# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1d25fe03-dba8-4d2c-929d-affbb3292913/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 CuSbSe2 / Pnma (62) / materials id 20331](https://mdr.nims.go.jp/datasets/2e50b9e7-424b-4a05-a840-ab1cf05ea163) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.323689600000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.969137530000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.584031930000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.744375470000000, 0.750000000000000, 0.829329940000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.255624530000000, 0.250000000000000, 0.170670060000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.244375470000000, 0.750000000000000, 0.670670060000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.755624530000000, 0.250000000000000, 0.329329940000000 ] mass: 63.546000 - symbol: Se # 5 coordinates: [ 0.382094480000000, 0.250000000000000, 0.324986950000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.378684000000000, 0.750000000000000, 0.096348860000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.617905520000000, 0.750000000000000, 0.675013050000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.882094480000000, 0.250000000000000, 0.175013050000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.878684000000000, 0.750000000000000, 0.403651140000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.621316000000000, 0.250000000000000, 0.903651140000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.121316000000000, 0.250000000000000, 0.596348860000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.117905520000000, 0.750000000000000, 0.824986950000000 ] mass: 78.960000 - symbol: Sb # 13 coordinates: [ 0.781990650000000, 0.750000000000000, 0.053197200000000 ] mass: 121.760000 - symbol: Sb # 14 coordinates: [ 0.718009350000000, 0.250000000000000, 0.553197200000000 ] mass: 121.760000 - symbol: Sb # 15 coordinates: [ 0.281990650000000, 0.750000000000000, 0.446802800000000 ] mass: 121.760000 - symbol: Sb # 16 coordinates: [ 0.218009350000000, 0.250000000000000, 0.946802800000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.158135528979791, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.251943902785349, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.068568143898736 ] # c*unit_cell: lattice: - [ 6.323689600000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.969137530000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.584031930000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.744375470000000, 0.750000000000000, 0.829329940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.255624530000000, 0.250000000000000, 0.170670060000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.244375470000000, 0.750000000000000, 0.670670060000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.755624530000000, 0.250000000000000, 0.329329940000000 ] mass: 63.546000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.382094480000000, 0.250000000000000, 0.324986950000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.378684000000000, 0.750000000000000, 0.096348860000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.617905520000000, 0.750000000000000, 0.675013050000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.882094480000000, 0.250000000000000, 0.175013050000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.878684000000000, 0.750000000000000, 0.403651140000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.621316000000000, 0.250000000000000, 0.903651140000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.121316000000000, 0.250000000000000, 0.596348860000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.117905520000000, 0.750000000000000, 0.824986950000000 ] mass: 78.960000 reduced_to: 12 - symbol: Sb # 13 coordinates: [ 0.781990650000000, 0.750000000000000, 0.053197200000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 14 coordinates: [ 0.718009350000000, 0.250000000000000, 0.553197200000000 ] mass: 121.760000 reduced_to: 14 - symbol: Sb # 15 coordinates: [ 0.281990650000000, 0.750000000000000, 0.446802800000000 ] mass: 121.760000 reduced_to: 15 - symbol: Sb # 16 coordinates: [ 0.218009350000000, 0.250000000000000, 0.946802800000000 ] mass: 121.760000 reduced_to: 16supercell: lattice: - [ 12.647379200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.876550119999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.584031930000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.372187735000000, 0.187500000000000, 0.829329940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.872187735000000, 0.187500000000000, 0.829329940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.372187735000000, 0.437500000000000, 0.829329940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.872187735000000, 0.437500000000000, 0.829329940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.372187735000000, 0.687500000000000, 0.829329940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.872187735000000, 0.687500000000000, 0.829329940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 7 coordinates: [ 0.372187735000000, 0.937500000000000, 0.829329940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 8 coordinates: [ 0.872187735000000, 0.937500000000000, 0.829329940000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 9 coordinates: [ 0.127812265000000, 0.062500000000000, 