# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0459d97b-11ba-4101-88a1-437c561d5e52/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 K3ScSi2O7 / P6_3/mmc (194) / materials id 557577](https://mdr.nims.go.jp/datasets/4797f050-cf84-4ed8-9d4f-001ea622de2c) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.632979430000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.816489720000000, 4.878303280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.748111240000000 ] # c points: - symbol: K # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.591629810000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.408370190000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.908370190000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.091629810000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 39.098300 - symbol: Sc # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 - symbol: Sc # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 - symbol: Si # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.371137870000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.628862130000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.871137870000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.128862130000000 ] mass: 28.085500 - symbol: O # 13 coordinates: [ 0.348770250000000, 0.174385130000000, 0.591828750000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.825614870000000, 0.651229750000000, 0.908171250000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.174385130000000, 0.825614870000000, 0.408171250000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.174385130000000, 0.348770250000000, 0.091828750000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.651229750000000, 0.825614870000000, 0.091828750000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.651229750000000, 0.825614870000000, 0.408171250000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.348770250000000, 0.174385130000000, 0.908171250000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.174385130000000, 0.348770250000000, 0.408171250000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.825614870000000, 0.651229750000000, 0.591828750000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.174385130000000, 0.825614870000000, 0.091828750000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.825614870000000, 0.174385130000000, 0.908171250000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.825614870000000, 0.174385130000000, 0.591828750000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.177525945625546, 0.102494652789941, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.204989305215973, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.072737264235287 ] # c*unit_cell: lattice: - [ 5.632979430000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.816489720000000, 4.878303280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.748111240000000 ] # c points: - symbol: K # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.591629810000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.408370190000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.908370190000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.091629810000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 6 - symbol: Sc # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 7 - symbol: Sc # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.371137870000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.628862130000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.871137870000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.128862130000000 ] mass: 28.085500 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.348770250000000, 0.174385130000000, 0.591828750000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.825614870000000, 0.651229750000000, 0.908171250000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.174385130000000, 0.825614870000000, 0.408171250000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.174385130000000, 0.348770250000000, 0.091828750000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.651229750000000, 0.825614870000000, 0.091828750000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.651229750000000, 0.825614870000000, 0.408171250000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.348770250000000, 0.174385130000000, 0.908171250000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.174385130000000, 0.348770250000000, 0.408171250000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.825614870000000, 0.651229750000000, 0.591828750000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.174385130000000, 0.825614870000000, 0.091828750000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.825614870000000, 0.174385130000000, 0.908171250000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.825614870000000, 0.174385130000000, 0.591828750000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 26supercell: lattice: - [ 11.265958860000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.632979440000000, 9.756606560000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.748111240000000 ] # c points: - symbol: K # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.591629810000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.591629810000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.591629810000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.591629810000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.408370190000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.408370190000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.408370190000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.408370190000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.908370190000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.908370190000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.908370190000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.908370190000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.091629810000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.091629810000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.091629810000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.091629810000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 21 - symbol: Sc # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 25 - symbol: Sc # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 25 - symbol: Sc # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 25 - symbol: Sc # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 25 - symbol: Sc # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 29 - symbol: Sc # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 29 - symbol: Sc # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 29 - symbol: Sc # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 29 - symbol: Si # 33 coordinates: [ 0.166666665000000, 0.333333335000000, 0.371137870000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.666666665000000, 0.333333335000000, 0.371137870000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.166666665000000, 0.833333335000000, 0.371137870000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 36 coordinates: [ 0.666666665000000, 0.833333335000000, 0.371137870000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 37 coordinates: [ 0.333333335000000, 0.166666665000000, 0.628862130000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.833333335000000, 0.166666665000000, 0.628862130000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.333333335000000, 0.666666665000000, 0.628862130000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 40 coordinates: [ 0.833333335000000, 0.666666665000000, 0.628862130000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 41 coordinates: [ 0.333333335000000, 0.166666665000000, 0.871137870000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.833333335000000, 0.166666665000000, 0.871137870000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 43 coordinates: [ 0.333333335000000, 0.666666665000000, 0.871137870000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 