# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4bd61048-6f5f-4f24-91b8-4177cf772adb/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 RbSnI3 / Pnma (62) / materials id 29405](https://mdr.nims.go.jp/datasets/769f629d-4700-4267-9ad1-5d27f3050e7a) ## 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: - [ 10.237318699999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.652927249999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.123864850000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.579081810000000, 0.250000000000000, 0.827394690000000 ] mass: 85.467800 - symbol: Rb # 2 coordinates: [ 0.079081810000000, 0.250000000000000, 0.672605310000000 ] mass: 85.467800 - symbol: Rb # 3 coordinates: [ 0.420918190000000, 0.750000000000000, 0.172605310000000 ] mass: 85.467800 - symbol: Rb # 4 coordinates: [ 0.920918190000000, 0.750000000000000, 0.327394690000000 ] mass: 85.467800 - symbol: Sn # 5 coordinates: [ 0.161379470000000, 0.750000000000000, 0.940329940000000 ] mass: 118.710000 - symbol: Sn # 6 coordinates: [ 0.338620530000000, 0.250000000000000, 0.440329940000000 ] mass: 118.710000 - symbol: Sn # 7 coordinates: [ 0.838620530000000, 0.250000000000000, 0.059670060000000 ] mass: 118.710000 - symbol: Sn # 8 coordinates: [ 0.661379470000000, 0.750000000000000, 0.559670060000000 ] mass: 118.710000 - symbol: I # 9 coordinates: [ 0.701797560000000, 0.250000000000000, 0.215227180000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.471012790000000, 0.250000000000000, 0.616153150000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.528987210000000, 0.750000000000000, 0.383846850000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.971012790000000, 0.250000000000000, 0.883846850000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.158043520000000, 0.750000000000000, 0.503625930000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.841956480000000, 0.250000000000000, 0.496374070000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.658043520000000, 0.750000000000000, 0.996374070000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.341956480000000, 0.250000000000000, 0.003625930000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.298202440000000, 0.750000000000000, 0.784772820000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.201797560000000, 0.250000000000000, 0.284772820000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.798202440000000, 0.750000000000000, 0.715227180000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.028987210000000, 0.750000000000000, 0.116153150000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.097681827566822, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.214918468798325, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.058398031563535 ] # c*unit_cell: lattice: - [ 10.237318699999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.652927250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.123864850000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.579081810000000, 0.250000000000000, 0.827394690000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.079081810000000, 0.250000000000000, 0.672605310000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.420918190000000, 0.750000000000000, 0.172605310000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 4 coordinates: [ 0.920918190000000, 0.750000000000000, 0.327394690000000 ] mass: 85.467800 reduced_to: 4 - symbol: Sn # 5 coordinates: [ 0.161379470000000, 0.750000000000000, 0.940329940000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 6 coordinates: [ 0.338620530000000, 0.250000000000000, 0.440329940000000 ] mass: 118.710000 reduced_to: 6 - symbol: Sn # 7 coordinates: [ 0.838620530000000, 0.250000000000000, 0.059670060000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 8 coordinates: [ 0.661379470000000, 0.750000000000000, 0.559670060000000 ] mass: 118.710000 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.701797560000000, 0.250000000000000, 0.215227180000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.471012790000000, 0.250000000000000, 0.616153150000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.528987210000000, 0.750000000000000, 0.383846850000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.971012790000000, 0.250000000000000, 0.883846850000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.158043520000000, 0.750000000000000, 0.503625930000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.841956480000000, 0.250000000000000, 0.496374070000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.658043520000000, 0.750000000000000, 0.996374070000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.341956480000000, 0.250000000000000, 0.003625930000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.298202440000000, 0.750000000000000, 0.784772820000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.201797560000000, 0.250000000000000, 0.284772820000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.798202440000000, 0.750000000000000, 0.715227180000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.028987210000000, 0.750000000000000, 0.116153150000000 ] mass: 126.904470 reduced_to: 20supercell: lattice: - [ 20.474637399999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.958781750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.123864850000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.289540905000000, 0.083333333333333, 0.827394690000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.789540905000000, 0.083333333333333, 0.827394690000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 3 coordinates: [ 0.289540905000000, 0.416666666666667, 0.827394690000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.789540905000000, 0.416666666666667, 0.827394690000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 5 coordinates: [ 0.289540905000000, 0.750000000000000, 0.827394690000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 6 coordinates: [ 0.789540905000000, 0.750000000000000, 0.827394690000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 7 coordinates: [ 0.039540905000000, 0.083333333333333, 0.672605310000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 8 coordinates: [ 0.539540905000000, 0.083333333333333, 0.672605310000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 9 coordinates: [ 0.039540905000000, 0.416666666666667, 0.672605310000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 10 coordinates: [ 0.539540905000000, 0.416666666666667, 0.672605310000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 11 coordinates: [ 0.039540905000000, 0.750000000000000, 0.672605310000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 12 coordinates: [ 0.539540905000000, 0.750000000000000, 0.672605310000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 13 coordinates: [ 0.210459095000000, 0.250000000000000, 0.172605310000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 14 coordinates: [ 0.710459095000000, 0.250000000000000, 0.172605310000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 15 coordinates: [ 0.210459095000000, 0.583333333333333, 0.172605310000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 16 coordinates: [ 0.710459095000000, 0.583333333333333, 0.172605310000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 17 coordinates: [ 0.210459095000000, 0.916666666666667, 0.172605310000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 18 coordinates: [ 0.710459095000000, 0.916666666666667, 0.172605310000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 19 coordinates: [ 0.460459095000000, 0.250000000000000, 0.327394690000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 20 coordinates: [ 0.960459095000000, 0.250000000000000, 0.327394690000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 21 coordinates: [ 0.460459095000000, 0.583333333333333, 0.327394690000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 22 coordinates: [ 0.960459095000000, 0.583333333333333, 0.327394690000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 23 coordinates: [ 0.460459095000000, 0.916666666666667, 0.327394690000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 24 coordinates: [ 0.960459095000000, 0.916666666666667, 0.327394690000000 ] mass: 85.467800 reduced_to: 19 - symbol: Sn # 25 coordinates: [ 0.080689735000000, 0.250000000000000, 0.940329940000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 26 coordinates: [ 0.580689735000000, 0.250000000000000, 0.940329940000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 27 coordinates: [ 0.080689735000000, 0.583333333333333, 0.940329940000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 28 coordinates: [ 0.580689735000000, 0.583333333333333, 0.940329940000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 29 coordinates: [ 0.080689735000000, 0.916666666666667, 0.940329940000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 30 coordinates: [ 0.580689735000000, 0.916666666666667, 0.940329940000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 31 coordinates: [ 0.169310265000000, 0.083333333333333, 0.440329940000000 ] mass: 118.710000 reduced_to: 31 - symbol: Sn # 32 coordinates: [ 0.669310265000000, 0.083333333333333, 0.440329940000000 ] mass: 118.710000 reduced_to: 31 - symbol: Sn # 33 coordinates: [ 0.169310265000000, 0.416666666666667, 0.440329940000000 ] mass: 118.710000 reduced_to: 31 - symbol: Sn # 34 coordinates: [ 0.669310265000000, 0.416666666666667, 0.440329940000000 ] mass: 118.710000 reduced_to: 31 - symbol: Sn # 35 coordinates: [ 0.169310265000000, 0.750000000000000, 0.440329940000000 ] mass: 118.710000 reduced_to: 31 - symbol: Sn # 36 coordinates: [ 0.669310265000000, 0.750000000000000, 0.440329940000000 ] mass: 118.710000 reduced_to: 31 - symbol: Sn # 37 coordinates: [ 0.419310265000000, 0.083333333333333, 0.059670060000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 38 coordinates: [ 0.919310265000000, 0.083333333333333, 0.059670060000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 39 coordinates: [ 0.419310265000000, 0.416666666666667, 0.059670060000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 40 coordinates: [ 0.919310265000000, 0.416666666666667, 0.059670060000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 