# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2d525938-a8d6-45b1-ad68-c78f894ce1b2/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 RbPbI3 / Pnma (62) / materials id 23517](https://mdr.nims.go.jp/datasets/3e1417d2-21f0-47c5-8f61-18f429f5c123) ## 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, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.246385670000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.726196350000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.244658240000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.420270140000000, 0.250000000000000, 0.825847220000000 ] mass: 85.467800 - symbol: Rb # 2 coordinates: [ 0.579729860000000, 0.750000000000000, 0.174152780000000 ] mass: 85.467800 - symbol: Rb # 3 coordinates: [ 0.920270140000000, 0.250000000000000, 0.674152780000000 ] mass: 85.467800 - symbol: Rb # 4 coordinates: [ 0.079729860000000, 0.750000000000000, 0.325847220000000 ] mass: 85.467800 - symbol: I # 5 coordinates: [ 0.970572920000000, 0.750000000000000, 0.114998300000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.470572920000000, 0.750000000000000, 0.385001700000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.529427080000000, 0.250000000000000, 0.614998300000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.802615720000000, 0.250000000000000, 0.281949730000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.302615720000000, 0.250000000000000, 0.218050270000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.697384280000000, 0.750000000000000, 0.781949730000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.344395570000000, 0.750000000000000, 0.993332300000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.197384280000000, 0.750000000000000, 0.718050270000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.155604430000000, 0.250000000000000, 0.493332300000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.655604430000000, 0.250000000000000, 0.006667700000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.844395570000000, 0.750000000000000, 0.506667700000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.029427080000000, 0.250000000000000, 0.885001700000000 ] mass: 126.904470 - symbol: Pb # 17 coordinates: [ 0.164690040000000, 0.250000000000000, 0.059507170000000 ] mass: 207.200000 - symbol: Pb # 18 coordinates: [ 0.335309960000000, 0.750000000000000, 0.559507170000000 ] mass: 207.200000 - symbol: Pb # 19 coordinates: [ 0.664690040000000, 0.250000000000000, 0.440492830000000 ] mass: 207.200000 - symbol: Pb # 20 coordinates: [ 0.835309960000000, 0.750000000000000, 0.940492830000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.097595389457949, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.211586638798873, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.057988971777964 ] # c*unit_cell: lattice: - [ 10.246385670000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.726196350000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.244658240000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.420270140000000, 0.250000000000000, 0.825847220000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.579729860000000, 0.750000000000000, 0.174152780000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.920270140000000, 0.250000000000000, 0.674152780000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 4 coordinates: [ 0.079729860000000, 0.750000000000000, 0.325847220000000 ] mass: 85.467800 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.970572920000000, 0.750000000000000, 0.114998300000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.470572920000000, 0.750000000000000, 0.385001700000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.529427080000000, 0.250000000000000, 0.614998300000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.802615720000000, 0.250000000000000, 0.281949730000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.302615720000000, 0.250000000000000, 0.218050270000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.697384280000000, 0.750000000000000, 0.781949730000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.344395570000000, 0.750000000000000, 0.993332300000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.197384280000000, 0.750000000000000, 0.718050270000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.155604430000000, 0.250000000000000, 0.493332300000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.655604430000000, 0.250000000000000, 0.006667700000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.844395570000000, 0.750000000000000, 0.506667700000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.029427080000000, 0.250000000000000, 0.885001700000000 ] mass: 126.904470 reduced_to: 16 - symbol: Pb # 17 coordinates: [ 0.164690040000000, 0.250000000000000, 0.059507170000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.335309960000000, 0.750000000000000, 0.559507170000000 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 19 coordinates: [ 0.664690040000000, 0.250000000000000, 0.440492830000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.835309960000000, 0.750000000000000, 0.940492830000000 ] mass: 207.200000 reduced_to: 20supercell: lattice: - [ 20.492771340000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.178589050000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.244658240000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.210135070000000, 