# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d26a2a33-bb86-46ca-ac6d-6b0f537b818f/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 Cs2Ni3Se4 / Fmmm (69) / materials id 14336](https://mdr.nims.go.jp/datasets/1d077ebc-6e62-4a5d-9bdf-b4dc0892b6aa) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Fmmm" number: 69 Hall_symbol: "-F 2 2"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 5.226967640000000, 7.213081305000000 ] # a - [ 3.056615070000000, 0.000000000000000, 7.213081305000000 ] # b - [ 3.056615070000000, 5.226967640000000, 0.000000000000000 ] # c points: - symbol: Ni # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 58.693400 - symbol: Ni # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 58.693400 - symbol: Ni # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 58.693400 - symbol: Se # 4 coordinates: [ 0.271635470000000, 0.936855550000000, 0.063144450000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.728364530000000, 0.063144450000000, 0.936855550000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.063144450000000, 0.728364530000000, 0.271635470000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.936855550000000, 0.271635470000000, 0.728364530000000 ] mass: 78.960000 - symbol: Cs # 8 coordinates: [ 0.343037300000000, 0.343037300000000, 0.656962700000000 ] mass: 132.905452 - symbol: Cs # 9 coordinates: [ 0.656962700000000, 0.656962700000000, 0.343037300000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ -0.163579642365632, 0.095657756932277, 0.069318503266199 ] # a* - [ 0.163579642365632, -0.095657756932277, 0.069318503266199 ] # b* - [ 0.163579642365632, 0.095657756932277, -0.069318503266199 ] # c*unit_cell: lattice: - [ 6.113230140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.453935280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.426162610000000 ] # c points: - symbol: Ni # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 58.693400 reduced_to: 1 - symbol: Ni # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 58.693400 reduced_to: 2 - symbol: Ni # 3 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 58.693400 reduced_to: 3 - symbol: Ni # 4 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 58.693400 reduced_to: 1 - symbol: Ni # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 58.693400 reduced_to: 2 - symbol: Ni # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 58.693400 reduced_to: 3 - symbol: Ni # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 58.693400 reduced_to: 1 - symbol: Ni # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 58.693400 reduced_to: 2 - symbol: Ni # 9 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 58.693400 reduced_to: 3 - symbol: Ni # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 58.693400 reduced_to: 1 - symbol: Ni # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 58.693400 reduced_to: 2 - symbol: Ni # 12 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 58.693400 reduced_to: 3 - symbol: Se # 13 coordinates: [ 0.500000000000000, 0.667389960000000, 0.104245510000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.000000000000000, 0.332610040000000, 0.395754490000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.000000000000000, 0.667389960000000, 0.395754490000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.500000000000000, 0.332610040000000, 0.104245510000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.500000000000000, 0.167389960000000, 0.604245510000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 18 coordinates: [ 0.000000000000000, 0.832610040000000, 0.895754490000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 19 coordinates: [ 0.000000000000000, 0.167389960000000, 0.895754490000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 20 coordinates: [ 0.500000000000000, 0.832610040000000, 0.604245510000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 21 coordinates: [ 0.000000000000000, 0.667389960000000, 0.604245510000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 22 coordinates: [ 0.500000000000000, 0.332610040000000, 0.895754490000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 23 coordinates: [ 0.500000000000000, 0.667389960000000, 0.895754490000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 24 coordinates: [ 0.000000000000000, 0.332610040000000, 0.604245510000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 25 coordinates: [ 0.000000000000000, 0.167389960000000, 0.104245510000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 26 coordinates: [ 0.500000000000000, 0.832610040000000, 0.395754490000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 27 coordinates: [ 0.500000000000000, 0.167389960000000, 0.395754490000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 28 coordinates: [ 0.000000000000000, 0.832610040000000, 0.104245510000000 ] mass: 78.960000 reduced_to: 16 - symbol: Cs # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.343037300000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.156962700000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.843037300000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.656962700000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 