44 coordinates: [ 0.833333335000000, 0.666666665000000, 0.871137870000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 45 coordinates: [ 0.166666665000000, 0.333333335000000, 0.128862130000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 46 coordinates: [ 0.666666665000000, 0.333333335000000, 0.128862130000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 47 coordinates: [ 0.166666665000000, 0.833333335000000, 0.128862130000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 48 coordinates: [ 0.666666665000000, 0.833333335000000, 0.128862130000000 ] mass: 28.085500 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.174385125000000, 0.087192565000000, 0.591828750000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.674385125000000, 0.087192565000000, 0.591828750000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.174385125000000, 0.587192565000000, 0.591828750000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.674385125000000, 0.587192565000000, 0.591828750000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.412807435000000, 0.325614875000000, 0.908171250000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.912807435000000, 0.325614875000000, 0.908171250000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.412807435000000, 0.825614875000000, 0.908171250000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.912807435000000, 0.825614875000000, 0.908171250000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.087192565000000, 0.412807435000000, 0.408171250000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.587192565000000, 0.412807435000000, 0.408171250000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.087192565000000, 0.912807435000000, 0.408171250000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.587192565000000, 0.912807435000000, 0.408171250000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.087192565000000, 0.174385125000000, 0.091828750000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.587192565000000, 0.174385125000000, 0.091828750000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.087192565000000, 0.674385125000000, 0.091828750000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.587192565000000, 0.674385125000000, 0.091828750000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.325614875000000, 0.412807435000000, 0.091828750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.825614875000000, 0.412807435000000, 0.091828750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.325614875000000, 0.912807435000000, 0.091828750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.825614875000000, 0.912807435000000, 0.091828750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.325614875000000, 0.412807435000000, 0.408171250000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.825614875000000, 0.412807435000000, 0.408171250000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.325614875000000, 0.912807435000000, 0.408171250000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.825614875000000, 0.912807435000000, 0.408171250000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.174385125000000, 0.087192565000000, 0.908171250000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.674385125000000, 0.087192565000000, 0.908171250000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.174385125000000, 0.587192565000000, 0.908171250000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.674385125000000, 0.587192565000000, 0.908171250000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.087192565000000, 0.174385125000000, 0.408171250000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.587192565000000, 0.174385125000000, 0.408171250000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.087192565000000, 0.674385125000000, 0.408171250000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.587192565000000, 0.674385125000000, 0.408171250000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.412807435000000, 0.325614875000000, 0.591828750000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.912807435000000, 0.325614875000000, 0.591828750000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.412807435000000, 0.825614875000000, 0.591828750000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.912807435000000, 0.825614875000000, 0.591828750000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.087192565000000, 0.412807435000000, 0.091828750000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.587192565000000, 0.412807435000000, 0.091828750000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.087192565000000, 0.912807435000000, 0.091828750000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.587192565000000, 0.912807435000000, 0.091828750000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.412807435000000, 0.087192565000000, 0.908171250000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.912807435000000, 0.087192565000000, 0.908171250000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.412807435000000, 0.587192565000000, 0.908171250000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.912807435000000, 0.587192565000000, 0.908171250000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.412807435000000, 0.087192565000000, 0.591828750000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.912807435000000, 0.087192565000000, 0.591828750000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.412807435000000, 0.587192565000000, 0.591828750000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.912807435000000, 0.587192565000000, 0.591828750000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.333333335000000, 0.166666665000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.833333335000000, 0.166666665000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.166666665000000, 0.333333335000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.666666665000000, 0.333333335000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.166666665000000, 0.833333335000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.666666665000000, 0.833333335000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 101born_effective_charge:- # 1 (K) - [ 1.267633690000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.267633690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.908380980000000 ]- # 2 (K) - [ 1.019340200000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.019340200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.554490250000000 ]- # 3 (K) - [ 1.267633690000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.267633690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.908380980000000 ]- # 4 (K) - [ 1.267633690000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.267633690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.908380980000000 ]- # 5 (K) - [ 1.267633690000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.267633690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.908380980000000 ]- # 6 (K) - [ 1.019340200000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.019340200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.554490250000000 ]- # 7 (Sc) - [ 4.281246610000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.281246610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.606501930000000 ]- # 8 (Sc) - [ 4.281246610000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 4.281246610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.606501930000000 ]- # 9 (Si) - [ 3.230336530000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.230336530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.577191700000000 ]- # 10 (Si) - [ 3.230336530000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.230336530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.577191700000000 ]- # 11 (Si) - [ 3.230336530000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.230336530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.577191700000000 ]- # 12 (Si) - [ 3.230336530000000, 0.000000000000000, 0.000000000000000 ] - 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