# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d2a5b28f-4402-4025-9fed-db0ad70a2691/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 Sm(ErSe2)3 / P2_1/m (11) / materials id 13282](https://mdr.nims.go.jp/datasets/fc52c80f-caff-488f-a73b-2fc0074832cc) ## 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: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 11.339636260000001, 0.000000000000000, -0.013634380000000 ] # a - [ 0.000000000000000, 4.028151010000000, 0.000000000000000 ] # b - [ -3.827372450000000, 0.000000000000000, 11.009840479999999 ] # c points: - symbol: Se # 1 coordinates: [ 0.804410430000000, 0.750000000000000, 0.749769490000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.195589570000000, 0.250000000000000, 0.250230510000000 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.915561620000000, 0.750000000000000, 0.096571670000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.084438380000000, 0.250000000000000, 0.903428330000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.116000560000000, 0.750000000000000, 0.466046950000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.883999440000000, 0.250000000000000, 0.533953050000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.482964780000000, 0.750000000000000, 0.615937040000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.517035220000000, 0.250000000000000, 0.384062960000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.606832440000000, 0.250000000000000, 0.940771060000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.393167560000000, 0.750000000000000, 0.059228940000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.258160300000000, 0.250000000000000, 0.724904850000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.741839700000000, 0.750000000000000, 0.275095150000000 ] mass: 78.960000 - symbol: Sm # 13 coordinates: [ 0.046972940000000, 0.750000000000000, 0.695834670000000 ] mass: 150.360000 - symbol: Sm # 14 coordinates: [ 0.953027060000000, 0.250000000000000, 0.304165330000000 ] mass: 150.360000 - symbol: Er # 15 coordinates: [ 0.158405980000000, 0.750000000000000, 0.084117820000000 ] mass: 167.259000 - symbol: Er # 16 coordinates: [ 0.841594020000000, 0.250000000000000, 0.915882180000000 ] mass: 167.259000 - symbol: Er # 17 coordinates: [ 0.681374170000000, 0.750000000000000, 0.500984240000000 ] mass: 167.259000 - symbol: Er # 18 coordinates: [ 0.318625830000000, 0.250000000000000, 0.499015760000000 ] mass: 167.259000 - symbol: Er # 19 coordinates: [ 0.436509330000000, 0.750000000000000, 0.833178440000000 ] mass: 167.259000 - symbol: Er # 20 coordinates: [ 0.563490670000000, 0.250000000000000, 0.166821560000000 ] mass: 167.259000 reciprocal_lattice: # without 2pi - [ 0.088223125706440, 0.000000000000000, 0.030669178304182 ] # a* - [ 0.000000000000000, 0.248252857829181, 0.000000000000000 ] # b* - [ 0.000109253864564, 0.000000000000000, 0.090865817451997 ] # c*unit_cell: lattice: - [ 11.339636260000001, 0.000000000000000, -0.013634380000000 ] # a - [ 0.000000000000000, 4.028151010000000, 0.000000000000000 ] # b - [ -3.827372450000000, 0.000000000000000, 11.009840479999999 ] # c points: - symbol: Se # 1 coordinates: [ 0.804410430000000, 0.750000000000000, 0.749769490000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.195589570000000, 0.250000000000000, 0.250230510000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.915561620000000, 0.750000000000000, 0.096571670000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.084438380000000, 0.250000000000000, 0.903428330000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.116000560000000, 0.750000000000000, 0.466046950000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.883999440000000, 0.250000000000000, 0.533953050000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.482964780000000, 0.750000000000000, 0.615937040000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.517035220000000, 0.250000000000000, 0.384062960000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.606832440000000, 0.250000000000000, 0.940771060000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.393167560000000, 0.750000000000000, 0.059228940000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.258160300000000, 0.250000000000000, 