0.083333333333333, 0.825847220000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.710135070000000, 0.083333333333333, 0.825847220000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 3 coordinates: [ 0.210135070000000, 0.416666666666667, 0.825847220000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.710135070000000, 0.416666666666667, 0.825847220000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 5 coordinates: [ 0.210135070000000, 0.750000000000000, 0.825847220000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 6 coordinates: [ 0.710135070000000, 0.750000000000000, 0.825847220000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 7 coordinates: [ 0.289864930000000, 0.250000000000000, 0.174152780000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 8 coordinates: [ 0.789864930000000, 0.250000000000000, 0.174152780000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 9 coordinates: [ 0.289864930000000, 0.583333333333333, 0.174152780000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 10 coordinates: [ 0.789864930000000, 0.583333333333333, 0.174152780000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 11 coordinates: [ 0.289864930000000, 0.916666666666667, 0.174152780000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 12 coordinates: [ 0.789864930000000, 0.916666666666667, 0.174152780000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 13 coordinates: [ 0.460135070000000, 0.083333333333333, 0.674152780000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 14 coordinates: [ 0.960135070000000, 0.083333333333333, 0.674152780000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 15 coordinates: [ 0.460135070000000, 0.416666666666667, 0.674152780000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 16 coordinates: [ 0.960135070000000, 0.416666666666667, 0.674152780000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 17 coordinates: [ 0.460135070000000, 0.750000000000000, 0.674152780000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 18 coordinates: [ 0.960135070000000, 0.750000000000000, 0.674152780000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 19 coordinates: [ 0.039864930000000, 0.250000000000000, 0.325847220000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 20 coordinates: [ 0.539864930000000, 0.250000000000000, 0.325847220000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 21 coordinates: [ 0.039864930000000, 0.583333333333333, 0.325847220000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 22 coordinates: [ 0.539864930000000, 0.583333333333333, 0.325847220000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 23 coordinates: [ 0.039864930000000, 0.916666666666667, 0.325847220000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 24 coordinates: [ 0.539864930000000, 0.916666666666667, 0.325847220000000 ] mass: 85.467800 reduced_to: 19 - symbol: I # 25 coordinates: [ 0.485286460000000, 0.250000000000000, 0.114998300000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.985286460000000, 0.250000000000000, 0.114998300000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 27 coordinates: [ 0.485286460000000, 0.583333333333333, 0.114998300000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 28 coordinates: [ 0.985286460000000, 0.583333333333333, 0.114998300000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 29 coordinates: [ 0.485286460000000, 0.916666666666667, 0.114998300000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 30 coordinates: [ 0.985286460000000, 0.916666666666667, 0.114998300000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 31 coordinates: [ 0.235286460000000, 0.250000000000000, 0.385001700000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.735286460000000, 0.250000000000000, 0.385001700000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 33 coordinates: [ 0.235286460000000, 0.583333333333333, 0.385001700000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 34 coordinates: [ 0.735286460000000, 0.583333333333333, 0.385001700000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 35 coordinates: [ 0.235286460000000, 0.916666666666667, 0.385001700000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 36 coordinates: [ 0.735286460000000, 0.916666666666667, 0.385001700000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 37 coordinates: [ 0.264713540000000, 0.083333333333333, 0.614998300000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.764713540000000, 0.083333333333333, 0.614998300000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.264713540000000, 0.416666666666667, 0.614998300000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.764713540000000, 0.416666666666667, 0.614998300000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.264713540000000, 0.750000000000000, 0.614998300000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 42 coordinates: [ 0.764713540000000, 0.750000000000000, 0.614998300000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 43 coordinates: [ 0.401307860000000, 0.083333333333333, 0.281949730000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 44 coordinates: [ 0.901307860000000, 0.083333333333333, 0.281949730000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 45 coordinates: [ 0.401307860000000, 0.416666666666667, 0.281949730000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 46 coordinates: [ 0.901307860000000, 0.416666666666667, 0.281949730000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 47 coordinates: [ 0.401307860000000, 0.750000000000000, 0.281949730000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 48 coordinates: [ 0.901307860000000, 0.750000000000000, 0.281949730000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 49 coordinates: [ 0.151307860000000, 0.083333333333333, 0.218050270000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.651307860000000, 0.083333333333333, 0.218050270000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.151307860000000, 0.416666666666667, 0.218050270000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.651307860000000, 0.416666666666667, 0.218050270000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.151307860000000, 0.750000000000000, 0.218050270000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 54 coordinates: [ 0.651307860000000, 0.750000000000000, 0.218050270000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 55 coordinates: [ 0.348692140000000, 0.250000000000000, 0.781949730000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 56 coordinates: [ 0.848692140000000, 0.250000000000000, 0.781949730000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 57 coordinates: [ 0.348692140000000, 0.583333333333333, 0.781949730000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 58 coordinates: [ 0.848692140000000, 0.583333333333333, 0.781949730000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 59 coordinates: [ 0.348692140000000, 0.916666666666667, 0.781949730000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 60 coordinates: [ 0.848692140000000, 0.916666666666667, 0.781949730000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 61 coordinates: [ 0.172197785000000, 0.250000000000000, 0.993332300000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.672197785000000, 0.250000000000000, 0.993332300000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.172197785000000, 0.583333333333333, 0.993332300000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.672197785000000, 0.583333333333333, 0.993332300000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.172197785000000, 0.916666666666667, 0.993332300000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 66 coordinates: [ 0.672197785000000, 0.916666666666667, 0.993332300000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 67 coordinates: [ 0.098692140000000, 0.250000000000000, 0.718050270000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 68 coordinates: [ 0.598692140000000, 0.250000000000000, 0.718050270000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 69 coordinates: [ 0.098692140000000, 0.583333333333333, 0.718050270000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 70 coordinates: [ 0.598692140000000, 0.583333333333333, 0.718050270000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 71 coordinates: [ 0.098692140000000, 0.916666666666667, 0.718050270000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 72 coordinates: [ 0.598692140000000, 0.916666666666667, 0.718050270000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 73 coordinates: [ 0.077802215000000, 0.083333333333333, 0.493332300000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.577802215000000, 0.083333333333333, 0.493332300000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.077802215000000, 0.416666666666667, 0.493332300000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.577802215000000, 0.416666666666667, 0.493332300000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.077802215000000, 0.750000000000000, 0.493332300000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 78 coordinates: [ 0.577802215000000, 0.750000000000000, 0.493332300000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 79 coordinates: [ 0.327802215000000, 0.083333333333333, 0.006667700000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 80 coordinates: [ 0.827802215000000, 0.083333333333333, 0.006667700000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 81 coordinates: [ 0.327802215000000, 0.416666666666667, 0.006667700000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 82 coordinates: [ 0.827802215000000, 0.416666666666667, 0.006667700000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 83 coordinates: [ 0.327802215000000, 0.750000000000000, 0.006667700000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 84 coordinates: [ 0.827802215000000, 0.750000000000000, 0.006667700000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 85 coordinates: [ 0.422197785000000, 0.250000000000000, 0.506667700000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 86 coordinates: [ 0.922197785000000, 0.250000000000000, 0.506667700000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 87 coordinates: [ 0.422197785000000, 0.583333333333333, 0.506667700000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 88 coordinates: [ 0.922197785000000, 0.583333333333333, 0.506667700000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 89 coordinates: [ 0.422197785000000, 0.916666666666667, 0.506667700000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 90 coordinates: [ 0.922197785000000, 