# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1b123adb-182b-4cea-acc8-396f7146ee83/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 TbCsZnSe3 / Cmcm (63) / materials id 573710](https://mdr.nims.go.jp/datasets/f4e28a97-24ef-4c28-94e2-4334a1bdf430) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.056490455000000, -7.896986450000000, 0.000000000000000 ] # a - [ 2.056490455000000, 7.896986450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.837646910000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 158.925350 - symbol: Cs # 3 coordinates: [ 0.743577680000000, 0.256422320000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.256422320000000, 0.743577680000000, 0.250000000000000 ] mass: 132.905452 - symbol: Zn # 5 coordinates: [ 0.462751390000000, 0.537248610000000, 0.750000000000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.537248610000000, 0.462751390000000, 0.250000000000000 ] mass: 65.380000 - symbol: Se # 7 coordinates: [ 0.618591080000000, 0.381408920000000, 0.439967360000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.057396160000000, 0.942603840000000, 0.750000000000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.381408920000000, 0.618591080000000, 0.560032640000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.942603840000000, 0.057396160000000, 0.250000000000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.618591080000000, 0.381408920000000, 0.060032640000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.381408920000000, 0.618591080000000, 0.939967360000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.243132662631298, -0.063315291619881, 0.000000000000000 ] # a* - [ 0.243132662631298, 0.063315291619881, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.092270952200638 ] # c*unit_cell: lattice: - [ 4.112980910000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.793972900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.837646910000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.256422320000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.500000000000000, 0.243577680000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.500000000000000, 0.756422320000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.000000000000000, 0.743577680000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 6 - symbol: Zn # 9 coordinates: [ 0.500000000000000, 0.037248610000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.000000000000000, 0.462751390000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.000000000000000, 0.537248610000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 12 coordinates: [ 0.500000000000000, 0.962751390000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 10 - symbol: Se # 13 coordinates: [ 0.000000000000000, 0.381408920000000, 0.439967360000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.500000000000000, 0.442603840000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.500000000000000, 0.118591080000000, 0.560032640000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.000000000000000, 0.057396160000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.000000000000000, 0.381408920000000, 0.060032640000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.500000000000000, 0.118591080000000, 0.939967360000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.500000000000000, 0.881408920000000, 0.439967360000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 20 coordinates: [ 0.000000000000000, 0.942603840000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 21 coordinates: [ 0.000000000000000, 0.618591080000000, 0.560032640000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 22 coordinates: [ 0.500000000000000, 0.557396160000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 23 coordinates: [ 0.500000000000000, 0.881408920000000, 0.060032640000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 24 coordinates: [ 0.000000000000000, 0.618591080000000, 0.939967360000000 ] mass: 78.960000 reduced_to: 18supercell: lattice: - [ 12.338942729999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.793972900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.675293820000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 5 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 6 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 8 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 9 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 13 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 15 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 16 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 18 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 19 coordinates: [ 0.166666666666667, 0.500000000000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 21 coordinates: [ 0.833333333333333, 0.500000000000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 22 coordinates: [ 0.166666666666667, 0.500000000000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 24 coordinates: [ 0.833333333333333, 0.500000000000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Cs # 25 coordinates: [ 0.000000000000000, 0.256422320000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.333333333333333, 0.256422320000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 27 coordinates: [ 0.666666666666667, 0.256422320000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 28 coordinates: [ 0.000000000000000, 0.256422320000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.333333333333333, 0.256422320000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 30 coordinates: [ 0.666666666666667, 0.256422320000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 31 coordinates: [ 0.166666666666667, 0.243577680000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 32 coordinates: [ 0.500000000000000, 0.243577680000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 33 coordinates: [ 0.833333333333333, 0.243577680000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 34 coordinates: [ 0.166666666666667, 0.243577680000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 35 coordinates: [ 0.500000000000000, 0.243577680000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 36 coordinates: [ 0.833333333333333, 0.243577680000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 37 coordinates: [ 0.166666666666667, 0.756422320000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 38 coordinates: [ 0.500000000000000, 0.756422320000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 39 coordinates: [ 0.833333333333333, 0.756422320000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 40 coordinates: [ 0.166666666666667, 0.756422320000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 41 coordinates: [ 0.500000000000000, 0.756422320000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 42 coordinates: [ 0.833333333333333, 0.756422320000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 43 coordinates: [ 0.000000000000000, 0.743577680000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 44 coordinates: [ 0.333333333333333, 0.743577680000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 45 coordinates: [ 0.666666666666667, 0.743577680000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 46 coordinates: [ 0.000000000000000, 0.743577680000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 47 coordinates: [ 0.333333333333333, 0.743577680000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 48 coordinates: [ 0.666666666666667, 0.743577680000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Zn # 49 coordinates: [ 0.166666666666667, 0.037248610000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 50 coordinates: [ 0.500000000000000, 0.037248610000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 51 coordinates: [ 0.833333333333333, 0.037248610000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 52 coordinates: [ 0.166666666666667, 0.037248610000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 53 coordinates: [ 0.500000000000000, 0.037248610000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 54 coordinates: [ 0.833333333333333, 0.037248610000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 55 coordinates: [ 0.000000000000000, 