33 coordinates: [ 0.500000000000000, 0.000000000000000, 0.843037300000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.656962700000000 ] mass: 132.905452 reduced_to: 30 - symbol: Cs # 35 coordinates: [ 0.500000000000000, 0.500000000000000, 0.343037300000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 36 coordinates: [ 0.000000000000000, 0.500000000000000, 0.156962700000000 ] mass: 132.905452 reduced_to: 30supercell: lattice: - [ 12.226460280000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 20.907870559999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.426162610000000 ] # c points: - symbol: Ni # 1 coordinates: [ 0.125000000000000, 0.375000000000000, 0.500000000000000 ] mass: 58.693400 reduced_to: 1 - symbol: Ni # 2 coordinates: [ 0.625000000000000, 0.375000000000000, 0.500000000000000 ] mass: 58.693400 reduced_to: 1 - symbol: Ni # 3 coordinates: [ 0.125000000000000, 0.875000000000000, 0.500000000000000 ] mass: 58.693400 reduced_to: 1 - symbol: Ni # 4 coordinates: [ 0.625000000000000, 0.875000000000000, 0.500000000000000 ] mass: 58.693400 reduced_to: 1 - symbol: Ni # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 58.693400 reduced_to: 5 - symbol: Ni # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 58.693400 reduced_to: 5 - symbol: Ni # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 58.693400 reduced_to: 5 - symbol: Ni # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 58.693400 reduced_to: 5 - symbol: Ni # 9 coordinates: [ 0.375000000000000, 0.375000000000000, 0.500000000000000 ] mass: 58.693400 reduced_to: 9 - symbol: Ni # 10 coordinates: [ 0.875000000000000, 0.375000000000000, 0.500000000000000 ] mass: 58.693400 reduced_to: 9 - symbol: Ni # 11 coordinates: [ 0.375000000000000, 0.875000000000000, 0.500000000000000 ] mass: 58.693400 reduced_to: 9 - symbol: Ni # 12 coordinates: [ 0.875000000000000, 0.875000000000000, 0.500000000000000 ] mass: 58.693400 reduced_to: 9 - symbol: Ni # 13 coordinates: [ 0.125000000000000, 0.125000000000000, 0.000000000000000 ] mass: 58.693400 reduced_to: 1 - symbol: Ni # 14 coordinates: [ 0.625000000000000, 0.125000000000000, 0.000000000000000 ] mass: 58.693400 reduced_to: 1 - symbol: Ni # 15 coordinates: [ 0.125000000000000, 0.625000000000000, 0.000000000000000 ] mass: 58.693400 reduced_to: 1 - symbol: Ni # 16 coordinates: [ 0.625000000000000, 0.625000000000000, 0.000000000000000 ] mass: 58.693400 reduced_to: 1 - symbol: Ni # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 58.693400 reduced_to: 5 - symbol: Ni # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 58.693400 reduced_to: 5 - symbol: Ni # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 58.693400 reduced_to: 5 - symbol: Ni # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 58.693400 reduced_to: 5 - symbol: Ni # 21 coordinates: [ 0.375000000000000, 0.125000000000000, 0.000000000000000 ] mass: 58.693400 reduced_to: 9 - symbol: Ni # 22 coordinates: [ 0.875000000000000, 0.125000000000000, 0.000000000000000 ] mass: 58.693400 reduced_to: 9 - symbol: Ni # 23 coordinates: [ 0.375000000000000, 0.625000000000000, 0.000000000000000 ] mass: 58.693400 reduced_to: 9 - symbol: Ni # 24 coordinates: [ 0.875000000000000, 0.625000000000000, 0.000000000000000 ] mass: 58.693400 reduced_to: 9 - symbol: Ni # 25 coordinates: [ 0.375000000000000, 0.375000000000000, 0.000000000000000 ] mass: 58.693400 reduced_to: 1 - symbol: Ni # 26 coordinates: [ 0.875000000000000, 0.375000000000000, 0.000000000000000 ] mass: 58.693400 reduced_to: 1 - symbol: Ni # 27 coordinates: [ 0.375000000000000, 0.875000000000000, 0.000000000000000 ] mass: 58.693400 reduced_to: 1 - symbol: Ni # 28 coordinates: [ 0.875000000000000, 0.875000000000000, 0.000000000000000 ] mass: 58.693400 reduced_to: 1 - symbol: Ni # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 58.693400 reduced_to: 5 - symbol: Ni # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 58.693400 reduced_to: 5 - symbol: Ni # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 58.693400 reduced_to: 5 - symbol: Ni # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 58.693400 reduced_to: 5 - symbol: Ni # 33 coordinates: [ 0.125000000000000, 0.375000000000000, 0.000000000000000 ] mass: 58.693400 reduced_to: 9 - symbol: Ni # 34 coordinates: [ 0.625000000000000, 0.375000000000000, 0.000000000000000 ] mass: 58.693400 reduced_to: 9 - symbol: Ni # 35 coordinates: [ 0.125000000000000, 0.875000000000000, 0.000000000000000 ] mass: 58.693400 reduced_to: 9 - symbol: Ni # 36 coordinates: [ 0.625000000000000, 0.875000000000000, 0.000000000000000 ] mass: 58.693400 reduced_to: 9 - symbol: Ni # 37 coordinates: [ 0.375000000000000, 0.125000000000000, 0.500000000000000 ] mass: 58.693400 reduced_to: 1 - symbol: Ni # 38 coordinates: [ 0.875000000000000, 0.125000000000000, 0.500000000000000 ] mass: 58.693400 reduced_to: 1 - symbol: Ni # 39 coordinates: [ 0.375000000000000, 0.625000000000000, 0.500000000000000 ] mass: 58.693400 reduced_to: 1 - symbol: Ni # 40 coordinates: [ 0.875000000000000, 0.625000000000000, 0.500000000000000 ] mass: 58.693400 reduced_to: 1 - symbol: Ni # 41 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 