0.170670060000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.627812265000000, 0.062500000000000, 0.170670060000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 11 coordinates: [ 0.127812265000000, 0.312500000000000, 0.170670060000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 12 coordinates: [ 0.627812265000000, 0.312500000000000, 0.170670060000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 13 coordinates: [ 0.127812265000000, 0.562500000000000, 0.170670060000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 14 coordinates: [ 0.627812265000000, 0.562500000000000, 0.170670060000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 15 coordinates: [ 0.127812265000000, 0.812500000000000, 0.170670060000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 16 coordinates: [ 0.627812265000000, 0.812500000000000, 0.170670060000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 17 coordinates: [ 0.122187735000000, 0.187500000000000, 0.670670060000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.622187735000000, 0.187500000000000, 0.670670060000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 19 coordinates: [ 0.122187735000000, 0.437500000000000, 0.670670060000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 20 coordinates: [ 0.622187735000000, 0.437500000000000, 0.670670060000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 21 coordinates: [ 0.122187735000000, 0.687500000000000, 0.670670060000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 22 coordinates: [ 0.622187735000000, 0.687500000000000, 0.670670060000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 23 coordinates: [ 0.122187735000000, 0.937500000000000, 0.670670060000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 24 coordinates: [ 0.622187735000000, 0.937500000000000, 0.670670060000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 25 coordinates: [ 0.377812265000000, 0.062500000000000, 0.329329940000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.877812265000000, 0.062500000000000, 0.329329940000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.377812265000000, 0.312500000000000, 0.329329940000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 28 coordinates: [ 0.877812265000000, 0.312500000000000, 0.329329940000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 29 coordinates: [ 0.377812265000000, 0.562500000000000, 0.329329940000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 30 coordinates: [ 0.877812265000000, 0.562500000000000, 0.329329940000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 31 coordinates: [ 0.377812265000000, 0.812500000000000, 0.329329940000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 32 coordinates: [ 0.877812265000000, 0.812500000000000, 0.329329940000000 ] mass: 63.546000 reduced_to: 25 - symbol: Se # 33 coordinates: [ 0.191047240000000, 0.062500000000000, 0.324986950000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.691047240000000, 0.062500000000000, 0.324986950000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.191047240000000, 0.312500000000000, 0.324986950000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.691047240000000, 0.312500000000000, 0.324986950000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.191047240000000, 0.562500000000000, 0.324986950000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 38 coordinates: [ 0.691047240000000, 0.562500000000000, 0.324986950000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 39 coordinates: [ 0.191047240000000, 0.812500000000000, 0.324986950000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 40 coordinates: [ 0.691047240000000, 0.812500000000000, 0.324986950000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 41 coordinates: [ 0.189342000000000, 0.187500000000000, 0.096348860000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.689342000000000, 0.187500000000000, 0.096348860000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.189342000000000, 0.437500000000000, 0.096348860000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.689342000000000, 0.437500000000000, 0.096348860000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.189342000000000, 0.687500000000000, 0.096348860000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 46 coordinates: [ 0.689342000000000, 0.687500000000000, 0.096348860000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 47 coordinates: [ 0.189342000000000, 0.937500000000000, 0.096348860000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 48 coordinates: [ 0.689342000000000, 0.937500000000000, 0.096348860000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 49 coordinates: [ 0.308952760000000, 0.187500000000000, 0.675013050000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.808952760000000, 0.187500000000000, 0.675013050000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.308952760000000, 0.437500000000000, 0.675013050000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.808952760000000, 0.437500000000000, 0.675013050000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.308952760000000, 0.687500000000000, 0.675013050000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.808952760000000, 0.687500000000000, 0.675013050000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.308952760000000, 0.937500000000000, 0.675013050000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 56 coordinates: [ 0.808952760000000, 0.937500000000000, 