# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6cae45ff-abac-4b1b-ade3-2cb90713aabb/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 CsCu2I3 / Cmcm (63) / materials id 23431](https://mdr.nims.go.jp/datasets/c07114fd-6811-4550-9a51-3ff0f52c5436) ## 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, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 5.021412025000000, -6.482708665000000, 0.000000000000000 ] # a - [ 5.021412025000000, 6.482708665000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.064344480000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.129962250000000, 0.129962250000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.870037750000000, 0.870037750000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.870037750000000, 0.870037750000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.129962250000000, 0.129962250000000, 0.500000000000000 ] mass: 63.546000 - symbol: I # 5 coordinates: [ 0.130294440000000, 0.869705560000000, 0.750000000000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.869705560000000, 0.130294440000000, 0.250000000000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.839025620000000, 0.605519600000000, 0.250000000000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.160974380000000, 0.394480400000000, 0.750000000000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.605519600000000, 0.839025620000000, 0.750000000000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.394480400000000, 0.160974380000000, 0.250000000000000 ] mass: 126.904470 - symbol: Cs # 11 coordinates: [ 0.661570360000000, 0.338429640000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.338429640000000, 0.661570360000000, 0.250000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.099573585579247, -0.077128253919459, 0.000000000000000 ] # a* - [ 0.099573585579248, 0.077128253919459, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.164898284274247 ] # c*unit_cell: lattice: - [ 10.042824050000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.965417329999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.064344480000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.129962250000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.870037750000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.870037750000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.129962250000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.629962250000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.370037750000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 7 coordinates: [ 0.370037750000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 8 coordinates: [ 0.629962250000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 4 - symbol: I # 9 coordinates: [ 0.500000000000000, 0.369705560000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.500000000000000, 0.630294440000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.722272610000000, 0.883246990000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.277727390000000, 0.116753010000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.722272610000000, 0.116753010000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.277727390000000, 0.883246990000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.000000000000000, 0.869705560000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 16 coordinates: [ 0.000000000000000, 0.130294440000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 17 coordinates: [ 0.222272610000000, 0.383246990000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 18 coordinates: [ 0.777727390000000, 0.616753010000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 19 coordinates: [ 0.222272610000000, 0.616753010000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 20 coordinates: [ 0.777727390000000, 0.383246990000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 14 - symbol: Cs # 21 coordinates: [ 0.500000000000000, 0.838429640000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.500000000000000, 0.161570360000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 22 - symbol: Cs # 23 coordinates: [ 0.000000000000000, 0.338429640000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 24 coordinates: [ 0.000000000000000, 0.661570360000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 22supercell: lattice: - [ 20.085648100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.965417329999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.193033440000001 ] # c points: - symbol: Cu # 1 coordinates: [ 0.064981125000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.564981125000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.064981125000000, 0.000000000000000, 0.333333333333333 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.564981125000000, 0.000000000000000, 0.333333333333333 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.064981125000000, 0.000000000000000, 0.666666666666667 