0.724904850000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.741839700000000, 0.750000000000000, 0.275095150000000 ] mass: 78.960000 reduced_to: 12 - symbol: Sm # 13 coordinates: [ 0.046972940000000, 0.750000000000000, 0.695834670000000 ] mass: 150.360000 reduced_to: 13 - symbol: Sm # 14 coordinates: [ 0.953027060000000, 0.250000000000000, 0.304165330000000 ] mass: 150.360000 reduced_to: 14 - symbol: Er # 15 coordinates: [ 0.158405980000000, 0.750000000000000, 0.084117820000000 ] mass: 167.259000 reduced_to: 15 - symbol: Er # 16 coordinates: [ 0.841594020000000, 0.250000000000000, 0.915882180000000 ] mass: 167.259000 reduced_to: 16 - symbol: Er # 17 coordinates: [ 0.681374170000000, 0.750000000000000, 0.500984240000000 ] mass: 167.259000 reduced_to: 17 - symbol: Er # 18 coordinates: [ 0.318625830000000, 0.250000000000000, 0.499015760000000 ] mass: 167.259000 reduced_to: 18 - symbol: Er # 19 coordinates: [ 0.436509330000000, 0.750000000000000, 0.833178440000000 ] mass: 167.259000 reduced_to: 19 - symbol: Er # 20 coordinates: [ 0.563490670000000, 0.250000000000000, 0.166821560000000 ] mass: 167.259000 reduced_to: 20supercell: lattice: - [ 22.679272520000001, 0.000000000000000, -0.027268760000000 ] # a - [ 0.000000000000000, 12.084453030000001, 0.000000000000000 ] # b - [ -3.827372450000000, 0.000000000000000, 11.009840479999999 ] # c points: - symbol: Se # 1 coordinates: [ 0.402205215000000, 0.250000000000000, 0.749769490000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.902205215000000, 0.250000000000000, 0.749769490000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.402205215000000, 0.583333333333333, 0.749769490000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.902205215000000, 0.583333333333333, 0.749769490000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 5 coordinates: [ 0.402205215000000, 0.916666666666667, 0.749769490000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.902205215000000, 0.916666666666667, 0.749769490000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 7 coordinates: [ 0.097794785000000, 0.083333333333333, 0.250230510000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.597794785000000, 0.083333333333333, 0.250230510000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 9 coordinates: [ 0.097794785000000, 0.416666666666667, 0.250230510000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 10 coordinates: [ 0.597794785000000, 0.416666666666667, 0.250230510000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 11 coordinates: [ 0.097794785000000, 0.750000000000000, 0.250230510000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 12 coordinates: [ 0.597794785000000, 0.750000000000000, 0.250230510000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 13 coordinates: [ 0.457780810000000, 0.250000000000000, 0.096571670000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.957780810000000, 0.250000000000000, 0.096571670000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 15 coordinates: [ 0.457780810000000, 0.583333333333333, 0.096571670000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 16 coordinates: [ 0.957780810000000, 0.583333333333333, 0.096571670000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 17 coordinates: [ 0.457780810000000, 0.916666666666667, 0.096571670000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 18 coordinates: [ 0.957780810000000, 0.916666666666667, 0.096571670000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 19 coordinates: [ 0.042219190000000, 0.083333333333333, 0.903428330000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.542219190000000, 0.083333333333333, 0.903428330000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 21 coordinates: [ 0.042219190000000, 0.416666666666667, 0.903428330000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 22 coordinates: [ 0.542219190000000, 0.416666666666667, 0.903428330000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 23 coordinates: [ 0.042219190000000, 0.750000000000000, 0.903428330000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 24 coordinates: [ 0.542219190000000, 0.750000000000000, 0.903428330000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 25 coordinates: [ 0.058000280000000, 0.250000000000000, 