0.675013050000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 57 coordinates: [ 0.441047240000000, 0.062500000000000, 0.175013050000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.941047240000000, 0.062500000000000, 0.175013050000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.441047240000000, 0.312500000000000, 0.175013050000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.941047240000000, 0.312500000000000, 0.175013050000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.441047240000000, 0.562500000000000, 0.175013050000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 62 coordinates: [ 0.941047240000000, 0.562500000000000, 0.175013050000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 63 coordinates: [ 0.441047240000000, 0.812500000000000, 0.175013050000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 64 coordinates: [ 0.941047240000000, 0.812500000000000, 0.175013050000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 65 coordinates: [ 0.439342000000000, 0.187500000000000, 0.403651140000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.939342000000000, 0.187500000000000, 0.403651140000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.439342000000000, 0.437500000000000, 0.403651140000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.939342000000000, 0.437500000000000, 0.403651140000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.439342000000000, 0.687500000000000, 0.403651140000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 70 coordinates: [ 0.939342000000000, 0.687500000000000, 0.403651140000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 71 coordinates: [ 0.439342000000000, 0.937500000000000, 0.403651140000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 72 coordinates: [ 0.939342000000000, 0.937500000000000, 0.403651140000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 73 coordinates: [ 0.310658000000000, 0.062500000000000, 0.903651140000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.810658000000000, 0.062500000000000, 0.903651140000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.310658000000000, 0.312500000000000, 0.903651140000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.810658000000000, 0.312500000000000, 0.903651140000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.310658000000000, 0.562500000000000, 0.903651140000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.810658000000000, 0.562500000000000, 0.903651140000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.310658000000000, 0.812500000000000, 0.903651140000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 80 coordinates: [ 0.810658000000000, 0.812500000000000, 0.903651140000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 81 coordinates: [ 0.060658000000000, 0.062500000000000, 0.596348860000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.560658000000000, 0.062500000000000, 0.596348860000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.060658000000000, 0.312500000000000, 0.596348860000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.560658000000000, 0.312500000000000, 0.596348860000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.060658000000000, 0.562500000000000, 0.596348860000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 86 coordinates: [ 0.560658000000000, 0.562500000000000, 0.596348860000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 87 coordinates: [ 0.060658000000000, 0.812500000000000, 0.596348860000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 88 coordinates: [ 0.560658000000000, 0.812500000000000, 0.596348860000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 89 coordinates: [ 0.058952760000000, 0.187500000000000, 0.824986950000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.558952760000000, 0.187500000000000, 0.824986950000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.058952760000000, 0.437500000000000, 0.824986950000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.558952760000000, 0.437500000000000, 0.824986950000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.058952760000000, 0.687500000000000, 0.824986950000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 94 coordinates: [ 0.558952760000000, 0.687500000000000, 0.824986950000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 95 coordinates: [ 0.058952760000000, 0.937500000000000, 0.824986950000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 96 coordinates: [ 0.558952760000000, 0.937500000000000, 0.824986950000000 ] mass: 78.960000 reduced_to: 89 - symbol: Sb # 97 coordinates: [ 0.390995325000000, 0.187500000000000, 0.053197200000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 98 coordinates: [ 0.890995325000000, 0.187500000000000, 0.053197200000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 99 coordinates: [ 0.390995325000000, 0.437500000000000, 0.053197200000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 100 coordinates: [ 0.890995325000000, 0.437500000000000, 0.053197200000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 101 coordinates: [ 0.390995325000000, 0.687500000000000, 0.053197200000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 102 coordinates: [ 0.890995325000000, 0.687500000000000, 0.053197200000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 103 coordinates: [ 0.390995325000000, 0.937500000000000, 0.053197200000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 104 coordinates: [ 0.890995325000000, 