 93 coordinates: [ 0.137705265000000, 0.217934980000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 94 coordinates: [ 0.637705265000000, 0.217934980000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 95 coordinates: [ 0.137705265000000, 0.717934980000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 96 coordinates: [ 0.637705265000000, 0.717934980000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 97 coordinates: [ 0.375000000000000, 0.125000000000000, 0.812873510000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 98 coordinates: [ 0.875000000000000, 0.125000000000000, 0.812873510000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 99 coordinates: [ 0.375000000000000, 0.625000000000000, 0.812873510000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 100 coordinates: [ 0.875000000000000, 0.625000000000000, 0.812873510000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 101 coordinates: [ 0.125000000000000, 0.125000000000000, 0.687126490000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 102 coordinates: [ 0.625000000000000, 0.125000000000000, 0.687126490000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 103 coordinates: [ 0.125000000000000, 0.625000000000000, 0.687126490000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 104 coordinates: [ 0.625000000000000, 0.625000000000000, 0.687126490000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 105 coordinates: [ 0.375000000000000, 0.125000000000000, 0.187126490000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 106 coordinates: [ 0.875000000000000, 0.125000000000000, 0.187126490000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 107 coordinates: [ 0.375000000000000, 0.625000000000000, 0.187126490000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 108 coordinates: [ 0.875000000000000, 0.625000000000000, 0.187126490000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 109 coordinates: [ 0.125000000000000, 0.125000000000000, 0.312873510000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 110 coordinates: [ 0.625000000000000, 0.125000000000000, 0.312873510000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 111 coordinates: [ 0.125000000000000, 0.625000000000000, 0.312873510000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 112 coordinates: [ 0.625000000000000, 0.625000000000000, 0.312873510000000 ] mass: 127.600000 reduced_to: 77born_effective_charge:- # 1 (Sr) - [ 2.063398290000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.010811430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.078080420000000 ]- # 2 (Sr) - [ 2.063398290000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.010811430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.078080420000000 ]- # 3 (In) - [ 3.828320030000000, -0.472992390000000, 0.000000000000000 ] - [ 0.011924660000000, 2.652453410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.494338130000000 ]- # 4 (In) - [ 3.828320030000001, -0.472992390000000, 0.000000000000000 ] - [ 0.011924660000000, 2.652453410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.494338130000000 ]- # 5 (In) - [ 3.828320030000001, 0.472992390000000, 0.000000000000000 ] - [ -0.011924660000000, 2.652453410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.494338130000000 ]- # 6 (In) - [ 3.828320030000001, 0.472992390000000, 0.000000000000000 ] - 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