# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6152a1af-7701-4897-9be2-55f677022768/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 K2SnHgSe4 / I-42m (121) / materials id 568968](https://mdr.nims.go.jp/datasets/d93c9c6e-9107-41ab-9824-3637873cb43c) ## 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: "I-42m" number: 121 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, 2 ]primitive_cell: lattice: - [ -4.009177515000000, 4.009177515000000, 3.486615550000000 ] # a - [ 4.009177515000000, -4.009177515000000, 3.486615550000000 ] # b - [ 4.009177515000000, 4.009177515000000, -3.486615550000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 - symbol: Sn # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 - symbol: Hg # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 - symbol: Se # 5 coordinates: [ 0.907379430000000, 0.558654430000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.558654430000000, 0.907379430000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.441345570000000, 0.441345570000000, 0.348725000000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.092620570000000, 0.092620570000000, 0.651275000000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.124713859171686, 0.143405544095620 ] # a* - [ 0.124713859171686, 0.000000000000000, 0.143405544095620 ] # b* - [ 0.124713859171686, 0.124713859171686, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.018355030000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.018355030000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.973231100000000 ] # c points: - symbol: K # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: Sn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 5 - symbol: Hg # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 7 - symbol: Se # 9 coordinates: [ 0.825637500000000, 0.174362500000000, 0.733016930000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.674362500000000, 0.325637500000000, 0.233016930000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.174362500000000, 0.174362500000000, 0.266983070000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.825637500000000, 0.825637500000000, 0.266983070000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.325637500000000, 0.674362500000000, 0.233016930000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 14 coordinates: [ 0.174362500000000, 0.825637500000000, 0.733016930000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 15 coordinates: [ 0.674362500000000, 0.674362500000000, 0.766983070000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 16 coordinates: [ 0.325637500000000, 0.325637500000000, 0.766983070000000 ] mass: 78.960000 reduced_to: 12supercell: lattice: - [ 16.036710060000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.036710060000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.946462199999999 ] # c points: - symbol: K # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 30 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: Sn # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 41 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 42 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 43 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 44 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 45 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 46 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 47 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Hg # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 57 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 58 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 59 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 60 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 61 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 62 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 63 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 64 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 49 - symbol: Se # 65 coordinates: [ 0.412818750000000, 0.087181250000000, 0.366508465000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.912818750000000, 0.087181250000000, 0.366508465000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.412818750000000, 0.587181250000000, 0.366508465000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.912818750000000, 0.587181250000000, 0.366508465000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.412818750000000, 0.087181250000000, 0.866508465000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 70 coordinates: [ 0.912818750000000, 0.087181250000000, 0.866508465000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 71 coordinates: [ 0.412818750000000, 0.587181250000000, 0.866508465000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 72 coordinates: [ 0.912818750000000, 0.587181250000000, 0.866508465000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 73 coordinates: [ 0.337181250000000, 0.162818750000000, 0.116508465000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.837181250000000, 0.162818750000000, 0.116508465000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.337181250000000, 0.662818750000000, 0.116508465000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.837181250000000, 0.662818750000000, 0.116508465000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.337181250000000, 0.162818750000000, 0.616508465000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.837181250000000, 0.162818750000000, 0.616508465000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.337181250000000, 0.662818750000000, 0.616508465000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 80 coordinates: [ 0.837181250000000, 0.662818750000000, 0.616508465000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 81 coordinates: [ 0.087181250000000, 0.087181250000000, 0.133491535000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.587181250000000, 0.087181250000000, 0.133491535000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.087181250000000, 0.587181250000000, 0.133491535000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.587181250000000, 0.587181250000000, 0.133491535000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.087181250000000, 0.087181250000000, 0.633491535000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 86 coordinates: [ 0.587181250000000, 0.087181250000000, 0.633491535000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 