# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5742882e-3bed-4b47-894b-bfee11b502fb/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 CsSmZnTe3 / Cmcm (63) / materials id 12343](https://mdr.nims.go.jp/datasets/f49fc93a-e53c-4e9f-a6d8-3bd4877947af) ## 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: - [ 2.200845075000000, -8.377901475000000, 0.000000000000000 ] # a - [ 2.200845075000000, 8.377901475000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.665396400000001 ] # c points: - symbol: Zn # 1 coordinates: [ 0.536079930000000, 0.463920070000000, 0.750000000000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.463920070000000, 0.536079930000000, 0.250000000000000 ] mass: 65.380000 - symbol: Te # 3 coordinates: [ 0.623430610000000, 0.376569390000000, 0.562030340000000 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.376569390000000, 0.623430610000000, 0.437969660000000 ] mass: 127.600000 - symbol: Te # 5 coordinates: [ 0.061831040000000, 0.938168960000000, 0.250000000000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.938168960000000, 0.061831040000000, 0.750000000000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.623430610000000, 0.376569390000000, 0.937969660000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.376569390000000, 0.623430610000000, 0.062030340000000 ] mass: 127.600000 - symbol: Cs # 9 coordinates: [ 0.253766410000000, 0.746233590000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.746233590000000, 0.253766410000000, 0.250000000000000 ] mass: 132.905452 - symbol: Sm # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 150.360000 - symbol: Sm # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 reciprocal_lattice: # without 2pi - [ 0.227185459658036, -0.059680816430227, 0.000000000000000 ] # a* - [ 0.227185459658036, 0.059680816430227, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.085723619301955 ] # c*unit_cell: lattice: - [ 4.401690150000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.755802950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.665396400000001 ] # c points: - symbol: Zn # 1 coordinates: [ 0.500000000000000, 0.963920070000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.000000000000000, 0.536079930000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.463920070000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.500000000000000, 0.036079930000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 2 - symbol: Te # 5 coordinates: [ 0.500000000000000, 0.876569390000000, 0.562030340000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.000000000000000, 0.623430610000000, 0.437969660000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.000000000000000, 0.938168960000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.500000000000000, 0.561831040000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.500000000000000, 0.876569390000000, 0.937969660000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.000000000000000, 0.623430610000000, 0.062030340000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.000000000000000, 0.376569390000000, 0.562030340000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 12 coordinates: [ 0.500000000000000, 0.123430610000000, 0.437969660000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 13 coordinates: [ 0.500000000000000, 0.438168960000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 14 coordinates: [ 0.000000000000000, 0.061831040000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 15 coordinates: [ 0.000000000000000, 0.376569390000000, 0.937969660000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 16 coordinates: [ 0.500000000000000, 0.123430610000000, 0.062030340000000 ] mass: 127.600000 reduced_to: 10 - symbol: Cs # 17 coordinates: [ 0.000000000000000, 0.746233590000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.500000000000000, 0.753766410000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 18 - symbol: Cs # 19 coordinates: [ 0.500000000000000, 0.246233590000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.000000000000000, 0.253766410000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 18 - symbol: Sm # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 21 - symbol: Sm # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 22 - symbol: Sm # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 21 - symbol: Sm # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 22supercell: lattice: - [ 13.205070450000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.755802950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.330792800000001 ] # c points: - symbol: Zn # 1 coordinates: [ 0.166666666666667, 0.963920070000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.500000000000000, 0.963920070000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.833333333333333, 0.963920070000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.166666666666667, 0.963920070000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.500000000000000, 0.963920070000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.833333333333333, 0.963920070000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.536079930000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.333333333333333, 0.536079930000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 9 coordinates: [ 0.666666666666667, 0.536079930000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 10 coordinates: [ 0.000000000000000, 0.536079930000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 11 coordinates: [ 0.333333333333333, 0.536079930000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 12 coordinates: [ 0.666666666666667, 0.536079930000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.463920070000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 14 coordinates: [ 0.333333333333333, 0.463920070000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 15 coordinates: [ 0.666666666666667, 0.463920070000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 16 coordinates: [ 0.000000000000000, 0.463920070000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 17 coordinates: [ 0.333333333333333, 