# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/25909874-7969-4e59-b280-b25bb5019391/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 LiInSe2 / Pna2_1 (33) / materials id 20310](https://mdr.nims.go.jp/datasets/34c04acb-75d3-415b-b4b2-35e179d00fba) ## 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: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.199420870000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.479777820000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.808419660000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.587439950000000, 0.377121650000000, 0.000826970000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.412560050000000, 0.622878350000000, 0.500826970000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.912560050000000, 0.877121650000000, 0.500826970000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.087439950000000, 0.122878350000000, 0.000826970000000 ] mass: 6.941000 - symbol: Se # 5 coordinates: [ 0.079294660000000, 0.630456390000000, 0.616566470000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.920705340000000, 0.369543610000000, 0.116566470000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.420705340000000, 0.130456390000000, 0.116566470000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.579294660000000, 0.869543610000000, 0.616566470000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.418950480000000, 0.621784760000000, 0.127416590000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.581049520000000, 0.378215240000000, 0.627416590000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.081049520000000, 0.121784760000000, 0.627416590000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.918950480000000, 0.878215240000000, 0.127416590000000 ] mass: 78.960000 - symbol: In # 13 coordinates: [ 0.580308280000000, 0.874509640000000, 0.997989950000000 ] mass: 114.818000 - symbol: In # 14 coordinates: [ 0.419691720000000, 0.125490360000000, 0.497989950000000 ] mass: 114.818000 - symbol: In # 15 coordinates: [ 0.919691720000000, 0.374509640000000, 0.497989950000000 ] mass: 114.818000 - symbol: In # 16 coordinates: [ 0.080308280000000, 0.625490360000000, 0.997989950000000 ] mass: 114.818000 reciprocal_lattice: # without 2pi - [ 0.138900061276734, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.117927618061106, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.146876962634233 ] # c*unit_cell: lattice: - [ 7.199420870000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.479777820000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.808419660000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.587439950000000, 0.377121650000000, 0.000826970000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.412560050000000, 0.622878350000000, 0.500826970000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.912560050000000, 0.877121650000000, 0.500826970000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.087439950000000, 0.122878350000000, 0.000826970000000 ] mass: 6.941000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.079294660000000, 0.630456390000000, 0.616566470000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.920705340000000, 0.369543610000000, 0.116566470000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.420705340000000, 0.130456390000000, 0.116566470000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.579294660000000, 0.869543610000000, 0.616566470000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.418950480000000, 0.621784760000000, 0.127416590000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.581049520000000, 0.378215240000000, 0.627416590000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.081049520000000, 0.121784760000000, 0.627416590000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.918950480000000, 0.878215240000000, 0.127416590000000 ] mass: 78.960000 reduced_to: 12 - symbol: In # 13 coordinates: [ 0.580308280000000, 0.874509640000000, 0.997989950000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 14 coordinates: [ 0.419691720000000, 0.125490360000000, 0.497989950000000 ] mass: 114.818000 reduced_to: 14 - symbol: In # 15 coordinates: [ 0.919691720000000, 0.374509640000000, 0.497989950000000 ] mass: 114.818000 reduced_to: 15 - symbol: In # 16 coordinates: [ 0.080308280000000, 0.625490360000000, 0.997989950000000 ] mass: 114.818000 reduced_to: 16supercell: lattice: - [ 14.398841740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.959555640000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.616839320000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.293719975000000, 0.188560825000000, 0.000413485000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.793719975000000, 0.188560825000000, 0.000413485000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.293719975000000, 0.688560825000000, 0.000413485000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.793719975000000, 0.688560825000000, 0.000413485000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.293719975000000, 0.188560825000000, 0.500413485000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.793719975000000, 