58.693400 reduced_to: 5 - symbol: Ni # 42 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 58.693400 reduced_to: 5 - symbol: Ni # 43 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 58.693400 reduced_to: 5 - symbol: Ni # 44 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 58.693400 reduced_to: 5 - symbol: Ni # 45 coordinates: [ 0.125000000000000, 0.125000000000000, 0.500000000000000 ] mass: 58.693400 reduced_to: 9 - symbol: Ni # 46 coordinates: [ 0.625000000000000, 0.125000000000000, 0.500000000000000 ] mass: 58.693400 reduced_to: 9 - symbol: Ni # 47 coordinates: [ 0.125000000000000, 0.625000000000000, 0.500000000000000 ] mass: 58.693400 reduced_to: 9 - symbol: Ni # 48 coordinates: [ 0.625000000000000, 0.625000000000000, 0.500000000000000 ] mass: 58.693400 reduced_to: 9 - symbol: Se # 49 coordinates: [ 0.250000000000000, 0.333694980000000, 0.104245510000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.750000000000000, 0.333694980000000, 0.104245510000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.250000000000000, 0.833694980000000, 0.104245510000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.750000000000000, 0.833694980000000, 0.104245510000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.000000000000000, 0.166305020000000, 0.395754490000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.500000000000000, 0.166305020000000, 0.395754490000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.000000000000000, 0.666305020000000, 0.395754490000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.500000000000000, 0.666305020000000, 0.395754490000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.000000000000000, 0.333694980000000, 0.395754490000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.500000000000000, 0.333694980000000, 0.395754490000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.000000000000000, 0.833694980000000, 0.395754490000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.500000000000000, 0.833694980000000, 0.395754490000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.250000000000000, 0.166305020000000, 0.104245510000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.750000000000000, 0.166305020000000, 0.104245510000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.250000000000000, 0.666305020000000, 0.104245510000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.750000000000000, 0.666305020000000, 0.104245510000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.250000000000000, 0.083694980000000, 0.604245510000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 66 coordinates: [ 0.750000000000000, 0.083694980000000, 0.604245510000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 67 coordinates: [ 0.250000000000000, 0.583694980000000, 0.604245510000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 68 coordinates: [ 0.750000000000000, 0.583694980000000, 0.604245510000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 69 coordinates: [ 0.000000000000000, 0.416305020000000, 0.895754490000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 70 coordinates: [ 0.500000000000000, 0.416305020000000, 0.895754490000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 71 coordinates: [ 0.000000000000000, 0.916305020000000, 0.895754490000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 72 coordinates: [ 0.500000000000000, 0.916305020000000, 0.895754490000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 73 coordinates: [ 0.000000000000000, 0.083694980000000, 0.895754490000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 74 coordinates: [ 0.500000000000000, 0.083694980000000, 0.895754490000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 75 coordinates: [ 0.000000000000000, 0.583694980000000, 0.895754490000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 76 coordinates: [ 0.500000000000000, 0.583694980000000, 0.895754490000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 77 coordinates: [ 0.250000000000000, 0.416305020000000, 0.604245510000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 78 coordinates: [ 0.750000000000000, 0.416305020000000, 0.604245510000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 79 coordinates: [ 0.250000000000000, 0.916305020000000, 0.604245510000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 80 coordinates: [ 0.750000000000000, 0.916305020000000, 0.604245510000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 81 coordinates: [ 0.000000000000000, 0.333694980000000, 0.604245510000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 82 coordinates: [ 0.500000000000000, 0.333694980000000, 0.604245510000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 83 coordinates: [ 0.000000000000000, 0.833694980000000, 0.604245510000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 84 coordinates: [ 0.500000000000000, 0.833694980000000, 0.604245510000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 85 coordinates: [ 0.250000000000000, 0.166305020000000, 0.895754490000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 86 coordinates: [ 0.750000000000000, 0.166305020000000, 