# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/784c8451-996b-485f-9e7f-5fef2dc243f9/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 CuBSe2 / I-42d (122) / materials id 983565](https://mdr.nims.go.jp/datasets/7cd4c4e0-2722-4def-989d-30882dab76b9) ## 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-42d" number: 122 Hall_symbol: "I -4 2bw"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: - [ -2.620192685000000, 2.620192685000000, 4.819587850000000 ] # a - [ 2.620192685000000, -2.620192685000000, 4.819587850000000 ] # b - [ 2.620192685000000, 2.620192685000000, -4.819587850000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: B # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 10.811000 - symbol: B # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 - symbol: Se # 5 coordinates: [ 0.875000000000000, 0.830153880000000, 0.455153880000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.375000000000000, 0.419846120000000, 0.544846120000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.580153880000000, 0.125000000000000, 0.955153880000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.169846120000000, 0.625000000000000, 0.044846120000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.190825660594499, 0.103743310748034 ] # a* - [ 0.190825660594499, 0.000000000000000, 0.103743310748034 ] # b* - [ 0.190825660594499, 0.190825660594499, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.240385370000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.240385370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.639175699999999 ] # c points: - symbol: Cu # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 2 - symbol: B # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 6 - symbol: B # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 6 - symbol: Se # 9 coordinates: [ 0.205153880000000, 0.250000000000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.794846120000000, 0.750000000000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.750000000000000, 0.205153880000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.250000000000000, 0.794846120000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.705153880000000, 0.750000000000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 14 coordinates: [ 0.294846120000000, 0.250000000000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 15 coordinates: [ 0.250000000000000, 0.705153880000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 16 coordinates: [ 0.750000000000000, 0.294846120000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 12supercell: lattice: - [ 10.480770740000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.480770740000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.278351399999998 ] # c points: - symbol: Cu # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: B # 33 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 34 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 35 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 36 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 38 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 39 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 40 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 49 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 50 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 51 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 52 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 53 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 54 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 55 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 56 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 57 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 58 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 59 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 60 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 61 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 62 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 63 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 64 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 41 - symbol: Se # 65 coordinates: [ 0.102576940000000, 0.125000000000000, 0.312500000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.602576940000000, 0.125000000000000, 0.312500000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.102576940000000, 0.625000000000000, 0.312500000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.602576940000000, 0.625000000000000, 0.312500000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.102576940000000, 0.125000000000000, 0.812500000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 70 coordinates: [ 0.602576940000000, 0.125000000000000, 0.812500000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 71 coordinates: [ 0.102576940000000, 0.625000000000000, 0.812500000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 72 coordinates: [ 0.602576940000000, 0.625000000000000, 0.812500000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 73 coordinates: [ 0.397423060000000, 0.375000000000000, 0.312500000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.897423060000000, 0.375000000000000, 0.312500000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.397423060000000, 0.875000000000000, 0.312500000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.897423060000000, 0.875000000000000, 0.312500000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.397423060000000, 0.375000000000000, 0.812500000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.897423060000000, 0.375000000000000, 0.812500000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.397423060000000, 0.875000000000000, 0.812500000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 80 coordinates: [ 0.897423060000000, 0.875000000000000, 0.812500000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 81 coordinates: [ 0.375000000000000, 0.102576940000000, 0.187500000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.875000000000000, 0.102576940000000, 0.187500000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.375000000000000, 0.602576940000000, 0.187500000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.875000000000000, 0.602576940000000, 0.187500000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.375000000000000, 0.102576940000000, 0.687500000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 