# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6a71de05-48d1-43e5-af95-bfe1aec2da75/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 TbCsCdSe3 / Cmcm (63) / materials id 11121](https://mdr.nims.go.jp/datasets/6faf5a63-75a7-4229-83f3-0b48e6f0e686) ## 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: - [ 2.115015460000000, -7.909414210000000, 0.000000000000000 ] # a - [ 2.115015460000000, 7.909414210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.982129479999999 ] # c points: - symbol: Se # 1 coordinates: [ 0.062766940000000, 0.937233060000000, 0.750000000000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.937233060000000, 0.062766940000000, 0.250000000000000 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.620520890000000, 0.379479110000000, 0.045231950000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.620520890000000, 0.379479110000000, 0.454768050000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.379479110000000, 0.620520890000000, 0.545231950000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.379479110000000, 0.620520890000000, 0.954768050000000 ] mass: 78.960000 - symbol: Cd # 7 coordinates: [ 0.539443570000000, 0.460556430000000, 0.250000000000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.460556430000000, 0.539443570000000, 0.750000000000000 ] mass: 112.411000 - symbol: Cs # 9 coordinates: [ 0.745228680000000, 0.254771320000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.254771320000000, 0.745228680000000, 0.250000000000000 ] mass: 132.905452 - symbol: Tb # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 158.925350 - symbol: Tb # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 158.925350 reciprocal_lattice: # without 2pi - [ 0.236404891338241, -0.063215806724073, 0.000000000000000 ] # a* - [ 0.236404891338241, 0.063215806724073, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.091057021483961 ] # c*unit_cell: lattice: - [ 4.230030920000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.818828419999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.982129479999999 ] # c points: - symbol: Se # 1 coordinates: [ 0.500000000000000, 0.437233060000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.000000000000000, 0.062766940000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.000000000000000, 0.379479110000000, 0.045231950000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.000000000000000, 0.379479110000000, 0.454768050000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.500000000000000, 0.120520890000000, 0.545231950000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.500000000000000, 0.120520890000000, 0.954768050000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.000000000000000, 0.937233060000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 8 coordinates: [ 0.500000000000000, 0.562766940000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 9 coordinates: [ 0.500000000000000, 0.879479110000000, 0.045231950000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 10 coordinates: [ 0.500000000000000, 0.879479110000000, 0.454768050000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 11 coordinates: [ 0.000000000000000, 0.620520890000000, 0.545231950000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 12 coordinates: [ 0.000000000000000, 0.620520890000000, 0.954768050000000 ] mass: 78.960000 reduced_to: 6 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.460556430000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.500000000000000, 0.039443570000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 14 - symbol: Cd # 15 coordinates: [ 0.500000000000000, 0.960556430000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 16 coordinates: [ 0.000000000000000, 0.539443570000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 14 - symbol: Cs # 17 coordinates: [ 0.000000000000000, 0.254771320000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.500000000000000, 0.245228680000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 18 - symbol: Cs # 19 coordinates: [ 0.500000000000000, 0.754771320000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.000000000000000, 0.745228680000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 18 - symbol: Tb # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 21 - symbol: Tb # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 22 - symbol: Tb # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 21 - symbol: Tb # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 22supercell: lattice: - [ 12.690092759999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.818828419999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.964258959999999 ] # c points: - symbol: Se # 1 coordinates: [ 0.166666666666667, 0.437233060000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.500000000000000, 0.437233060000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.833333333333333, 0.437233060000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.166666666666667, 0.437233060000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 5 coordinates: [ 0.500000000000000, 0.437233060000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.833333333333333, 0.437233060000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 7 coordinates: [ 0.000000000000000, 0.062766940000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.333333333333333, 0.062766940000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 9 coordinates: [ 0.666666666666667, 0.062766940000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 10 coordinates: [ 0.000000000000000, 0.062766940000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 11 coordinates: [ 0.333333333333333, 0.062766940000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 12 coordinates: [ 0.666666666666667, 0.062766940000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 13 coordinates: [ 0.000000000000000, 0.379479110000000, 0.022615975000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.333333333333333, 0.379479110000000, 0.022615975000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 15 coordinates: [ 0.666666666666667, 0.379479110000000, 0.022615975000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 16 coordinates: [ 0.000000000000000, 0.379479110000000, 0.522615975000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 17 coordinates: [ 0.333333333333333, 0.379479110000000, 0.522615975000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 18 coordinates: [ 0.666666666666667, 0.379479110000000, 0.522615975000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 19 coordinates: [ 0.000000000000000, 0.379479110000000, 0.227384025000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.333333333333333, 