87 coordinates: [ 0.087181250000000, 0.587181250000000, 0.633491535000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 88 coordinates: [ 0.587181250000000, 0.587181250000000, 0.633491535000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 89 coordinates: [ 0.412818750000000, 0.412818750000000, 0.133491535000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.912818750000000, 0.412818750000000, 0.133491535000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.412818750000000, 0.912818750000000, 0.133491535000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.912818750000000, 0.912818750000000, 0.133491535000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.412818750000000, 0.412818750000000, 0.633491535000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 94 coordinates: [ 0.912818750000000, 0.412818750000000, 0.633491535000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 95 coordinates: [ 0.412818750000000, 0.912818750000000, 0.633491535000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 96 coordinates: [ 0.912818750000000, 0.912818750000000, 0.633491535000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 97 coordinates: [ 0.162818750000000, 0.337181250000000, 0.116508465000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 98 coordinates: [ 0.662818750000000, 0.337181250000000, 0.116508465000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 99 coordinates: [ 0.162818750000000, 0.837181250000000, 0.116508465000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 100 coordinates: [ 0.662818750000000, 0.837181250000000, 0.116508465000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 101 coordinates: [ 0.162818750000000, 0.337181250000000, 0.616508465000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 102 coordinates: [ 0.662818750000000, 0.337181250000000, 0.616508465000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 103 coordinates: [ 0.162818750000000, 0.837181250000000, 0.616508465000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 104 coordinates: [ 0.662818750000000, 0.837181250000000, 0.616508465000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 105 coordinates: [ 0.087181250000000, 0.412818750000000, 0.366508465000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 106 coordinates: [ 0.587181250000000, 0.412818750000000, 0.366508465000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 107 coordinates: [ 0.087181250000000, 0.912818750000000, 0.366508465000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 108 coordinates: [ 0.587181250000000, 0.912818750000000, 0.366508465000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 109 coordinates: [ 0.087181250000000, 0.412818750000000, 0.866508465000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 110 coordinates: [ 0.587181250000000, 0.412818750000000, 0.866508465000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 111 coordinates: [ 0.087181250000000, 0.912818750000000, 0.866508465000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 112 coordinates: [ 0.587181250000000, 0.912818750000000, 0.866508465000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 113 coordinates: [ 0.337181250000000, 0.337181250000000, 0.383491535000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 114 coordinates: [ 0.837181250000000, 0.337181250000000, 0.383491535000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 115 coordinates: [ 0.337181250000000, 0.837181250000000, 0.383491535000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 116 coordinates: [ 0.837181250000000, 0.837181250000000, 0.383491535000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 117 coordinates: [ 0.337181250000000, 0.337181250000000, 0.883491535000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 118 coordinates: [ 0.837181250000000, 0.337181250000000, 0.883491535000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 119 coordinates: [ 0.337181250000000, 0.837181250000000, 0.883491535000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 120 coordinates: [ 0.837181250000000, 0.837181250000000, 0.883491535000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 121 coordinates: [ 0.162818750000000, 0.162818750000000, 0.383491535000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 122 coordinates: [ 0.662818750000000, 0.162818750000000, 0.383491535000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 123 coordinates: [ 0.162818750000000, 0.662818750000000, 0.383491535000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 124 coordinates: [ 0.662818750000000, 0.662818750000000, 0.383491535000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 125 coordinates: [ 0.162818750000000, 0.162818750000000, 0.883491535000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 126 coordinates: [ 0.662818750000000, 0.162818750000000, 0.883491535000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 127 coordinates: [ 0.162818750000000, 0.662818750000000, 0.883491535000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 128 coordinates: [ 0.662818750000000, 0.662818750000000, 0.883491535000000 ] mass: 78.960000 reduced_to: 89born_effective_charge:- # 1 (K) - [ 1.376556130000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.429766560000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.065712830000000 ]- # 2 (K) - [ 1.429766560000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.376556130000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.065712830000000 ]- # 3 (Sn) - [ 2.151499120000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.151499120000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 4.191175840000000 ]- # 4 (Hg) - [ 1.933206230000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.933206230000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.585647450000001 ]- # 5 (Se) - [ -1.722757010000000, 0.244376640000000, -0.250095730000000 ] - [ 0.244376640000000, -1.722757010000000, 0.250095730000000 ] - [ 0.113843900000000, -0.113843900000000, -2.477062240000000 ]- # 6 (Se) - [ -1.722757010000000, 0.244376640000000, 0.250095730000000 ] - [ 0.244376640000000, -1.722757010000000, -0.250095730000000 ] - [ -0.113843900000000, 0.113843900000000, -2.477062240000000 ]- # 7 (Se) - [ -1.722757010000000, -0.244376640000000, -0.250095730000000 ] - [ -0.244376640000000, -1.722757010000000, -0.250095730000000 ] - 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