0.188560825000000, 0.500413485000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.293719975000000, 0.688560825000000, 0.500413485000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.793719975000000, 0.688560825000000, 0.500413485000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.206280025000000, 0.311439175000000, 0.250413485000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.706280025000000, 0.311439175000000, 0.250413485000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.206280025000000, 0.811439175000000, 0.250413485000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.706280025000000, 0.811439175000000, 0.250413485000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.206280025000000, 0.311439175000000, 0.750413485000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.706280025000000, 0.311439175000000, 0.750413485000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.206280025000000, 0.811439175000000, 0.750413485000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.706280025000000, 0.811439175000000, 0.750413485000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.456280025000000, 0.438560825000000, 0.250413485000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.956280025000000, 0.438560825000000, 0.250413485000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.456280025000000, 0.938560825000000, 0.250413485000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.956280025000000, 0.938560825000000, 0.250413485000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.456280025000000, 0.438560825000000, 0.750413485000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 22 coordinates: [ 0.956280025000000, 0.438560825000000, 0.750413485000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 23 coordinates: [ 0.456280025000000, 0.938560825000000, 0.750413485000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 24 coordinates: [ 0.956280025000000, 0.938560825000000, 0.750413485000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 25 coordinates: [ 0.043719975000000, 0.061439175000000, 0.000413485000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.543719975000000, 0.061439175000000, 0.000413485000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.043719975000000, 0.561439175000000, 0.000413485000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.543719975000000, 0.561439175000000, 0.000413485000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.043719975000000, 0.061439175000000, 0.500413485000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.543719975000000, 0.061439175000000, 0.500413485000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.043719975000000, 0.561439175000000, 0.500413485000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 32 coordinates: [ 0.543719975000000, 0.561439175000000, 0.500413485000000 ] mass: 6.941000 reduced_to: 25 - symbol: Se # 33 coordinates: [ 0.039647330000000, 0.315228195000000, 0.308283235000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.539647330000000, 0.315228195000000, 0.308283235000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.039647330000000, 0.815228195000000, 0.308283235000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.539647330000000, 0.815228195000000, 0.308283235000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.039647330000000, 0.315228195000000, 0.808283235000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 38 coordinates: [ 0.539647330000000, 0.315228195000000, 0.808283235000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 39 coordinates: [ 0.039647330000000, 0.815228195000000, 0.808283235000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 40 coordinates: [ 0.539647330000000, 0.815228195000000, 0.808283235000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 41 coordinates: [ 0.460352670000000, 0.184771805000000, 0.058283235000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.960352670000000, 0.184771805000000, 0.058283235000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.460352670000000, 0.684771805000000, 0.058283235000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.960352670000000, 0.684771805000000, 0.058283235000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.460352670000000, 0.184771805000000, 0.558283235000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 46 coordinates: [ 0.960352670000000, 0.184771805000000, 0.558283235000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 47 coordinates: [ 0.460352670000000, 0.684771805000000, 0.558283235000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 48 coordinates: [ 0.960352670000000, 0.684771805000000, 0.558283235000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 49 coordinates: [ 0.210352670000000, 0.065228195000000, 0.058283235000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.710352670000000, 0.065228195000000, 0.058283235000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.210352670000000, 0.565228195000000, 0.058283235000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.710352670000000, 0.565228195000000, 0.058283235000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.210352670000000, 