0.937500000000000, 0.053197200000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 105 coordinates: [ 0.359004675000000, 0.062500000000000, 0.553197200000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 106 coordinates: [ 0.859004675000000, 0.062500000000000, 0.553197200000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 107 coordinates: [ 0.359004675000000, 0.312500000000000, 0.553197200000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 108 coordinates: [ 0.859004675000000, 0.312500000000000, 0.553197200000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 109 coordinates: [ 0.359004675000000, 0.562500000000000, 0.553197200000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 110 coordinates: [ 0.859004675000000, 0.562500000000000, 0.553197200000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 111 coordinates: [ 0.359004675000000, 0.812500000000000, 0.553197200000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 112 coordinates: [ 0.859004675000000, 0.812500000000000, 0.553197200000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 113 coordinates: [ 0.140995325000000, 0.187500000000000, 0.446802800000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 114 coordinates: [ 0.640995325000000, 0.187500000000000, 0.446802800000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 115 coordinates: [ 0.140995325000000, 0.437500000000000, 0.446802800000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 116 coordinates: [ 0.640995325000000, 0.437500000000000, 0.446802800000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 117 coordinates: [ 0.140995325000000, 0.687500000000000, 0.446802800000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 118 coordinates: [ 0.640995325000000, 0.687500000000000, 0.446802800000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 119 coordinates: [ 0.140995325000000, 0.937500000000000, 0.446802800000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 120 coordinates: [ 0.640995325000000, 0.937500000000000, 0.446802800000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 121 coordinates: [ 0.109004675000000, 0.062500000000000, 0.946802800000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 122 coordinates: [ 0.609004675000000, 0.062500000000000, 0.946802800000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 123 coordinates: [ 0.109004675000000, 0.312500000000000, 0.946802800000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 124 coordinates: [ 0.609004675000000, 0.312500000000000, 0.946802800000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 125 coordinates: [ 0.109004675000000, 0.562500000000000, 0.946802800000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 126 coordinates: [ 0.609004675000000, 0.562500000000000, 0.946802800000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 127 coordinates: [ 0.109004675000000, 0.812500000000000, 0.946802800000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 128 coordinates: [ 0.609004675000000, 0.812500000000000, 0.946802800000000 ] mass: 121.760000 reduced_to: 121born_effective_charge:- # 1 (Cu) - [ 0.636289880000000, 0.000000000000000, 0.298994340000000 ] - [ 0.000000000000000, 1.564704240000000, 0.000000000000000 ] - [ -0.336399660000000, 0.000000000000000, 0.993415450000000 ]- # 2 (Cu) - [ 0.636289880000000, 0.000000000000000, 0.298994340000000 ] - [ 0.000000000000000, 1.564704240000000, 0.000000000000000 ] - [ -0.336399660000000, 0.000000000000000, 0.993415450000000 ]- # 3 (Cu) - [ 0.636289880000000, 0.000000000000000, -0.298994340000000 ] - [ 0.000000000000000, 1.564704240000000, 0.000000000000000 ] - [ 0.336399660000000, 0.000000000000000, 0.993415450000000 ]- # 4 (Cu) - [ 0.636289880000000, 0.000000000000000, -0.298994340000000 ] - [ 0.000000000000000, 1.564704240000000, 0.000000000000000 ] - [ 0.336399660000000, 0.000000000000000, 0.993415450000000 ]- # 5 (Se) - [ -1.255670460000000, 0.000000000000000, 0.212845640000000 ] - [ 0.000000000000000, -4.282686890000000, 0.000000000000000 ] - [ 0.385116730000000, 0.000000000000000, -1.270171350000000 ]- # 6 (Se) - [ -2.248025610000000, 0.000000000000000, -0.266998160000000 ] - [ 0.000000000000000, -3.464696550000000, 0.000000000000000 ] - [ -0.743214950000000, 0.000000000000000, -2.160065840000000 ]- # 7 (Se) - [ -1.255670460000000, 0.000000000000000, 0.212845640000000 ] - [ 0.000000000000000, -4.282686890000000, 0.000000000000000 ] - [ 0.385116730000000, 0.000000000000000, -1.270171350000000 ]- # 8 (Se) - [ -1.255670460000000, 0.000000000000000, -0.212845640000000 ] - [ 0.000000000000000, -4.282686890000000, 0.000000000000000 ] - [ -0.385116730000000, 0.000000000000000, -1.270171350000000 ]- # 9 (Se) - [ -2.248025610000000, 0.000000000000000, 0.266998160000000 ] - [ 0.000000000000000, -3.464696550000000, 0.000000000000000 ] - [ 0.743214950000000, 0.000000000000000, -2.160065840000000 ]- # 10 (Se) - [ -2.248025610000000, 0.000000000000000, -0.266998160000000 ] - [ 0.000000000000000, -3.464696550000000, 0.000000000000000 ] - [ -0.743214950000000, 0.000000000000000, -2.160065840000000 ]- # 11 (Se) - [ -2.248025610000000, 0.000000000000000, 0.266998160000000 ] - [ 0.000000000000000, -3.464696550000000, 0.000000000000000 ] - [ 0.743214950000000, 0.000000000000000, -2.160065840000000 ]- # 12 (Se) - [ -1.255670460000000, 0.000000000000000, -0.212845640000000 ] - [ 0.000000000000000, -4.282686890000000, 0.000000000000000 ] - 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