86 coordinates: [ 0.875000000000000, 0.102576940000000, 0.687500000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 87 coordinates: [ 0.375000000000000, 0.602576940000000, 0.687500000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 88 coordinates: [ 0.875000000000000, 0.602576940000000, 0.687500000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 89 coordinates: [ 0.125000000000000, 0.397423060000000, 0.187500000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.625000000000000, 0.397423060000000, 0.187500000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.125000000000000, 0.897423060000000, 0.187500000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.625000000000000, 0.897423060000000, 0.187500000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.125000000000000, 0.397423060000000, 0.687500000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 94 coordinates: [ 0.625000000000000, 0.397423060000000, 0.687500000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 95 coordinates: [ 0.125000000000000, 0.897423060000000, 0.687500000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 96 coordinates: [ 0.625000000000000, 0.897423060000000, 0.687500000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 97 coordinates: [ 0.352576940000000, 0.375000000000000, 0.062500000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 98 coordinates: [ 0.852576940000000, 0.375000000000000, 0.062500000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 99 coordinates: [ 0.352576940000000, 0.875000000000000, 0.062500000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 100 coordinates: [ 0.852576940000000, 0.875000000000000, 0.062500000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 101 coordinates: [ 0.352576940000000, 0.375000000000000, 0.562500000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 102 coordinates: [ 0.852576940000000, 0.375000000000000, 0.562500000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 103 coordinates: [ 0.352576940000000, 0.875000000000000, 0.562500000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 104 coordinates: [ 0.852576940000000, 0.875000000000000, 0.562500000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 105 coordinates: [ 0.147423060000000, 0.125000000000000, 0.062500000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 106 coordinates: [ 0.647423060000000, 0.125000000000000, 0.062500000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 107 coordinates: [ 0.147423060000000, 0.625000000000000, 0.062500000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 108 coordinates: [ 0.647423060000000, 0.625000000000000, 0.062500000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 109 coordinates: [ 0.147423060000000, 0.125000000000000, 0.562500000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 110 coordinates: [ 0.647423060000000, 0.125000000000000, 0.562500000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 111 coordinates: [ 0.147423060000000, 0.625000000000000, 0.562500000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 112 coordinates: [ 0.647423060000000, 0.625000000000000, 0.562500000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 113 coordinates: [ 0.125000000000000, 0.352576940000000, 0.437500000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 114 coordinates: [ 0.625000000000000, 0.352576940000000, 0.437500000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 115 coordinates: [ 0.125000000000000, 0.852576940000000, 0.437500000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 116 coordinates: [ 0.625000000000000, 0.852576940000000, 0.437500000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 117 coordinates: [ 0.125000000000000, 0.352576940000000, 0.937500000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 118 coordinates: [ 0.625000000000000, 0.352576940000000, 0.937500000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 119 coordinates: [ 0.125000000000000, 0.852576940000000, 0.937500000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 120 coordinates: [ 0.625000000000000, 0.852576940000000, 0.937500000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 121 coordinates: [ 0.375000000000000, 0.147423060000000, 0.437500000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 122 coordinates: [ 0.875000000000000, 0.147423060000000, 0.437500000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 123 coordinates: [ 0.375000000000000, 0.647423060000000, 0.437500000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 124 coordinates: [ 0.875000000000000, 0.647423060000000, 0.437500000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 125 coordinates: [ 0.375000000000000, 0.147423060000000, 0.937500000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 126 coordinates: [ 0.875000000000000, 0.147423060000000, 0.937500000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 127 coordinates: [ 0.375000000000000, 0.647423060000000, 0.937500000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 128 coordinates: [ 0.875000000000000, 0.647423060000000, 0.937500000000000 ] mass: 78.960000 reduced_to: 89born_effective_charge:- # 1 (Cu) - [ 0.759959120000000, 0.172103430000000, -0.000000000000000 ] - [ -0.172103430000000, 0.759959120000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 0.521945230000000 ]- # 2 (Cu) - [ 0.759959120000000, -0.172103430000000, 0.000000000000000 ] - [ 0.172103430000000, 0.759959120000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.521945230000000 ]- # 3 (B) - [ 1.418426370000000, 0.048244410000000, 0.000000000000000 ] - [ -0.048244410000000, 1.418426370000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.682465640000000 ]- # 4 (B) - [ 1.418426370000000, -0.048244410000000, 0.000000000000000 ] - [ 0.048244410000000, 1.418426370000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.682465640000000 ]- # 5 (Se) - [ -0.885966630000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.292418870000000, -0.465121150000000 ] - [ -0.000000000000000, -0.437620240000000, -1.102205440000000 ]- # 6 (Se) - [ -0.885966630000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.292418870000000, 0.465121150000000 ] - [ 0.000000000000000, 0.437620240000000, -1.102205440000000 ]- # 7 (Se) - [ -1.292418870000000, 0.000000000000000, -0.465121150000000 ] - 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