# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/222128d8-1bd5-431a-a09a-8f4fd7315d73/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 CsAuSe / Cmcm (63) / materials id 574599](https://mdr.nims.go.jp/datasets/da6e6846-2450-4d06-b7e6-567b7d63909c) ## 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 3.556623635000000, -4.291277700000000, 0.000000000000000 ] # a - [ 3.556623635000000, 4.291277700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.869570470000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.868466310000000, 0.131533690000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.131533690000000, 0.868466310000000, 0.750000000000000 ] mass: 132.905452 - symbol: Au # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 - symbol: Au # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 - symbol: Se # 5 coordinates: [ 0.301043480000000, 0.698956520000000, 0.250000000000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.698956520000000, 0.301043480000000, 0.750000000000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.140582769309522, -0.116515414511627, 0.000000000000000 ] # a* - [ 0.140582769309522, 0.116515414511627, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.145569508947770 ] # c*unit_cell: lattice: - [ 7.113247270000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.582555400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.869570470000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.131533690000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.868466310000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.500000000000000, 0.631533690000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.368466310000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Au # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 5 - symbol: Au # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 6 - symbol: Au # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 5 - symbol: Au # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 6 - symbol: Se # 9 coordinates: [ 0.000000000000000, 0.698956520000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.000000000000000, 0.301043480000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.500000000000000, 0.198956520000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 12 coordinates: [ 0.500000000000000, 0.801043480000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 10supercell: lattice: - [ 14.226494539999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.165110800000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.608711410000002 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.065766845000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.065766845000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.565766845000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.565766845000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.065766845000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.500000000000000, 0.065766845000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.565766845000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.565766845000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.000000000000000, 0.065766845000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.500000000000000, 0.065766845000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 11 coordinates: [ 0.000000000000000, 0.565766845000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 12 coordinates: [ 0.500000000000000, 0.565766845000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 13 coordinates: [ 0.000000000000000, 0.434233155000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.500000000000000, 0.434233155000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.000000000000000, 0.934233155000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.500000000000000, 0.934233155000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 17 coordinates: [ 0.000000000000000, 0.434233155000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 18 coordinates: [ 0.500000000000000, 0.434233155000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 19 coordinates: [ 0.000000000000000, 0.934233155000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 20 coordinates: [ 0.500000000000000, 0.934233155000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 21 coordinates: [ 0.000000000000000, 0.434233155000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 22 coordinates: [ 0.500000000000000, 0.434233155000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 23 coordinates: [ 0.000000000000000, 0.934233155000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 24 coordinates: [ 0.500000000000000, 0.934233155000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 25 coordinates: [ 0.250000000000000, 0.315766845000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 26 coordinates: [ 0.750000000000000, 0.315766845000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 27 coordinates: [ 0.250000000000000, 0.815766845000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 28 coordinates: [ 0.750000000000000, 0.815766845000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 29 coordinates: [ 0.250000000000000, 0.315766845000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 30 coordinates: [ 0.750000000000000, 0.315766845000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 31 coordinates: [ 0.250000000000000, 0.815766845000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 32 coordinates: [ 0.750000000000000, 0.815766845000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 33 coordinates: [ 0.250000000000000, 0.315766845000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 34 coordinates: [ 0.750000000000000, 0.315766845000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 35 coordinates: [ 0.250000000000000, 0.815766845000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 36 coordinates: [ 0.750000000000000, 0.815766845000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 37 coordinates: [ 0.250000000000000, 0.184233155000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 38 coordinates: [ 0.750000000000000, 0.184233155000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 39 coordinates: [ 0.250000000000000, 0.684233155000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 40 coordinates: [ 0.750000000000000, 0.684233155000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 41 coordinates: [ 0.250000000000000, 0.184233155000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 42 coordinates: [ 0.750000000000000, 0.184233155000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 43 coordinates: [ 0.250000000000000, 0.684233155000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 44 coordinates: [ 0.750000000000000, 0.684233155000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 45 coordinates: [ 0.250000000000000, 0.184233155000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 46 coordinates: [ 0.750000000000000, 0.184233155000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 47 coordinates: [ 0.250000000000000, 0.684233155000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 48 coordinates: [ 0.750000000000000, 0.684233155000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 13 - symbol: Au # 49 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 50 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 51 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 52 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 53 coordinates: [ 0.250000000000000, 0.000000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 54 coordinates: [ 0.750000000000000, 0.000000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 55 coordinates: [ 0.250000000000000, 0.500000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 56 coordinates: [ 0.750000000000000, 0.500000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 57 coordinates: [ 0.250000000000000, 0.000000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 58 coordinates: [ 0.750000000000000, 0.000000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 59 coordinates: [ 0.250000000000000, 0.500000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 60 coordinates: [ 0.750000000000000, 0.500000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 61 coordinates: [ 0.250000000000000, 0.000000000000000, 0.166666666666667 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 62 coordinates: [ 0.750000000000000, 0.000000000000000, 0.166666666666667 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 63 coordinates: [ 0.250000000000000, 0.500000000000000, 0.166666666666667 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 