0.462751390000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 56 coordinates: [ 0.333333333333333, 0.462751390000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 57 coordinates: [ 0.666666666666667, 0.462751390000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 58 coordinates: [ 0.000000000000000, 0.462751390000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 59 coordinates: [ 0.333333333333333, 0.462751390000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 60 coordinates: [ 0.666666666666667, 0.462751390000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 61 coordinates: [ 0.000000000000000, 0.537248610000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 62 coordinates: [ 0.333333333333333, 0.537248610000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 63 coordinates: [ 0.666666666666667, 0.537248610000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 64 coordinates: [ 0.000000000000000, 0.537248610000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 65 coordinates: [ 0.333333333333333, 0.537248610000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 66 coordinates: [ 0.666666666666667, 0.537248610000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 67 coordinates: [ 0.166666666666667, 0.962751390000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 68 coordinates: [ 0.500000000000000, 0.962751390000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 69 coordinates: [ 0.833333333333333, 0.962751390000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 70 coordinates: [ 0.166666666666667, 0.962751390000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 71 coordinates: [ 0.500000000000000, 0.962751390000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 72 coordinates: [ 0.833333333333333, 0.962751390000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Se # 73 coordinates: [ 0.000000000000000, 0.381408920000000, 0.219983680000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.333333333333333, 0.381408920000000, 0.219983680000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.666666666666667, 0.381408920000000, 0.219983680000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.000000000000000, 0.381408920000000, 0.719983680000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.333333333333333, 0.381408920000000, 0.719983680000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.666666666666667, 0.381408920000000, 0.719983680000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.166666666666667, 0.442603840000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 80 coordinates: [ 0.500000000000000, 0.442603840000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 81 coordinates: [ 0.833333333333333, 0.442603840000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 82 coordinates: [ 0.166666666666667, 0.442603840000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 83 coordinates: [ 0.500000000000000, 0.442603840000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 84 coordinates: [ 0.833333333333333, 0.442603840000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 85 coordinates: [ 0.166666666666667, 0.118591080000000, 0.280016320000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.500000000000000, 0.118591080000000, 0.280016320000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.833333333333333, 0.118591080000000, 0.280016320000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.166666666666667, 0.118591080000000, 0.780016320000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 89 coordinates: [ 0.500000000000000, 0.118591080000000, 0.780016320000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 90 coordinates: [ 0.833333333333333, 0.118591080000000, 0.780016320000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 91 coordinates: [ 0.000000000000000, 0.057396160000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 92 coordinates: [ 0.333333333333333, 0.057396160000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 93 coordinates: [ 0.666666666666667, 0.057396160000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 94 coordinates: [ 0.000000000000000, 0.057396160000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 95 coordinates: [ 0.333333333333333, 0.057396160000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 96 coordinates: [ 0.666666666666667, 0.057396160000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 97 coordinates: [ 0.000000000000000, 0.381408920000000, 0.030016320000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.333333333333333, 0.381408920000000, 0.030016320000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.666666666666667, 0.381408920000000, 0.030016320000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.000000000000000, 0.381408920000000, 0.530016320000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.333333333333333, 0.381408920000000, 0.530016320000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 102 coordinates: [ 0.666666666666667, 0.381408920000000, 0.530016320000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 103 coordinates: [ 0.166666666666667, 0.118591080000000, 0.469983680000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 104 coordinates: [ 0.500000000000000, 0.118591080000000, 0.469983680000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 105 coordinates: [ 0.833333333333333, 0.118591080000000, 0.469983680000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 106 coordinates: [ 0.166666666666667, 0.118591080000000, 0.969983680000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 107 coordinates: [ 0.500000000000000, 0.118591080000000, 0.969983680000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 108 coordinates: [ 0.833333333333333, 0.118591080000000, 0.969983680000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 109 coordinates: [ 0.166666666666667, 0.881408920000000, 0.219983680000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 110 coordinates: [ 0.500000000000000, 0.881408920000000, 0.219983680000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 111 coordinates: [ 0.833333333333333, 0.881408920000000, 0.219983680000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 112 coordinates: [ 0.166666666666667, 0.881408920000000, 0.719983680000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 113 coordinates: [ 0.500000000000000, 0.881408920000000, 0.719983680000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 114 coordinates: [ 0.833333333333333, 0.881408920000000, 0.719983680000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 115 coordinates: [ 0.000000000000000, 0.942603840000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 116 coordinates: [ 0.333333333333333, 0.942603840000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 117 coordinates: [ 0.666666666666667, 0.942603840000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 118 coordinates: [ 0.000000000000000, 0.942603840000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 119 coordinates: [ 0.333333333333333, 0.942603840000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 120 coordinates: [ 0.666666666666667, 0.942603840000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 121 coordinates: [ 0.000000000000000, 0.618591080000000, 0.280016320000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 122 coordinates: [ 0.333333333333333, 0.618591080000000, 0.280016320000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 123 coordinates: [ 0.666666666666667, 0.618591080000000, 0.280016320000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 124 coordinates: [ 0.000000000000000, 0.618591080000000, 0.780016320000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 125 coordinates: [ 0.333333333333333, 0.618591080000000, 0.780016320000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 126 coordinates: [ 0.666666666666667, 0.618591080000000, 0.780016320000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 127 coordinates: [ 0.166666666666667, 0.557396160000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 128 coordinates: [ 0.500000000000000, 0.557396160000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 91 - 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