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.564981125000000, 0.000000000000000, 0.666666666666667 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 7 coordinates: [ 0.435018875000000, 0.000000000000000, 0.166666666666667 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.935018875000000, 0.000000000000000, 0.166666666666667 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 9 coordinates: [ 0.435018875000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 10 coordinates: [ 0.935018875000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 11 coordinates: [ 0.435018875000000, 0.000000000000000, 0.833333333333333 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 12 coordinates: [ 0.935018875000000, 0.000000000000000, 0.833333333333333 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 13 coordinates: [ 0.435018875000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.935018875000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.435018875000000, 0.000000000000000, 0.333333333333333 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 16 coordinates: [ 0.935018875000000, 0.000000000000000, 0.333333333333333 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 17 coordinates: [ 0.435018875000000, 0.000000000000000, 0.666666666666667 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 18 coordinates: [ 0.935018875000000, 0.000000000000000, 0.666666666666667 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 19 coordinates: [ 0.064981125000000, 0.000000000000000, 0.166666666666667 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.564981125000000, 0.000000000000000, 0.166666666666667 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 21 coordinates: [ 0.064981125000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 22 coordinates: [ 0.564981125000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 23 coordinates: [ 0.064981125000000, 0.000000000000000, 0.833333333333333 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 24 coordinates: [ 0.564981125000000, 0.000000000000000, 0.833333333333333 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 25 coordinates: [ 0.314981125000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 26 coordinates: [ 0.814981125000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 27 coordinates: [ 0.314981125000000, 0.500000000000000, 0.333333333333333 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 28 coordinates: [ 0.814981125000000, 0.500000000000000, 0.333333333333333 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 29 coordinates: [ 0.314981125000000, 0.500000000000000, 0.666666666666667 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 30 coordinates: [ 0.814981125000000, 0.500000000000000, 0.666666666666667 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 31 coordinates: [ 0.185018875000000, 0.500000000000000, 0.166666666666667 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 32 coordinates: [ 0.685018875000000, 0.500000000000000, 0.166666666666667 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 33 coordinates: [ 0.185018875000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 34 coordinates: [ 0.685018875000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 35 coordinates: [ 0.185018875000000, 0.500000000000000, 0.833333333333333 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 36 coordinates: [ 0.685018875000000, 0.500000000000000, 0.833333333333333 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 37 coordinates: [ 0.185018875000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 38 coordinates: [ 0.685018875000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 39 coordinates: [ 0.185018875000000, 0.500000000000000, 0.333333333333333 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 40 coordinates: [ 0.685018875000000, 0.500000000000000, 0.333333333333333 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 41 coordinates: [ 0.185018875000000, 0.500000000000000, 0.666666666666667 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 42 coordinates: [ 0.685018875000000, 0.500000000000000, 0.666666666666667 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 43 coordinates: [ 0.314981125000000, 0.500000000000000, 0.166666666666667 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 44 coordinates: [ 0.814981125000000, 0.500000000000000, 0.166666666666667 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 45 coordinates: [ 0.314981125000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 46 coordinates: [ 0.814981125000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 47 coordinates: [ 0.314981125000000, 0.500000000000000, 0.833333333333333 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 48 coordinates: [ 0.814981125000000, 0.500000000000000, 0.833333333333333 ] mass: 63.546000 reduced_to: 19 - symbol: I # 49 coordinates: [ 0.250000000000000, 0.369705560000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.750000000000000, 