64 coordinates: [ 0.750000000000000, 0.500000000000000, 0.166666666666667 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 65 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 66 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 67 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 68 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 69 coordinates: [ 0.250000000000000, 0.000000000000000, 0.833333333333333 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 70 coordinates: [ 0.750000000000000, 0.000000000000000, 0.833333333333333 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.833333333333333 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 72 coordinates: [ 0.750000000000000, 0.500000000000000, 0.833333333333333 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 77 coordinates: [ 0.000000000000000, 0.250000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 78 coordinates: [ 0.500000000000000, 0.250000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 79 coordinates: [ 0.000000000000000, 0.750000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 80 coordinates: [ 0.500000000000000, 0.750000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 81 coordinates: [ 0.000000000000000, 0.250000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 82 coordinates: [ 0.500000000000000, 0.250000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 83 coordinates: [ 0.000000000000000, 0.750000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 84 coordinates: [ 0.500000000000000, 0.750000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 49 - symbol: Au # 85 coordinates: [ 0.000000000000000, 0.250000000000000, 0.166666666666667 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 86 coordinates: [ 0.500000000000000, 0.250000000000000, 0.166666666666667 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 87 coordinates: [ 0.000000000000000, 0.750000000000000, 0.166666666666667 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 88 coordinates: [ 0.500000000000000, 0.750000000000000, 0.166666666666667 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 89 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 90 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 91 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 92 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 93 coordinates: [ 0.000000000000000, 0.250000000000000, 0.833333333333333 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 94 coordinates: [ 0.500000000000000, 0.250000000000000, 0.833333333333333 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 95 coordinates: [ 0.000000000000000, 0.750000000000000, 0.833333333333333 ] mass: 196.966569 reduced_to: 61 - symbol: Au # 96 coordinates: [ 0.500000000000000, 0.750000000000000, 0.833333333333333 ] mass: 196.966569 reduced_to: 61 - symbol: Se # 97 coordinates: [ 0.000000000000000, 0.349478260000000, 0.083333333333333 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.500000000000000, 0.349478260000000, 0.083333333333333 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.000000000000000, 0.849478260000000, 0.083333333333333 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.500000000000000, 0.849478260000000, 0.083333333333333 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.000000000000000, 0.349478260000000, 0.416666666666667 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 102 coordinates: [ 0.500000000000000, 0.349478260000000, 0.416666666666667 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 103 coordinates: [ 0.000000000000000, 0.849478260000000, 0.416666666666667 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 104 coordinates: [ 0.500000000000000, 0.849478260000000, 0.416666666666667 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 105 coordinates: [ 0.000000000000000, 0.349478260000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 106 coordinates: [ 0.500000000000000, 0.349478260000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 107 coordinates: [ 0.000000000000000, 0.849478260000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 108 coordinates: [ 0.500000000000000, 0.849478260000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 109 coordinates: [ 0.000000000000000, 0.150521740000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 110 coordinates: [ 0.500000000000000, 0.150521740000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 111 coordinates: [ 0.000000000000000, 0.650521740000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 112 coordinates: [ 0.500000000000000, 0.650521740000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 113 coordinates: [ 0.000000000000000, 0.150521740000000, 0.583333333333333 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 114 coordinates: [ 0.500000000000000, 0.150521740000000, 0.583333333333333 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 115 coordinates: [ 0.000000000000000, 0.650521740000000, 0.583333333333333 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 116 coordinates: [ 0.500000000000000, 0.650521740000000, 0.583333333333333 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 117 coordinates: [ 0.000000000000000, 0.150521740000000, 0.916666666666667 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 118 coordinates: [ 0.500000000000000, 0.150521740000000, 0.916666666666667 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 119 coordinates: [ 0.000000000000000, 0.650521740000000, 0.916666666666667 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 120 coordinates: [ 0.500000000000000, 0.650521740000000, 0.916666666666667 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 121 coordinates: [ 0.250000000000000, 0.099478260000000, 0.083333333333333 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 122 coordinates: [ 0.750000000000000, 0.099478260000000, 0.083333333333333 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 123 coordinates: [ 0.250000000000000, 0.599478260000000, 0.083333333333333 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 124 coordinates: [ 0.750000000000000, 0.599478260000000, 0.083333333333333 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 125 coordinates: [ 0.250000000000000, 0.099478260000000, 0.416666666666667 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 126 coordinates: [ 0.750000000000000, 0.099478260000000, 0.416666666666667 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 127 coordinates: [ 0.250000000000000, 0.599478260000000, 0.416666666666667 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 128 coordinates: [ 0.750000000000000, 0.599478260000000, 0.416666666666667 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 129 coordinates: [ 0.250000000000000, 0.099478260000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 130 coordinates: [ 0.750000000000000, 0.099478260000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 131 coordinates: [ 0.250000000000000, 0.599478260000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 132 coordinates: [ 0.750000000000000, 0.599478260000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 133 coordinates: [ 0.250000000000000, 0.400521740000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 134 coordinates: [ 0.750000000000000, 0.400521740000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 135 coordinates: [ 0.250000000000000, 0.900521740000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 136 coordinates: [ 0.750000000000000, 0.900521740000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 137 coordinates: [ 0.250000000000000, 0.400521740000000, 0.583333333333333 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 138 coordinates: [ 0.750000000000000, 0.400521740000000, 0.583333333333333 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 139 coordinates: [ 0.250000000000000, 0.900521740000000, 0.583333333333333 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 140 coordinates: [ 0.750000000000000, 0.900521740000000, 0.583333333333333 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 141 coordinates: [ 0.250000000000000, 0.400521740000000, 0.916666666666667 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 142 coordinates: [ 0.750000000000000, 0.400521740000000, 0.916666666666667 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 143 coordinates: [ 0.250000000000000, 0.900521740000000, 0.916666666666667 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 144 coordinates: [ 0.750000000000000, 0.900521740000000, 0.916666666666667 ] mass: 78.960000 reduced_to: 109born_effective_charge:- # 1 (Cs) - 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