41 coordinates: [ 0.419310265000000, 0.750000000000000, 0.059670060000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 42 coordinates: [ 0.919310265000000, 0.750000000000000, 0.059670060000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 43 coordinates: [ 0.330689735000000, 0.250000000000000, 0.559670060000000 ] mass: 118.710000 reduced_to: 43 - symbol: Sn # 44 coordinates: [ 0.830689735000000, 0.250000000000000, 0.559670060000000 ] mass: 118.710000 reduced_to: 43 - symbol: Sn # 45 coordinates: [ 0.330689735000000, 0.583333333333333, 0.559670060000000 ] mass: 118.710000 reduced_to: 43 - symbol: Sn # 46 coordinates: [ 0.830689735000000, 0.583333333333333, 0.559670060000000 ] mass: 118.710000 reduced_to: 43 - symbol: Sn # 47 coordinates: [ 0.330689735000000, 0.916666666666667, 0.559670060000000 ] mass: 118.710000 reduced_to: 43 - symbol: Sn # 48 coordinates: [ 0.830689735000000, 0.916666666666667, 0.559670060000000 ] mass: 118.710000 reduced_to: 43 - symbol: I # 49 coordinates: [ 0.350898780000000, 0.083333333333333, 0.215227180000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.850898780000000, 0.083333333333333, 0.215227180000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.350898780000000, 0.416666666666667, 0.215227180000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.850898780000000, 0.416666666666667, 0.215227180000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.350898780000000, 0.750000000000000, 0.215227180000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 54 coordinates: [ 0.850898780000000, 0.750000000000000, 0.215227180000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 55 coordinates: [ 0.235506395000000, 0.083333333333333, 0.616153150000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 56 coordinates: [ 0.735506395000000, 0.083333333333333, 0.616153150000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 57 coordinates: [ 0.235506395000000, 0.416666666666667, 0.616153150000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 58 coordinates: [ 0.735506395000000, 0.416666666666667, 0.616153150000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 59 coordinates: [ 0.235506395000000, 0.750000000000000, 0.616153150000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 60 coordinates: [ 0.735506395000000, 0.750000000000000, 0.616153150000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 61 coordinates: [ 0.264493605000000, 0.250000000000000, 0.383846850000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.764493605000000, 0.250000000000000, 0.383846850000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.264493605000000, 0.583333333333333, 0.383846850000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.764493605000000, 0.583333333333333, 0.383846850000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.264493605000000, 0.916666666666667, 0.383846850000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 66 coordinates: [ 0.764493605000000, 0.916666666666667, 0.383846850000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 67 coordinates: [ 0.485506395000000, 0.083333333333333, 0.883846850000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 68 coordinates: [ 0.985506395000000, 0.083333333333333, 0.883846850000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 69 coordinates: [ 0.485506395000000, 0.416666666666667, 0.883846850000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 70 coordinates: [ 0.985506395000000, 0.416666666666667, 0.883846850000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 71 coordinates: [ 0.485506395000000, 0.750000000000000, 0.883846850000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 72 coordinates: [ 0.985506395000000, 0.750000000000000, 0.883846850000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 73 coordinates: [ 0.079021760000000, 0.250000000000000, 0.503625930000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.579021760000000, 0.250000000000000, 0.503625930000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.079021760000000, 0.583333333333333, 0.503625930000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.579021760000000, 0.583333333333333, 0.503625930000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.079021760000000, 0.916666666666667, 0.503625930000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 78 coordinates: [ 0.579021760000000, 0.916666666666667, 0.503625930000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 79 coordinates: [ 0.420978240000000, 0.083333333333333, 0.496374070000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 80 coordinates: [ 0.920978240000000, 0.083333333333333, 0.496374070000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 81 coordinates: [ 0.420978240000000, 0.416666666666667, 0.496374070000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 82 coordinates: [ 0.920978240000000, 0.416666666666667, 0.496374070000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 83 coordinates: [ 0.420978240000000, 0.750000000000000, 0.496374070000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 84 coordinates: [ 0.920978240000000, 0.750000000000000, 