0.369705560000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.250000000000000, 0.369705560000000, 0.583333333333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.750000000000000, 0.369705560000000, 0.583333333333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.250000000000000, 0.369705560000000, 0.916666666666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 54 coordinates: [ 0.750000000000000, 0.369705560000000, 0.916666666666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 55 coordinates: [ 0.250000000000000, 0.630294440000000, 0.083333333333333 ] mass: 126.904470 reduced_to: 55 - symbol: I # 56 coordinates: [ 0.750000000000000, 0.630294440000000, 0.083333333333333 ] mass: 126.904470 reduced_to: 55 - symbol: I # 57 coordinates: [ 0.250000000000000, 0.630294440000000, 0.416666666666667 ] mass: 126.904470 reduced_to: 55 - symbol: I # 58 coordinates: [ 0.750000000000000, 0.630294440000000, 0.416666666666667 ] mass: 126.904470 reduced_to: 55 - symbol: I # 59 coordinates: [ 0.250000000000000, 0.630294440000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 60 coordinates: [ 0.750000000000000, 0.630294440000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 61 coordinates: [ 0.361136305000000, 0.883246990000000, 0.083333333333333 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.861136305000000, 0.883246990000000, 0.083333333333333 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.361136305000000, 0.883246990000000, 0.416666666666667 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.861136305000000, 0.883246990000000, 0.416666666666667 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.361136305000000, 0.883246990000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 66 coordinates: [ 0.861136305000000, 0.883246990000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 67 coordinates: [ 0.138863695000000, 0.116753010000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 68 coordinates: [ 0.638863695000000, 0.116753010000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 69 coordinates: [ 0.138863695000000, 0.116753010000000, 0.583333333333333 ] mass: 126.904470 reduced_to: 67 - symbol: I # 70 coordinates: [ 0.638863695000000, 0.116753010000000, 0.583333333333333 ] mass: 126.904470 reduced_to: 67 - symbol: I # 71 coordinates: [ 0.138863695000000, 0.116753010000000, 0.916666666666667 ] mass: 126.904470 reduced_to: 67 - symbol: I # 72 coordinates: [ 0.638863695000000, 0.116753010000000, 0.916666666666667 ] mass: 126.904470 reduced_to: 67 - symbol: I # 73 coordinates: [ 0.361136305000000, 0.116753010000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.861136305000000, 0.116753010000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.361136305000000, 0.116753010000000, 0.583333333333333 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.861136305000000, 0.116753010000000, 0.583333333333333 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.361136305000000, 0.116753010000000, 0.916666666666667 ] mass: 126.904470 reduced_to: 73 - symbol: I # 78 coordinates: [ 0.861136305000000, 0.116753010000000, 0.916666666666667 ] mass: 126.904470 reduced_to: 73 - symbol: I # 79 coordinates: [ 0.138863695000000, 0.883246990000000, 0.083333333333333 ] mass: 126.904470 reduced_to: 79 - symbol: I # 80 coordinates: [ 0.638863695000000, 0.883246990000000, 0.083333333333333 ] mass: 126.904470 reduced_to: 79 - symbol: I # 81 coordinates: [ 0.138863695000000, 0.883246990000000, 0.416666666666667 ] mass: 126.904470 reduced_to: 79 - symbol: I # 82 coordinates: [ 0.638863695000000, 0.883246990000000, 0.416666666666667 ] mass: 126.904470 reduced_to: 79 - symbol: I # 83 coordinates: [ 0.138863695000000, 0.883246990000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 84 coordinates: [ 0.638863695000000, 0.883246990000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 85 coordinates: [ 0.000000000000000, 0.869705560000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 86 coordinates: [ 0.500000000000000, 0.869705560000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 87 coordinates: [ 0.000000000000000, 0.869705560000000, 0.583333333333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 88 coordinates: [ 0.500000000000000, 0.869705560000000, 0.583333333333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 89 coordinates: [ 0.000000000000000, 0.869705560000000, 0.916666666666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 90 coordinates: [ 0.500000000000000, 0.869705560000000, 0.916666666666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 91 coordinates: [ 0.000000000000000, 0.130294440000000, 0.083333333333333 ] mass: 126.904470 reduced_to: 55 - symbol: I # 92 coordinates: [ 0.500000000000000, 0.130294440000000, 0.083333333333333 ] mass: 126.904470 reduced_to: 55 - symbol: I # 93 coordinates: [ 0.000000000000000, 0.130294440000000, 0.416666666666667 ] mass: 126.904470 reduced_to: 55 - symbol: I # 94 coordinates: [ 0.500000000000000, 0.130294440000000, 0.416666666666667 ] mass: 126.904470 reduced_to: 55 - symbol: I # 95 coordinates: [ 0.000000000000000, 0.130294440000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 96 coordinates: [ 0.500000000000000, 0.130294440000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 97 coordinates: [ 0.111136305000000, 0.383246990000000, 0.083333333333333 ] mass: 126.904470 reduced_to: 61 - symbol: I # 98 coordinates: [ 0.611136305000000, 0.383246990000000, 0.083333333333333 ] mass: 126.904470 reduced_to: 61 - symbol: I # 99 coordinates: [ 0.111136305000000, 0.383246990000000, 0.416666666666667 ] mass: 126.904470 reduced_to: 61 - symbol: I # 100 coordinates: [ 0.611136305000000, 0.383246990000000, 0.416666666666667 ] mass: 126.904470 reduced_to: 61 - symbol: I # 101 coordinates: [ 0.111136305000000, 0.383246990000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 102 coordinates: [ 0.611136305000000, 0.383246990000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 103 coordinates: [ 0.388863695000000, 0.616753010000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 104 coordinates: [ 0.888863695000000, 0.616753010000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 105 coordinates: [ 0.388863695000000, 0.616753010000000, 0.583333333333333 ] mass: 126.904470 reduced_to: 67 - symbol: I # 106 coordinates: [ 0.888863695000000, 0.616753010000000, 0.583333333333333 ] mass: 126.904470 reduced_to: 67 - symbol: I # 107 coordinates: [ 0.388863695000000, 0.616753010000000, 0.916666666666667 ] mass: 126.904470 reduced_to: 67 - symbol: I # 108 coordinates: [ 0.888863695000000, 0.616753010000000, 0.916666666666667 ] mass: 126.904470 reduced_to: 67 - symbol: I # 109 coordinates: [ 0.111136305000000, 0.616753010000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 110 coordinates: [ 0.611136305000000, 0.616753010000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 111 coordinates: [ 0.111136305000000, 0.616753010000000, 0.583333333333333 ] mass: 126.904470 reduced_to: 73 - symbol: I # 112 coordinates: [ 0.611136305000000, 0.616753010000000, 0.583333333333333 ] mass: 126.904470 reduced_to: 73 - symbol: I # 113 coordinates: [ 0.111136305000000, 0.616753010000000, 0.916666666666667 ] mass: 126.904470 reduced_to: 73 - symbol: I # 114 coordinates: [ 0.611136305000000, 0.616753010000000, 0.916666666666667 ] mass: 126.904470 reduced_to: 73 - symbol: I # 115 coordinates: [ 0.388863695000000, 0.383246990000000, 0.083333333333333 ] mass: 126.904470 reduced_to: 79 - symbol: I # 116 coordinates: [ 0.888863695000000, 0.383246990000000, 0.083333333333333 ] mass: 126.904470 reduced_to: 79 - symbol: I # 117 coordinates: [ 0.388863695000000, 0.383246990000000, 0.416666666666667 ] mass: 126.904470 reduced_to: 79 - symbol: I # 118 coordinates: [ 0.888863695000000, 0.383246990000000, 0.416666666666667 ] mass: 126.904470 reduced_to: 79 - symbol: I # 119 coordinates: [ 0.388863695000000, 0.383246990000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 120 coordinates: [ 0.888863695000000, 0.383246990000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 79 - symbol: Cs # 121 coordinates: [ 0.250000000000000, 0.838429640000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 122 coordinates: [ 0.750000000000000, 0.838429640000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 123 coordinates: [ 0.250000000000000, 0.838429640000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 124 coordinates: [ 0.750000000000000, 0.838429640000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 125 coordinates: [ 0.250000000000000, 0.838429640000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 126 coordinates: [ 0.750000000000000, 0.838429640000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 127 coordinates: [ 0.250000000000000, 0.161570360000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 128 coordinates: [ 0.750000000000000, 0.161570360000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 129 coordinates: [ 0.250000000000000, 0.161570360000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 130 coordinates: [ 0.750000000000000, 0.161570360000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 131 coordinates: [ 0.250000000000000, 0.161570360000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 132 coordinates: [ 0.750000000000000, 0.161570360000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 127 - symbol: Cs # 133 coordinates: [ 0.000000000000000, 0.338429640000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 134 coordinates: [ 0.500000000000000, 0.338429640000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 135 coordinates: [ 0.000000000000000, 0.338429640000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 136 coordinates: [ 0.500000000000000, 0.338429640000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 121 - 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