0.916666666666667, 0.506667700000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 91 coordinates: [ 0.014713540000000, 0.083333333333333, 0.885001700000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 92 coordinates: [ 0.514713540000000, 0.083333333333333, 0.885001700000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 93 coordinates: [ 0.014713540000000, 0.416666666666667, 0.885001700000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 94 coordinates: [ 0.514713540000000, 0.416666666666667, 0.885001700000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 95 coordinates: [ 0.014713540000000, 0.750000000000000, 0.885001700000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 96 coordinates: [ 0.514713540000000, 0.750000000000000, 0.885001700000000 ] mass: 126.904470 reduced_to: 91 - symbol: Pb # 97 coordinates: [ 0.082345020000000, 0.083333333333333, 0.059507170000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 98 coordinates: [ 0.582345020000000, 0.083333333333333, 0.059507170000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 99 coordinates: [ 0.082345020000000, 0.416666666666667, 0.059507170000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 100 coordinates: [ 0.582345020000000, 0.416666666666667, 0.059507170000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 101 coordinates: [ 0.082345020000000, 0.750000000000000, 0.059507170000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 102 coordinates: [ 0.582345020000000, 0.750000000000000, 0.059507170000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 103 coordinates: [ 0.167654980000000, 0.250000000000000, 0.559507170000000 ] mass: 207.200000 reduced_to: 103 - symbol: Pb # 104 coordinates: [ 0.667654980000000, 0.250000000000000, 0.559507170000000 ] mass: 207.200000 reduced_to: 103 - symbol: Pb # 105 coordinates: [ 0.167654980000000, 0.583333333333333, 0.559507170000000 ] mass: 207.200000 reduced_to: 103 - symbol: Pb # 106 coordinates: [ 0.667654980000000, 0.583333333333333, 0.559507170000000 ] mass: 207.200000 reduced_to: 103 - symbol: Pb # 107 coordinates: [ 0.167654980000000, 0.916666666666667, 0.559507170000000 ] mass: 207.200000 reduced_to: 103 - symbol: Pb # 108 coordinates: [ 0.667654980000000, 0.916666666666667, 0.559507170000000 ] mass: 207.200000 reduced_to: 103 - symbol: Pb # 109 coordinates: [ 0.332345020000000, 0.083333333333333, 0.440492830000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 110 coordinates: [ 0.832345020000000, 0.083333333333333, 0.440492830000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 111 coordinates: [ 0.332345020000000, 0.416666666666667, 0.440492830000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 112 coordinates: [ 0.832345020000000, 0.416666666666667, 0.440492830000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 113 coordinates: [ 0.332345020000000, 0.750000000000000, 0.440492830000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 114 coordinates: [ 0.832345020000000, 0.750000000000000, 0.440492830000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 115 coordinates: [ 0.417654980000000, 0.250000000000000, 0.940492830000000 ] mass: 207.200000 reduced_to: 115 - symbol: Pb # 116 coordinates: [ 0.917654980000000, 0.250000000000000, 0.940492830000000 ] mass: 207.200000 reduced_to: 115 - symbol: Pb # 117 coordinates: [ 0.417654980000000, 0.583333333333333, 0.940492830000000 ] mass: 207.200000 reduced_to: 115 - symbol: Pb # 118 coordinates: [ 0.917654980000000, 0.583333333333333, 0.940492830000000 ] mass: 207.200000 reduced_to: 115 - symbol: Pb # 119 coordinates: [ 0.417654980000000, 0.916666666666667, 0.940492830000000 ] mass: 207.200000 reduced_to: 115 - symbol: Pb # 120 coordinates: [ 0.917654980000000, 0.916666666666667, 0.940492830000000 ] mass: 207.200000 reduced_to: 115born_effective_charge:- # 1 (Rb) - [ 1.462126580000000, 0.000000000000000, -0.125501860000000 ] - [ 0.000000000000000, 1.182019260000000, 0.000000000000000 ] - [ 0.120302020000000, 0.000000000000000, 1.555714460000000 ]- # 2 (Rb) - [ 1.462126580000000, 0.000000000000000, -0.125501860000000 ] - [ 0.000000000000000, 1.182019260000000, 0.000000000000000 ] - [ 0.120302020000000, 0.000000000000000, 1.555714460000000 ]- # 3 (Rb) - [ 1.462126580000000, 0.000000000000000, 0.125501860000000 ] - [ 0.000000000000000, 1.182019260000000, 0.000000000000000 ] - [ -0.120302020000000, 0.000000000000000, 1.555714460000000 ]- # 4 (Rb) - [ 1.462126580000000, 0.000000000000000, 0.125501860000000 ] - [ 0.000000000000000, 1.182019260000000, 0.000000000000000 ] - [ -0.120302020000000, 0.000000000000000, 1.555714460000000 ]- # 5 (I) - [ -1.562090610000000, 0.000000000000000, -0.224722410000000 ] - [ 0.000000000000000, -2.089343840000000, 0.000000000000000 ] - [ -0.200328510000000, 0.000000000000000, -1.487758640000000 ]- # 6 (I) - [ -1.562090610000000, 0.000000000000000, 0.224722410000000 ] - [ 0.000000000000000, -2.089343840000000, 0.000000000000000 ] - [ 0.200328510000000, 0.000000000000000, -1.487758640000000 ]- # 7 (I) - [ -1.562090610000000, 0.000000000000000, 0.224722410000000 ] - [ 0.000000000000000, -2.089343840000000, 0.000000000000000 ] - [ 0.200328510000000, 0.000000000000000, -1.487758640000000 ]- # 8 (I) - [ -1.270527400000000, 0.000000000000000, 0.631354560000000 ] - 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