0.466046950000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.558000280000000, 0.250000000000000, 0.466046950000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.058000280000000, 0.583333333333333, 0.466046950000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.558000280000000, 0.583333333333333, 0.466046950000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.058000280000000, 0.916666666666667, 0.466046950000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 30 coordinates: [ 0.558000280000000, 0.916666666666667, 0.466046950000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 31 coordinates: [ 0.441999720000000, 0.083333333333333, 0.533953050000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.941999720000000, 0.083333333333333, 0.533953050000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 33 coordinates: [ 0.441999720000000, 0.416666666666667, 0.533953050000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 34 coordinates: [ 0.941999720000000, 0.416666666666667, 0.533953050000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 35 coordinates: [ 0.441999720000000, 0.750000000000000, 0.533953050000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 36 coordinates: [ 0.941999720000000, 0.750000000000000, 0.533953050000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 37 coordinates: [ 0.241482390000000, 0.250000000000000, 0.615937040000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.741482390000000, 0.250000000000000, 0.615937040000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.241482390000000, 0.583333333333333, 0.615937040000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.741482390000000, 0.583333333333333, 0.615937040000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.241482390000000, 0.916666666666667, 0.615937040000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 42 coordinates: [ 0.741482390000000, 0.916666666666667, 0.615937040000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 43 coordinates: [ 0.258517610000000, 0.083333333333333, 0.384062960000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.758517610000000, 0.083333333333333, 0.384062960000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 45 coordinates: [ 0.258517610000000, 0.416666666666667, 0.384062960000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 46 coordinates: [ 0.758517610000000, 0.416666666666667, 0.384062960000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 47 coordinates: [ 0.258517610000000, 0.750000000000000, 0.384062960000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 48 coordinates: [ 0.758517610000000, 0.750000000000000, 0.384062960000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 49 coordinates: [ 0.303416220000000, 0.083333333333333, 0.940771060000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.803416220000000, 0.083333333333333, 0.940771060000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.303416220000000, 0.416666666666667, 0.940771060000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.803416220000000, 0.416666666666667, 0.940771060000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.303416220000000, 0.750000000000000, 0.940771060000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.803416220000000, 0.750000000000000, 0.940771060000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.196583780000000, 0.250000000000000, 0.059228940000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.696583780000000, 0.250000000000000, 0.059228940000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 57 coordinates: [ 0.196583780000000, 0.583333333333333, 0.059228940000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 58 coordinates: [ 0.696583780000000, 0.583333333333333, 0.059228940000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 59 coordinates: [ 0.196583780000000, 0.916666666666667, 0.059228940000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 60 coordinates: [ 0.696583780000000, 0.916666666666667, 0.059228940000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 61 coordinates: [ 0.129080150000000, 0.083333333333333, 0.724904850000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.629080150000000, 0.083333333333333, 0.724904850000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.129080150000000, 0.416666666666667, 