0.379479110000000, 0.227384025000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 21 coordinates: [ 0.666666666666667, 0.379479110000000, 0.227384025000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 22 coordinates: [ 0.000000000000000, 0.379479110000000, 0.727384025000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 23 coordinates: [ 0.333333333333333, 0.379479110000000, 0.727384025000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 24 coordinates: [ 0.666666666666667, 0.379479110000000, 0.727384025000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 25 coordinates: [ 0.166666666666667, 0.120520890000000, 0.272615975000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.500000000000000, 0.120520890000000, 0.272615975000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.833333333333333, 0.120520890000000, 0.272615975000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.166666666666667, 0.120520890000000, 0.772615975000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.500000000000000, 0.120520890000000, 0.772615975000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 30 coordinates: [ 0.833333333333333, 0.120520890000000, 0.772615975000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 31 coordinates: [ 0.166666666666667, 0.120520890000000, 0.477384025000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.500000000000000, 0.120520890000000, 0.477384025000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 33 coordinates: [ 0.833333333333333, 0.120520890000000, 0.477384025000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 34 coordinates: [ 0.166666666666667, 0.120520890000000, 0.977384025000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 35 coordinates: [ 0.500000000000000, 0.120520890000000, 0.977384025000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 36 coordinates: [ 0.833333333333333, 0.120520890000000, 0.977384025000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 37 coordinates: [ 0.000000000000000, 0.937233060000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 38 coordinates: [ 0.333333333333333, 0.937233060000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 39 coordinates: [ 0.666666666666667, 0.937233060000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 40 coordinates: [ 0.000000000000000, 0.937233060000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 41 coordinates: [ 0.333333333333333, 0.937233060000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 42 coordinates: [ 0.666666666666667, 0.937233060000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 43 coordinates: [ 0.166666666666667, 0.562766940000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 44 coordinates: [ 0.500000000000000, 0.562766940000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 45 coordinates: [ 0.833333333333333, 0.562766940000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 46 coordinates: [ 0.166666666666667, 0.562766940000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 47 coordinates: [ 0.500000000000000, 0.562766940000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 48 coordinates: [ 0.833333333333333, 0.562766940000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 49 coordinates: [ 0.166666666666667, 0.879479110000000, 0.022615975000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 50 coordinates: [ 0.500000000000000, 0.879479110000000, 0.022615975000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 51 coordinates: [ 0.833333333333333, 0.879479110000000, 0.022615975000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 52 coordinates: [ 0.166666666666667, 0.879479110000000, 0.522615975000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 53 coordinates: [ 0.500000000000000, 0.879479110000000, 0.522615975000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 54 coordinates: [ 0.833333333333333, 0.879479110000000, 0.522615975000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 55 coordinates: [ 0.166666666666667, 0.879479110000000, 0.227384025000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 56 coordinates: [ 0.500000000000000, 0.879479110000000, 0.227384025000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 57 coordinates: [ 0.833333333333333, 0.879479110000000, 0.227384025000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 58 coordinates: [ 0.166666666666667, 0.879479110000000, 0.727384025000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 59 coordinates: [ 0.500000000000000, 0.879479110000000, 0.727384025000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 60 coordinates: [ 0.833333333333333, 0.879479110000000, 0.727384025000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 61 coordinates: [ 0.000000000000000, 0.620520890000000, 0.272615975000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 62 coordinates: [ 0.333333333333333, 0.620520890000000, 0.272615975000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 63 coordinates: [ 0.666666666666667, 0.620520890000000, 0.272615975000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 64 coordinates: [ 0.000000000000000, 0.620520890000000, 0.772615975000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 65 coordinates: [ 0.333333333333333, 0.620520890000000, 0.772615975000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 66 coordinates: [ 0.666666666666667, 0.620520890000000, 0.772615975000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 67 coordinates: [ 0.000000000000000, 0.620520890000000, 0.477384025000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 68 coordinates: [ 0.333333333333333, 0.620520890000000, 0.477384025000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 69 coordinates: [ 0.666666666666667, 0.620520890000000, 0.477384025000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 70 coordinates: [ 0.000000000000000, 0.620520890000000, 0.977384025000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 71 coordinates: [ 0.333333333333333, 0.620520890000000, 0.977384025000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 72 coordinates: [ 0.666666666666667, 0.620520890000000, 0.977384025000000 ] mass: 78.960000 reduced_to: 31 - symbol: Cd # 73 coordinates: [ 0.000000000000000, 0.460556430000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 74 coordinates: [ 0.333333333333333, 0.460556430000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 75 coordinates: [ 0.666666666666667, 0.460556430000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 76 coordinates: [ 0.000000000000000, 0.460556430000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 77 coordinates: [ 0.333333333333333, 0.460556430000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 78 