0.895754490000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 87 coordinates: [ 0.250000000000000, 0.666305020000000, 0.895754490000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 88 coordinates: [ 0.750000000000000, 0.666305020000000, 0.895754490000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 89 coordinates: [ 0.250000000000000, 0.333694980000000, 0.895754490000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 90 coordinates: [ 0.750000000000000, 0.333694980000000, 0.895754490000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 91 coordinates: [ 0.250000000000000, 0.833694980000000, 0.895754490000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 92 coordinates: [ 0.750000000000000, 0.833694980000000, 0.895754490000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 93 coordinates: [ 0.000000000000000, 0.166305020000000, 0.604245510000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 94 coordinates: [ 0.500000000000000, 0.166305020000000, 0.604245510000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 95 coordinates: [ 0.000000000000000, 0.666305020000000, 0.604245510000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 96 coordinates: [ 0.500000000000000, 0.666305020000000, 0.604245510000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 97 coordinates: [ 0.000000000000000, 0.083694980000000, 0.104245510000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 98 coordinates: [ 0.500000000000000, 0.083694980000000, 0.104245510000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 99 coordinates: [ 0.000000000000000, 0.583694980000000, 0.104245510000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 100 coordinates: [ 0.500000000000000, 0.583694980000000, 0.104245510000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 101 coordinates: [ 0.250000000000000, 0.416305020000000, 0.395754490000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 102 coordinates: [ 0.750000000000000, 0.416305020000000, 0.395754490000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 103 coordinates: [ 0.250000000000000, 0.916305020000000, 0.395754490000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 104 coordinates: [ 0.750000000000000, 0.916305020000000, 0.395754490000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 105 coordinates: [ 0.250000000000000, 0.083694980000000, 0.395754490000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 106 coordinates: [ 0.750000000000000, 0.083694980000000, 0.395754490000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 107 coordinates: [ 0.250000000000000, 0.583694980000000, 0.395754490000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 108 coordinates: [ 0.750000000000000, 0.583694980000000, 0.395754490000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 109 coordinates: [ 0.000000000000000, 0.416305020000000, 0.104245510000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 110 coordinates: [ 0.500000000000000, 0.416305020000000, 0.104245510000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 111 coordinates: [ 0.000000000000000, 0.916305020000000, 0.104245510000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 112 coordinates: [ 0.500000000000000, 0.916305020000000, 0.104245510000000 ] mass: 78.960000 reduced_to: 61 - symbol: Cs # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.343037300000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 114 coordinates: [ 0.500000000000000, 0.000000000000000, 0.343037300000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 115 coordinates: [ 0.000000000000000, 0.500000000000000, 0.343037300000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 116 coordinates: [ 0.500000000000000, 0.500000000000000, 0.343037300000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 117 coordinates: [ 0.250000000000000, 0.000000000000000, 0.156962700000000 ] mass: 132.905452 reduced_to: 117 - symbol: Cs # 118 coordinates: [ 0.750000000000000, 0.000000000000000, 0.156962700000000 ] mass: 132.905452 reduced_to: 117 - symbol: Cs # 119 coordinates: [ 0.250000000000000, 0.500000000000000, 0.156962700000000 ] mass: 132.905452 reduced_to: 117 - symbol: Cs # 120 coordinates: [ 0.750000000000000, 0.500000000000000, 0.156962700000000 ] mass: 132.905452 reduced_to: 117 - symbol: Cs # 121 coordinates: [ 0.000000000000000, 0.250000000000000, 0.843037300000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 122 coordinates: [ 0.500000000000000, 0.250000000000000, 0.843037300000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 123 coordinates: [ 0.000000000000000, 0.750000000000000, 0.843037300000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 124 coordinates: [ 0.500000000000000, 0.750000000000000, 0.843037300000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 125 coordinates: [ 0.250000000000000, 0.250000000000000, 0.656962700000000 ] mass: 132.905452 reduced_to: 117 - symbol: Cs # 126 coordinates: [ 0.750000000000000, 0.250000000000000, 0.656962700000000 ] mass: 132.905452 reduced_to: 117 - symbol: Cs # 127 coordinates: [ 0.250000000000000, 0.750000000000000, 0.656962700000000 ] mass: 132.905452 reduced_to: 117 - 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