0.724904850000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.629080150000000, 0.416666666666667, 0.724904850000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.129080150000000, 0.750000000000000, 0.724904850000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 66 coordinates: [ 0.629080150000000, 0.750000000000000, 0.724904850000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 67 coordinates: [ 0.370919850000000, 0.250000000000000, 0.275095150000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 68 coordinates: [ 0.870919850000000, 0.250000000000000, 0.275095150000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 69 coordinates: [ 0.370919850000000, 0.583333333333333, 0.275095150000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 70 coordinates: [ 0.870919850000000, 0.583333333333333, 0.275095150000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 71 coordinates: [ 0.370919850000000, 0.916666666666667, 0.275095150000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 72 coordinates: [ 0.870919850000000, 0.916666666666667, 0.275095150000000 ] mass: 78.960000 reduced_to: 67 - symbol: Sm # 73 coordinates: [ 0.023486470000000, 0.250000000000000, 0.695834670000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 74 coordinates: [ 0.523486470000000, 0.250000000000000, 0.695834670000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 75 coordinates: [ 0.023486470000000, 0.583333333333333, 0.695834670000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 76 coordinates: [ 0.523486470000000, 0.583333333333333, 0.695834670000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 77 coordinates: [ 0.023486470000000, 0.916666666666667, 0.695834670000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 78 coordinates: [ 0.523486470000000, 0.916666666666667, 0.695834670000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 79 coordinates: [ 0.476513530000000, 0.083333333333333, 0.304165330000000 ] mass: 150.360000 reduced_to: 79 - symbol: Sm # 80 coordinates: [ 0.976513530000000, 0.083333333333333, 0.304165330000000 ] mass: 150.360000 reduced_to: 79 - symbol: Sm # 81 coordinates: [ 0.476513530000000, 0.416666666666667, 0.304165330000000 ] mass: 150.360000 reduced_to: 79 - symbol: Sm # 82 coordinates: [ 0.976513530000000, 0.416666666666667, 0.304165330000000 ] mass: 150.360000 reduced_to: 79 - symbol: Sm # 83 coordinates: [ 0.476513530000000, 0.750000000000000, 0.304165330000000 ] mass: 150.360000 reduced_to: 79 - symbol: Sm # 84 coordinates: [ 0.976513530000000, 0.750000000000000, 0.304165330000000 ] mass: 150.360000 reduced_to: 79 - symbol: Er # 85 coordinates: [ 0.079202990000000, 0.250000000000000, 0.084117820000000 ] mass: 167.259000 reduced_to: 85 - symbol: Er # 86 coordinates: [ 0.579202990000000, 0.250000000000000, 0.084117820000000 ] mass: 167.259000 reduced_to: 85 - symbol: Er # 87 coordinates: [ 0.079202990000000, 0.583333333333333, 0.084117820000000 ] mass: 167.259000 reduced_to: 85 - symbol: Er # 88 coordinates: [ 0.579202990000000, 0.583333333333333, 0.084117820000000 ] mass: 167.259000 reduced_to: 85 - symbol: Er # 89 coordinates: [ 0.079202990000000, 0.916666666666667, 0.084117820000000 ] mass: 167.259000 reduced_to: 85 - symbol: Er # 90 coordinates: [ 0.579202990000000, 0.916666666666667, 0.084117820000000 ] mass: 167.259000 reduced_to: 85 - symbol: Er # 91 coordinates: [ 0.420797010000000, 0.083333333333333, 0.915882180000000 ] mass: 167.259000 reduced_to: 91 - symbol: Er # 92 coordinates: [ 0.920797010000000, 0.083333333333333, 0.915882180000000 ] mass: 167.259000 reduced_to: 91 - symbol: Er # 93 coordinates: [ 0.420797010000000, 0.416666666666667, 0.915882180000000 ] mass: 167.259000 reduced_to: 91 - symbol: Er # 94 coordinates: [ 0.920797010000000, 0.416666666666667, 0.915882180000000 ] mass: 167.259000 reduced_to: 91 - symbol: Er # 95 coordinates: [ 0.420797010000000, 0.750000000000000, 0.915882180000000 ] mass: 167.259000 reduced_to: 91 - symbol: Er # 96 coordinates: [ 0.920797010000000, 0.750000000000000, 0.915882180000000 ] mass: 167.259000 reduced_to: 91 - symbol: Er # 97 coordinates: [ 0.340687085000000, 0.250000000000000, 0.500984240000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 98 coordinates: [ 0.840687085000000, 0.250000000000000, 