0.463920070000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 18 coordinates: [ 0.666666666666667, 0.463920070000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 19 coordinates: [ 0.166666666666667, 0.036079930000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 20 coordinates: [ 0.500000000000000, 0.036079930000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 21 coordinates: [ 0.833333333333333, 0.036079930000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 22 coordinates: [ 0.166666666666667, 0.036079930000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 23 coordinates: [ 0.500000000000000, 0.036079930000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 24 coordinates: [ 0.833333333333333, 0.036079930000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Te # 25 coordinates: [ 0.166666666666667, 0.876569390000000, 0.281015170000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.500000000000000, 0.876569390000000, 0.281015170000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 27 coordinates: [ 0.833333333333333, 0.876569390000000, 0.281015170000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 28 coordinates: [ 0.166666666666667, 0.876569390000000, 0.781015170000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 29 coordinates: [ 0.500000000000000, 0.876569390000000, 0.781015170000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 30 coordinates: [ 0.833333333333333, 0.876569390000000, 0.781015170000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 31 coordinates: [ 0.000000000000000, 0.623430610000000, 0.218984830000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 32 coordinates: [ 0.333333333333333, 0.623430610000000, 0.218984830000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 33 coordinates: [ 0.666666666666667, 0.623430610000000, 0.218984830000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 34 coordinates: [ 0.000000000000000, 0.623430610000000, 0.718984830000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 35 coordinates: [ 0.333333333333333, 0.623430610000000, 0.718984830000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 36 coordinates: [ 0.666666666666667, 0.623430610000000, 0.718984830000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 37 coordinates: [ 0.000000000000000, 0.938168960000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.333333333333333, 0.938168960000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 39 coordinates: [ 0.666666666666667, 0.938168960000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 40 coordinates: [ 0.000000000000000, 0.938168960000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 41 coordinates: [ 0.333333333333333, 0.938168960000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 42 coordinates: [ 0.666666666666667, 0.938168960000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 43 coordinates: [ 0.166666666666667, 0.561831040000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 44 coordinates: [ 0.500000000000000, 0.561831040000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 45 coordinates: [ 0.833333333333333, 0.561831040000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 46 coordinates: [ 0.166666666666667, 0.561831040000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 47 coordinates: [ 0.500000000000000, 0.561831040000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 48 coordinates: [ 0.833333333333333, 0.561831040000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 49 coordinates: [ 0.166666666666667, 0.876569390000000, 0.468984830000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.500000000000000, 0.876569390000000, 0.468984830000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.833333333333333, 0.876569390000000, 0.468984830000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.166666666666667, 0.876569390000000, 0.968984830000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.500000000000000, 0.876569390000000, 0.968984830000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 54 coordinates: [ 0.833333333333333, 0.876569390000000, 0.968984830000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 55 coordinates: [ 0.000000000000000, 0.623430610000000, 0.031015170000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 56 coordinates: [ 0.333333333333333, 0.623430610000000, 0.031015170000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 57 coordinates: [ 0.666666666666667, 0.623430610000000, 0.031015170000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 58 coordinates: [ 0.000000000000000, 0.623430610000000, 0.531015170000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 59 coordinates: [ 0.333333333333333, 0.623430610000000, 0.531015170000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 60 coordinates: [ 0.666666666666667, 0.623430610000000, 0.531015170000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 61 coordinates: [ 0.000000000000000, 0.376569390000000, 0.281015170000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 62 coordinates: [ 0.333333333333333, 0.376569390000000, 0.281015170000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 63 coordinates: [ 0.666666666666667, 0.376569390000000, 0.281015170000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 64 coordinates: [ 0.000000000000000, 0.376569390000000, 0.781015170000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 65 coordinates: [ 0.333333333333333, 0.376569390000000, 0.781015170000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 66 coordinates: [ 0.666666666666667, 0.376569390000000, 0.781015170000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 67 coordinates: [ 0.166666666666667, 0.123430610000000, 0.218984830000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 68 coordinates: [ 0.500000000000000, 0.123430610000000, 0.218984830000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 69 coordinates: [ 0.833333333333333, 0.123430610000000, 0.218984830000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 70 coordinates: [ 0.166666666666667, 0.123430610000000, 0.718984830000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 71 coordinates: [ 0.500000000000000, 0.123430610000000, 0.718984830000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 72 coordinates: [ 0.833333333333333, 0.123430610000000, 0.718984830000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 73 coordinates: [ 0.166666666666667, 0.438168960000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 74 coordinates: [ 0.500000000000000, 0.438168960000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 75 coordinates: [ 0.833333333333333, 0.438168960000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 76 coordinates: [ 0.166666666666667, 0.438168960000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 77 coordinates: [ 0.500000000000000, 0.438168960000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 78 coordinates: [ 0.833333333333333, 0.438168960000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 79 coordinates: [ 0.000000000000000, 0.061831040000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 80 coordinates: [ 0.333333333333333, 0.061831040000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 81 coordinates: [ 0.666666666666667, 0.061831040000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 82 coordinates: [ 0.000000000000000, 0.061831040000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 83 coordinates: [ 0.333333333333333, 0.061831040000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 84 coordinates: [ 0.666666666666667, 0.061831040000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 85 coordinates: [ 0.000000000000000, 0.376569390000000, 0.468984830000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 86 coordinates: [ 0.333333333333333, 0.376569390000000, 0.468984830000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 87 coordinates: [ 0.666666666666667, 0.376569390000000, 0.468984830000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 88 coordinates: [ 0.000000000000000, 0.376569390000000, 0.968984830000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 89 coordinates: [ 0.333333333333333, 0.376569390000000, 0.968984830000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 90 coordinates: [ 0.666666666666667, 0.376569390000000, 0.968984830000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 91 coordinates: [ 0.166666666666667, 0.123430610000000, 0.031015170000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 92 coordinates: [ 0.500000000000000, 0.123430610000000, 0.031015170000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 93 coordinates: [ 0.833333333333333, 0.123430610000000, 0.031015170000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 94 coordinates: [ 0.166666666666667, 0.123430610000000, 0.531015170000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 95 coordinates: [ 0.500000000000000, 0.123430610000000, 0.531015170000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 96 coordinates: [ 0.833333333333333, 0.123430610000000, 0.531015170000000 ] mass: 127.600000 reduced_to: 55 - symbol: Cs # 97 coordinates: [ 0.000000000000000, 0.746233590000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 98 coordinates: [ 0.333333333333333, 0.746233590000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 99 coordinates: [ 0.666666666666667, 0.746233590000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 100 coordinates: [ 0.000000000000000, 0.746233590000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 101 coordinates: [ 0.333333333333333, 0.746233590000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 102 coordinates: [ 0.666666666666667, 0.746233590000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 103 coordinates: [ 0.166666666666667, 0.753766410000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 104 coordinates: [ 0.500000000000000, 0.753766410000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 105 coordinates: [ 0.833333333333333, 0.753766410000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 106 coordinates: [ 0.166666666666667, 0.753766410000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 107 coordinates: [ 0.500000000000000, 0.753766410000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 108 coordinates: [ 0.833333333333333, 0.753766410000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 109 coordinates: [ 0.166666666666667, 0.246233590000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 110 coordinates: [ 0.500000000000000, 0.246233590000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 111 coordinates: [ 0.833333333333333, 0.246233590000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 112 coordinates: [ 0.166666666666667, 0.246233590000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 113 coordinates: [ 0.500000000000000, 0.246233590000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 114 coordinates: [ 0.833333333333333, 0.246233590000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 115 coordinates: [ 0.000000000000000, 0.253766410000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 116 coordinates: [ 0.333333333333333, 0.253766410000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 117 coordinates: [ 0.666666666666667, 0.253766410000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 118 coordinates: [ 0.000000000000000, 0.253766410000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 119 coordinates: [ 0.333333333333333, 0.253766410000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 120 coordinates: [ 0.666666666666667, 0.253766410000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 103 - symbol: Sm # 121 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 121 - symbol: Sm # 122 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 121 - symbol: Sm # 123 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 121 - symbol: Sm # 124 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 121 - symbol: Sm # 125 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 121 - symbol: Sm # 126 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 121 - symbol: Sm # 127 coordinates: [ 0.166666666666667, 0.500000000000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 127 - 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