0.065228195000000, 0.558283235000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.710352670000000, 0.065228195000000, 0.558283235000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.210352670000000, 0.565228195000000, 0.558283235000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 56 coordinates: [ 0.710352670000000, 0.565228195000000, 0.558283235000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 57 coordinates: [ 0.289647330000000, 0.434771805000000, 0.308283235000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.789647330000000, 0.434771805000000, 0.308283235000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.289647330000000, 0.934771805000000, 0.308283235000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.789647330000000, 0.934771805000000, 0.308283235000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.289647330000000, 0.434771805000000, 0.808283235000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 62 coordinates: [ 0.789647330000000, 0.434771805000000, 0.808283235000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 63 coordinates: [ 0.289647330000000, 0.934771805000000, 0.808283235000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 64 coordinates: [ 0.789647330000000, 0.934771805000000, 0.808283235000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 65 coordinates: [ 0.209475240000000, 0.310892380000000, 0.063708295000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.709475240000000, 0.310892380000000, 0.063708295000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.209475240000000, 0.810892380000000, 0.063708295000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.709475240000000, 0.810892380000000, 0.063708295000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.209475240000000, 0.310892380000000, 0.563708295000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 70 coordinates: [ 0.709475240000000, 0.310892380000000, 0.563708295000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 71 coordinates: [ 0.209475240000000, 0.810892380000000, 0.563708295000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 72 coordinates: [ 0.709475240000000, 0.810892380000000, 0.563708295000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 73 coordinates: [ 0.290524760000000, 0.189107620000000, 0.313708295000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.790524760000000, 0.189107620000000, 0.313708295000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.290524760000000, 0.689107620000000, 0.313708295000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.790524760000000, 0.689107620000000, 0.313708295000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.290524760000000, 0.189107620000000, 0.813708295000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.790524760000000, 0.189107620000000, 0.813708295000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.290524760000000, 0.689107620000000, 0.813708295000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 80 coordinates: [ 0.790524760000000, 0.689107620000000, 0.813708295000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 81 coordinates: [ 0.040524760000000, 0.060892380000000, 0.313708295000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.540524760000000, 0.060892380000000, 0.313708295000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.040524760000000, 0.560892380000000, 0.313708295000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.540524760000000, 0.560892380000000, 0.313708295000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.040524760000000, 0.060892380000000, 0.813708295000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 86 coordinates: [ 0.540524760000000, 0.060892380000000, 0.813708295000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 87 coordinates: [ 0.040524760000000, 0.560892380000000, 0.813708295000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 88 coordinates: [ 0.540524760000000, 0.560892380000000, 0.813708295000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 89 coordinates: [ 0.459475240000000, 0.439107620000000, 0.063708295000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.959475240000000, 0.439107620000000, 0.063708295000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.459475240000000, 0.939107620000000, 0.063708295000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.959475240000000, 0.939107620000000, 0.063708295000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.459475240000000, 0.439107620000000, 0.563708295000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 94 coordinates: [ 0.959475240000000, 0.439107620000000, 0.563708295000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 95 coordinates: [ 0.459475240000000, 0.939107620000000, 0.563708295000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 96 coordinates: [ 0.959475240000000, 0.939107620000000, 0.563708295000000 ] mass: 78.960000 reduced_to: 89 - symbol: In # 97 coordinates: [ 0.290154140000000, 0.437254820000000, 0.498994975000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 98 coordinates: [ 0.790154140000000, 0.437254820000000, 