0.500984240000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 99 coordinates: [ 0.340687085000000, 0.583333333333333, 0.500984240000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 100 coordinates: [ 0.840687085000000, 0.583333333333333, 0.500984240000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 101 coordinates: [ 0.340687085000000, 0.916666666666667, 0.500984240000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 102 coordinates: [ 0.840687085000000, 0.916666666666667, 0.500984240000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 103 coordinates: [ 0.159312915000000, 0.083333333333333, 0.499015760000000 ] mass: 167.259000 reduced_to: 103 - symbol: Er # 104 coordinates: [ 0.659312915000000, 0.083333333333333, 0.499015760000000 ] mass: 167.259000 reduced_to: 103 - symbol: Er # 105 coordinates: [ 0.159312915000000, 0.416666666666667, 0.499015760000000 ] mass: 167.259000 reduced_to: 103 - symbol: Er # 106 coordinates: [ 0.659312915000000, 0.416666666666667, 0.499015760000000 ] mass: 167.259000 reduced_to: 103 - symbol: Er # 107 coordinates: [ 0.159312915000000, 0.750000000000000, 0.499015760000000 ] mass: 167.259000 reduced_to: 103 - symbol: Er # 108 coordinates: [ 0.659312915000000, 0.750000000000000, 0.499015760000000 ] mass: 167.259000 reduced_to: 103 - symbol: Er # 109 coordinates: [ 0.218254665000000, 0.250000000000000, 0.833178440000000 ] mass: 167.259000 reduced_to: 109 - symbol: Er # 110 coordinates: [ 0.718254665000000, 0.250000000000000, 0.833178440000000 ] mass: 167.259000 reduced_to: 109 - symbol: Er # 111 coordinates: [ 0.218254665000000, 0.583333333333333, 0.833178440000000 ] mass: 167.259000 reduced_to: 109 - symbol: Er # 112 coordinates: [ 0.718254665000000, 0.583333333333333, 0.833178440000000 ] mass: 167.259000 reduced_to: 109 - symbol: Er # 113 coordinates: [ 0.218254665000000, 0.916666666666667, 0.833178440000000 ] mass: 167.259000 reduced_to: 109 - symbol: Er # 114 coordinates: [ 0.718254665000000, 0.916666666666667, 0.833178440000000 ] mass: 167.259000 reduced_to: 109 - symbol: Er # 115 coordinates: [ 0.281745335000000, 0.083333333333333, 0.166821560000000 ] mass: 167.259000 reduced_to: 115 - symbol: Er # 116 coordinates: [ 0.781745335000000, 0.083333333333333, 0.166821560000000 ] mass: 167.259000 reduced_to: 115 - symbol: Er # 117 coordinates: [ 0.281745335000000, 0.416666666666667, 0.166821560000000 ] mass: 167.259000 reduced_to: 115 - symbol: Er # 118 coordinates: [ 0.781745335000000, 0.416666666666667, 0.166821560000000 ] mass: 167.259000 reduced_to: 115 - symbol: Er # 119 coordinates: [ 0.281745335000000, 0.750000000000000, 0.166821560000000 ] mass: 167.259000 reduced_to: 115 - symbol: Er # 120 coordinates: [ 0.781745335000000, 0.750000000000000, 0.166821560000000 ] mass: 167.259000 reduced_to: 115born_effective_charge:- # 1 (Se) - [ -1.722774110000000, 0.000000000000000, 0.213774970000000 ] - [ 0.000000000000000, -2.679275400000000, 0.000000000000000 ] - [ 0.279135230000000, 0.000000000000000, -3.415677280000000 ]- # 2 (Se) - [ -1.722774110000000, 0.000000000000000, 0.213774970000000 ] - [ 0.000000000000000, -2.679275400000000, 0.000000000000000 ] - [ 0.279135230000000, 0.000000000000000, -3.415677280000000 ]- # 3 (Se) - [ -1.771832590000000, 0.000000000000000, 0.221082160000000 ] - [ 0.000000000000000, -3.172118160000000, 0.000000000000000 ] - [ -0.095213150000000, 0.000000000000000, -3.051794890000000 ]- # 4 (Se) - [ -1.771832590000000, 0.000000000000000, 0.221082160000000 ] - [ 0.000000000000000, -3.172118160000000, 0.000000000000000 ] - [ -0.095213150000000, 0.000000000000000, -3.051794890000000 ]- # 5 (Se) - [ -2.199158220000000, 0.000000000000000, -0.393246100000000 ] - [ 0.000000000000000, -3.054888810000000, 0.000000000000000 ] - [ -0.448371110000000, 0.000000000000000, -2.211138100000000 ]- # 6 (Se) - [ -2.199158220000000, 0.000000000000000, -0.393246100000000 ] - [ 0.000000000000000, -3.054888810000000, 0.000000000000000 ] - [ -0.448371110000000, 0.000000000000000, -2.211138100000000 ]- # 7 (Se) - [ -2.604568940000000, 0.000000000000000, 0.505872260000000 ] - [ 0.000000000000000, -2.197300490000000, 0.000000000000000 ] - [ 0.297215550000000, 0.000000000000000, -2.638664340000000 ]- # 8 (Se) - 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