0.496374070000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 85 coordinates: [ 0.329021760000000, 0.250000000000000, 0.996374070000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 86 coordinates: [ 0.829021760000000, 0.250000000000000, 0.996374070000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 87 coordinates: [ 0.329021760000000, 0.583333333333333, 0.996374070000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 88 coordinates: [ 0.829021760000000, 0.583333333333333, 0.996374070000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 89 coordinates: [ 0.329021760000000, 0.916666666666667, 0.996374070000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 90 coordinates: [ 0.829021760000000, 0.916666666666667, 0.996374070000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 91 coordinates: [ 0.170978240000000, 0.083333333333333, 0.003625930000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 92 coordinates: [ 0.670978240000000, 0.083333333333333, 0.003625930000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 93 coordinates: [ 0.170978240000000, 0.416666666666667, 0.003625930000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 94 coordinates: [ 0.670978240000000, 0.416666666666667, 0.003625930000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 95 coordinates: [ 0.170978240000000, 0.750000000000000, 0.003625930000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 96 coordinates: [ 0.670978240000000, 0.750000000000000, 0.003625930000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 97 coordinates: [ 0.149101220000000, 0.250000000000000, 0.784772820000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 98 coordinates: [ 0.649101220000000, 0.250000000000000, 0.784772820000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 99 coordinates: [ 0.149101220000000, 0.583333333333333, 0.784772820000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 100 coordinates: [ 0.649101220000000, 0.583333333333333, 0.784772820000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 101 coordinates: [ 0.149101220000000, 0.916666666666667, 0.784772820000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 102 coordinates: [ 0.649101220000000, 0.916666666666667, 0.784772820000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 103 coordinates: [ 0.100898780000000, 0.083333333333333, 0.284772820000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 104 coordinates: [ 0.600898780000000, 0.083333333333333, 0.284772820000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 105 coordinates: [ 0.100898780000000, 0.416666666666667, 0.284772820000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 106 coordinates: [ 0.600898780000000, 0.416666666666667, 0.284772820000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 107 coordinates: [ 0.100898780000000, 0.750000000000000, 0.284772820000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 108 coordinates: [ 0.600898780000000, 0.750000000000000, 0.284772820000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 109 coordinates: [ 0.399101220000000, 0.250000000000000, 0.715227180000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 110 coordinates: [ 0.899101220000000, 0.250000000000000, 0.715227180000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 111 coordinates: [ 0.399101220000000, 0.583333333333333, 0.715227180000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 112 coordinates: [ 0.899101220000000, 0.583333333333333, 0.715227180000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 113 coordinates: [ 0.399101220000000, 0.916666666666667, 0.715227180000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 114 coordinates: [ 0.899101220000000, 0.916666666666667, 0.715227180000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 115 coordinates: [ 0.014493605000000, 0.250000000000000, 0.116153150000000 ] mass: 126.904470 reduced_to: 115 - symbol: I # 116 coordinates: [ 0.514493605000000, 0.250000000000000, 0.116153150000000 ] mass: 126.904470 reduced_to: 115 - symbol: I # 117 coordinates: [ 0.014493605000000, 0.583333333333333, 0.116153150000000 ] mass: 126.904470 reduced_to: 115 - symbol: I # 118 coordinates: [ 0.514493605000000, 0.583333333333333, 0.116153150000000 ] mass: 126.904470 reduced_to: 115 - symbol: I # 119 coordinates: [ 0.014493605000000, 0.916666666666667, 0.116153150000000 ] mass: 126.904470 reduced_to: 115 - symbol: I # 120 coordinates: [ 0.514493605000000, 0.916666666666667, 0.116153150000000 ] mass: 126.904470 reduced_to: 115born_effective_charge:- # 1 (Rb) - [ 1.489310790000000, 0.000000000000000, 0.131018740000000 ] - [ 0.000000000000000, 1.160166840000000, 0.000000000000000 ] - [ -0.144848450000000, 0.000000000000000, 1.595659970000000 ]- # 2 (Rb) - [ 1.489310790000000, 0.000000000000000, -0.131018740000000 ] - [ 0.000000000000000, 1.160166840000000, 0.000000000000000 ] - [ 0.144848450000000, 0.000000000000000, 1.595659970000000 ]- # 3 (Rb) - [ 1.489310790000000, 0.000000000000000, 0.131018740000000 ] - [ 0.000000000000000, 1.160166840000000, 0.000000000000000 ] - 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