# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/40ddc12e-5f4d-4838-8d51-262441309a41/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 Sb2TeSe2 / R-3m (166) / materials id 571550](https://mdr.nims.go.jp/datasets/18e30ba6-cebf-4ea9-9307-25b470c54861) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.050678196666669, 1.183959609999999, 9.543945753333324 ] # a - [ -2.050678193333332, 1.183959609999999, 9.543945753333324 ] # b - [ -0.000000003333331, -2.367919220000001, 9.543945753333324 ] # c points: - symbol: Sb # 1 coordinates: [ 0.595417760000000, 0.595417770000001, 0.595417760000000 ] mass: 121.760000 - symbol: Sb # 2 coordinates: [ 0.404582240000000, 0.404582250000000, 0.404582240000000 ] mass: 121.760000 - symbol: Te # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 - symbol: Se # 4 coordinates: [ 0.209036100000000, 0.209036100000001, 0.209036100000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.790963910000000, 0.790963900000000, 0.790963910000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.243821776239250, 0.140770567553649, 0.034926155486258 ] # a* - [ -0.243821776239250, 0.140770568240108, 0.034926155486258 ] # b* - [ 0.000000000000000, -0.281541135793757, 0.034926155486258 ] # c*unit_cell: lattice: - [ 4.101356390000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.050678190000000, 3.551878830000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 28.631837260000001 ] # c points: - symbol: Sb # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.262084430000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.071248910000000 ] mass: 121.760000 reduced_to: 2 - symbol: Sb # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.595417760000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.404582240000000 ] mass: 121.760000 reduced_to: 2 - symbol: Sb # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.928751090000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.737915570000000 ] mass: 121.760000 reduced_to: 2 - symbol: Te # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 127.600000 reduced_to: 7 - symbol: Se # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.209036100000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.124297240000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.542369430000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.457630570000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.875702760000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.790963900000000 ] mass: 78.960000 reduced_to: 11supercell: lattice: - [ 12.304069170000002, 0.000000000000000, 0.000000000000000 ] # a - [ -6.152034570000001, 10.655636490000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 28.631837260000001 ] # c points: - symbol: Sb # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.262084430000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.262084430000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.262084430000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 4 coordinates: [ 0.111111110000000, 0.555555556666667, 0.262084430000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 5 coordinates: [ 0.444444443333333, 0.555555556666667, 0.262084430000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 6 coordinates: [ 0.777777776666667, 0.555555556666667, 0.262084430000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 7 coordinates: [ 0.111111110000000, 0.888888890000000, 0.262084430000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 8 coordinates: [ 0.444444443333333, 0.888888890000000, 0.262084430000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 9 coordinates: [ 0.777777776666667, 0.888888890000000, 0.262084430000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 10 coordinates: [ 0.111111110000000, 0.222222223333333, 0.071248910000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 11 coordinates: [ 0.444444443333333, 0.222222223333333, 0.071248910000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 12 coordinates: [ 0.777777776666667, 0.222222223333333, 0.071248910000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 13 coordinates: [ 0.111111110000000, 0.555555556666667, 0.071248910000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 14 coordinates: [ 0.444444443333333, 0.555555556666667, 0.071248910000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 15 coordinates: [ 0.777777776666667, 0.555555556666667, 0.071248910000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 16 coordinates: [ 0.111111110000000, 0.888888890000000, 0.071248910000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 17 coordinates: [ 0.444444443333333, 0.888888890000000, 0.071248910000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 18 coordinates: [ 0.777777776666667, 0.888888890000000, 0.071248910000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.595417760000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.595417760000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.595417760000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.595417760000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.595417760000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.595417760000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.595417760000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.595417760000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 27 coordinates: [ 0.666666666666667, 0.666666666666667, 0.595417760000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.404582240000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.404582240000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.404582240000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.404582240000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.404582240000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.404582240000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 34 coordinates: [ 0.000000000000000, 0.666666666666667, 0.404582240000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 35 coordinates: [ 0.333333333333333, 0.666666666666667, 0.404582240000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 36 coordinates: [ 0.666666666666667, 0.666666666666667, 0.404582240000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 37 coordinates: [ 0.222222223333333, 0.111111110000000, 0.928751090000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 38 coordinates: [ 0.555555556666667, 0.111111110000000, 0.928751090000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 39 coordinates: [ 0.888888890000000, 0.111111110000000, 0.928751090000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 40 coordinates: [ 0.222222223333333, 0.444444443333333, 0.928751090000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 41 coordinates: [ 0.555555556666667, 0.444444443333333, 0.928751090000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 42 coordinates: [ 0.888888890000000, 0.444444443333333, 0.928751090000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 43 coordinates: [ 0.222222223333333, 0.777777776666667, 0.928751090000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 44 coordinates: [ 0.555555556666667, 0.777777776666667, 0.928751090000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 45 coordinates: [ 0.888888890000000, 0.777777776666667, 0.928751090000000 ] mass: 121.760000 reduced_to: 1 - symbol: Sb # 46 coordinates: [ 0.222222223333333, 0.111111110000000, 