0.498994975000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 99 coordinates: [ 0.290154140000000, 0.937254820000000, 0.498994975000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 100 coordinates: [ 0.790154140000000, 0.937254820000000, 0.498994975000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 101 coordinates: [ 0.290154140000000, 0.437254820000000, 0.998994975000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 102 coordinates: [ 0.790154140000000, 0.437254820000000, 0.998994975000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 103 coordinates: [ 0.290154140000000, 0.937254820000000, 0.998994975000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 104 coordinates: [ 0.790154140000000, 0.937254820000000, 0.998994975000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 105 coordinates: [ 0.209845860000000, 0.062745180000000, 0.248994975000000 ] mass: 114.818000 reduced_to: 105 - symbol: In # 106 coordinates: [ 0.709845860000000, 0.062745180000000, 0.248994975000000 ] mass: 114.818000 reduced_to: 105 - symbol: In # 107 coordinates: [ 0.209845860000000, 0.562745180000000, 0.248994975000000 ] mass: 114.818000 reduced_to: 105 - symbol: In # 108 coordinates: [ 0.709845860000000, 0.562745180000000, 0.248994975000000 ] mass: 114.818000 reduced_to: 105 - symbol: In # 109 coordinates: [ 0.209845860000000, 0.062745180000000, 0.748994975000000 ] mass: 114.818000 reduced_to: 105 - symbol: In # 110 coordinates: [ 0.709845860000000, 0.062745180000000, 0.748994975000000 ] mass: 114.818000 reduced_to: 105 - symbol: In # 111 coordinates: [ 0.209845860000000, 0.562745180000000, 0.748994975000000 ] mass: 114.818000 reduced_to: 105 - symbol: In # 112 coordinates: [ 0.709845860000000, 0.562745180000000, 0.748994975000000 ] mass: 114.818000 reduced_to: 105 - symbol: In # 113 coordinates: [ 0.459845860000000, 0.187254820000000, 0.248994975000000 ] mass: 114.818000 reduced_to: 113 - symbol: In # 114 coordinates: [ 0.959845860000000, 0.187254820000000, 0.248994975000000 ] mass: 114.818000 reduced_to: 113 - symbol: In # 115 coordinates: [ 0.459845860000000, 0.687254820000000, 0.248994975000000 ] mass: 114.818000 reduced_to: 113 - symbol: In # 116 coordinates: [ 0.959845860000000, 0.687254820000000, 0.248994975000000 ] mass: 114.818000 reduced_to: 113 - symbol: In # 117 coordinates: [ 0.459845860000000, 0.187254820000000, 0.748994975000000 ] mass: 114.818000 reduced_to: 113 - symbol: In # 118 coordinates: [ 0.959845860000000, 0.187254820000000, 0.748994975000000 ] mass: 114.818000 reduced_to: 113 - symbol: In # 119 coordinates: [ 0.459845860000000, 0.687254820000000, 0.748994975000000 ] mass: 114.818000 reduced_to: 113 - symbol: In # 120 coordinates: [ 0.959845860000000, 0.687254820000000, 0.748994975000000 ] mass: 114.818000 reduced_to: 113 - symbol: In # 121 coordinates: [ 0.040154140000000, 0.312745180000000, 0.498994975000000 ] mass: 114.818000 reduced_to: 121 - symbol: In # 122 coordinates: [ 0.540154140000000, 0.312745180000000, 0.498994975000000 ] mass: 114.818000 reduced_to: 121 - symbol: In # 123 coordinates: [ 0.040154140000000, 0.812745180000000, 0.498994975000000 ] mass: 114.818000 reduced_to: 121 - symbol: In # 124 coordinates: [ 0.540154140000000, 0.812745180000000, 0.498994975000000 ] mass: 114.818000 reduced_to: 121 - symbol: In # 125 coordinates: [ 0.040154140000000, 0.312745180000000, 0.998994975000000 ] mass: 114.818000 reduced_to: 121 - symbol: In # 126 coordinates: [ 0.540154140000000, 0.312745180000000, 0.998994975000000 ] mass: 114.818000 reduced_to: 121 - symbol: In # 127 coordinates: [ 0.040154140000000, 0.812745180000000, 0.998994975000000 ] mass: 114.818000 reduced_to: 121 - symbol: In # 128 coordinates: [ 0.540154140000000, 0.812745180000000, 0.998994975000000 ] mass: 114.818000 reduced_to: 121born_effective_charge:- # 1 (Li) - [ 0.951234830000000, -0.212779220000000, -0.081326480000000 ] - [ 0.092024240000000, 1.149823140000000, 0.178814630000000 ] - [ 0.106776660000000, -0.164977400000000, 1.041410300000000 ]- # 2 (Li) - [ 0.951234830000000, -0.212779220000000, 0.081326480000000 ] - [ 0.092024240000000, 1.149823140000000, -0.178814630000000 ] - [ -0.106776660000000, 0.164977400000000, 1.041410300000000 ]- # 3 (Li) - [ 0.951234830000000, 0.212779220000000, 0.081326480000000 ] - [ -0.092024240000000, 1.149823140000000, 0.178814630000000 ] - [ -0.106776660000000, -0.164977400000000, 1.041410300000000 ]- # 4 (Li) - [ 0.951234830000000, 0.212779220000000, -0.081326480000000 ] - [ -0.092024240000000, 1.149823140000000, -0.178814630000000 ] - [ 0.106776660000000, 0.164977400000000, 1.041410300000000 ]- # 5 (Se) - [ -1.472674330000000, -0.004850310000000, -0.121813320000000 ] - [ -0.298979730000000, -1.895604630000000, -0.349907390000000 ] - [ -0.127006540000000, -0.340631490000000, -2.210051150000000 ]- # 6 (Se) - [ -1.472674330000000, -0.004850310000000, 0.121813320000000 ] - [ -0.298979730000000, -1.895604630000000, 0.349907390000000 ] - [ 0.127006540000000, 0.340631490000000, -2.210051150000000 ]- # 7 (Se) - [ -1.472674330000000, 0.004850310000000, 0.121813320000000 ] - 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