coordinates: [ 0.666666666666667, 0.460556430000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 79 coordinates: [ 0.166666666666667, 0.039443570000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 79 - symbol: Cd # 80 coordinates: [ 0.500000000000000, 0.039443570000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 79 - symbol: Cd # 81 coordinates: [ 0.833333333333333, 0.039443570000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 79 - symbol: Cd # 82 coordinates: [ 0.166666666666667, 0.039443570000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 79 - symbol: Cd # 83 coordinates: [ 0.500000000000000, 0.039443570000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 79 - symbol: Cd # 84 coordinates: [ 0.833333333333333, 0.039443570000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 79 - symbol: Cd # 85 coordinates: [ 0.166666666666667, 0.960556430000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 86 coordinates: [ 0.500000000000000, 0.960556430000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 87 coordinates: [ 0.833333333333333, 0.960556430000000, 0.125000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 88 coordinates: [ 0.166666666666667, 0.960556430000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 89 coordinates: [ 0.500000000000000, 0.960556430000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 90 coordinates: [ 0.833333333333333, 0.960556430000000, 0.625000000000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 91 coordinates: [ 0.000000000000000, 0.539443570000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 79 - symbol: Cd # 92 coordinates: [ 0.333333333333333, 0.539443570000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 79 - symbol: Cd # 93 coordinates: [ 0.666666666666667, 0.539443570000000, 0.375000000000000 ] mass: 112.411000 reduced_to: 79 - symbol: Cd # 94 coordinates: [ 0.000000000000000, 0.539443570000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 79 - symbol: Cd # 95 coordinates: [ 0.333333333333333, 0.539443570000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 79 - symbol: Cd # 96 coordinates: [ 0.666666666666667, 0.539443570000000, 0.875000000000000 ] mass: 112.411000 reduced_to: 79 - symbol: Cs # 97 coordinates: [ 0.000000000000000, 0.254771320000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 98 coordinates: [ 0.333333333333333, 0.254771320000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 99 coordinates: [ 0.666666666666667, 0.254771320000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 100 coordinates: [ 0.000000000000000, 0.254771320000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 101 coordinates: [ 0.333333333333333, 0.254771320000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 102 coordinates: [ 0.666666666666667, 0.254771320000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 103 coordinates: [ 0.166666666666667, 0.245228680000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 104 coordinates: [ 0.500000000000000, 0.245228680000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 105 coordinates: [ 0.833333333333333, 0.245228680000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 106 coordinates: [ 0.166666666666667, 0.245228680000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 107 coordinates: [ 0.500000000000000, 0.245228680000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 108 coordinates: [ 0.833333333333333, 0.245228680000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 109 coordinates: [ 0.166666666666667, 0.754771320000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 110 coordinates: [ 0.500000000000000, 0.754771320000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 111 coordinates: [ 0.833333333333333, 0.754771320000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 112 coordinates: [ 0.166666666666667, 0.754771320000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 113 coordinates: [ 0.500000000000000, 0.754771320000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 114 coordinates: [ 0.833333333333333, 0.754771320000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 115 coordinates: [ 0.000000000000000, 0.745228680000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 116 coordinates: [ 0.333333333333333, 0.745228680000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 117 coordinates: [ 0.666666666666667, 0.745228680000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 118 coordinates: [ 0.000000000000000, 0.745228680000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 119 coordinates: [ 0.333333333333333, 0.745228680000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 120 coordinates: [ 0.666666666666667, 0.745228680000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Tb # 121 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 121 - symbol: Tb # 122 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 121 - symbol: Tb # 123 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 121 - symbol: Tb # 124 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 121 - symbol: Tb # 125 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 121 - symbol: Tb # 126 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 121 - symbol: Tb # 127 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 127 - symbol: Tb # 128 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 127 - symbol: Tb # 129 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 127 - symbol: Tb # 130 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 127 - symbol: Tb # 131 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 127 - symbol: Tb # 132 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 127 - symbol: Tb # 133 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 121 - symbol: Tb # 134 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 121 - symbol: Tb # 135 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 121 - symbol: Tb # 136 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 121 - symbol: Tb # 137 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 121 - symbol: Tb # 138 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 121 - symbol: Tb # 139 coordinates: [ 0.166666666666667, 0.500000000000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 127 - symbol: Tb # 140 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 127 - symbol: Tb # 141 coordinates: [ 0.833333333333333, 0.500000000000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 127 - symbol: Tb # 142 coordinates: [ 0.166666666666667, 0.500000000000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 127 - symbol: Tb # 143 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 127 - 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