0.737915570000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 47 coordinates: [ 0.555555556666667, 0.111111110000000, 0.737915570000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 48 coordinates: [ 0.888888890000000, 0.111111110000000, 0.737915570000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 49 coordinates: [ 0.222222223333333, 0.444444443333333, 0.737915570000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 50 coordinates: [ 0.555555556666667, 0.444444443333333, 0.737915570000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 51 coordinates: [ 0.888888890000000, 0.444444443333333, 0.737915570000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 52 coordinates: [ 0.222222223333333, 0.777777776666667, 0.737915570000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 53 coordinates: [ 0.555555556666667, 0.777777776666667, 0.737915570000000 ] mass: 121.760000 reduced_to: 10 - symbol: Sb # 54 coordinates: [ 0.888888890000000, 0.777777776666667, 0.737915570000000 ] mass: 121.760000 reduced_to: 10 - symbol: Te # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 66 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 127.600000 reduced_to: 55 - symbol: Se # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.209036100000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.209036100000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.209036100000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.209036100000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.209036100000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.209036100000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.209036100000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.209036100000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.209036100000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 91 coordinates: [ 0.222222223333333, 0.111111110000000, 0.124297240000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 92 coordinates: [ 0.555555556666667, 0.111111110000000, 0.124297240000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 93 coordinates: [ 0.888888890000000, 0.111111110000000, 0.124297240000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.124297240000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.124297240000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.124297240000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.124297240000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.124297240000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.124297240000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.542369430000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.542369430000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.542369430000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.542369430000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.542369430000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.542369430000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.542369430000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.542369430000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.542369430000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 109 coordinates: [ 0.111111110000000, 0.222222223333333, 0.457630570000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 110 coordinates: [ 0.444444443333333, 0.222222223333333, 0.457630570000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 111 coordinates: [ 0.777777776666667, 0.222222223333333, 0.457630570000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 112 coordinates: [ 0.111111110000000, 0.555555556666667, 0.457630570000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 113 coordinates: [ 0.444444443333333, 0.555555556666667, 0.457630570000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 114 coordinates: [ 0.777777776666667, 0.555555556666667, 0.457630570000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 115 coordinates: [ 0.111111110000000, 0.888888890000000, 0.457630570000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 116 coordinates: [ 0.444444443333333, 0.888888890000000, 0.457630570000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 117 coordinates: [ 0.777777776666667, 0.888888890000000, 0.457630570000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 118 coordinates: [ 0.111111110000000, 0.222222223333333, 0.875702760000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 119 coordinates: [ 0.444444443333333, 0.222222223333333, 0.875702760000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 120 coordinates: [ 0.777777776666667, 0.222222223333333, 0.875702760000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 121 coordinates: [ 0.111111110000000, 0.555555556666667, 0.875702760000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 122 coordinates: [ 0.444444443333333, 0.555555556666667, 0.875702760000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 123 coordinates: [ 0.777777776666667, 0.555555556666667, 0.875702760000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 124 coordinates: [ 0.111111110000000, 0.888888890000000, 0.875702760000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 125 coordinates: [ 0.444444443333333, 0.888888890000000, 0.875702760000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 126 coordinates: [ 0.777777776666667, 0.888888890000000, 0.875702760000000 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 127 coordinates: [ 0.000000000000000, 0.000000000000000, 0.790963900000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 128 coordinates: [ 0.333333333333333, 0.000000000000000, 0.790963900000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 129 coordinates: [ 0.666666666666667, 0.000000000000000, 0.790963900000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 130 coordinates: [ 0.000000000000000, 0.333333333333333, 0.790963900000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 131 coordinates: [ 0.333333333333333, 0.333333333333333, 0.790963900000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 132 coordinates: [ 0.666666666666667, 0.333333333333333, 0.790963900000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 133 coordinates: [ 0.000000000000000, 0.666666666666667, 0.790963900000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 134 coordinates: [ 0.333333333333333, 0.666666666666667, 0.790963900000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 135 coordinates: [ 0.666666666666667, 0.666666666666667, 0.790963900000000 ] mass: 78.960000 reduced_to: 91born_effective_charge:- # 1 (Sb) - [ 8.562891590000000, 0.000000000000000, -0.000000000000001 ] - [ 0.000000000000000, 8.562891590000000, -0.000000000000003 ] - [ 0.000000000000000, -0.000000000000000, -3.177803510000000 ]- # 2 (Sb) - [ 8.562891590000000, 0.000000000000000, -0.000000000000001 ] - [ 0.000000000000000, 8.562891590000000, -0.000000000000006 ] - [ 0.000000000000000, -0.000000000000000, -3.177803510000000 ]- # 3 (Te) - [ -4.986607190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.986607190000000, 0.000000000000001 ] - [ -0.000000000000000, 0.000000000000000, -1.960209520000000 ]- # 4 (Se) - [ -6.069587990000000, 0.000000000000000, 0.000000000000001 ] - [ -0.000000000000000, -6.069587990000000, 0.000000000000003 ] - [ -0.000000000000000, 0.000000000000000, 4.157908270000000 ]- # 5 (Se) - [ -6.069587990000000, 0.000000000000000, 0.000000000000001 ] - 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