# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d12f7d82-c50d-459a-87c3-f28eaa8c05af/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 KCu3Te2 / C2/m (12) / materials id 541622](https://mdr.nims.go.jp/datasets/c6124186-1fb8-4845-9afb-92aa04bb2c13) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.993205770000000, -2.093289635000000, -0.013145135000000 ] # a - [ 7.993205770000000, 2.093289635000000, -0.013145135000000 ] # b - [ -3.129942530000000, 0.000000000000000, 8.041058010000000 ] # c points: - symbol: K # 1 coordinates: [ 0.863009000000000, 0.863009000000000, 0.949709960000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.136991000000000, 0.136991000000000, 0.050290040000000 ] mass: 39.098300 - symbol: Cu # 3 coordinates: [ 0.419208470000000, 0.419208470000000, 0.399268500000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.580791530000000, 0.580791530000000, 0.600731500000000 ] mass: 63.546000 - symbol: Cu # 5 coordinates: [ 0.305818600000000, 0.305818600000000, 0.529372740000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.694181400000000, 0.694181400000000, 0.470627260000000 ] mass: 63.546000 - symbol: Cu # 7 coordinates: [ 0.056968770000000, 0.056968770000000, 0.418364140000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.943031230000000, 0.943031230000000, 0.581635860000000 ] mass: 63.546000 - symbol: Te # 9 coordinates: [ 0.198357340000000, 0.198357340000000, 0.687735060000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.801642660000000, 0.801642660000000, 0.312264940000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.477156470000000, 0.477156470000000, 0.765773070000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.522843530000000, 0.522843530000000, 0.234226930000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.062593192732153, -0.238858489355679, 0.024364094348929 ] # a* - [ 0.062593192732153, 0.238858489355679, 0.024364094348929 ] # b* - [ 0.000204648683674, 0.000000000000000, 0.124441402782361 ] # c*unit_cell: lattice: - [ 15.986411540000001, 0.000000000000000, -0.026290270000000 ] # a - [ 0.000000000000000, 4.186579270000000, 0.000000000000000 ] # b - [ -3.129942530000000, 0.000000000000000, 8.041058010000000 ] # c points: - symbol: K # 1 coordinates: [ 0.363009000000000, 0.500000000000000, 0.949709960000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.136991000000000, 0.000000000000000, 0.050290040000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.863009000000000, 0.000000000000000, 0.949709960000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.636991000000000, 0.500000000000000, 0.050290040000000 ] mass: 39.098300 reduced_to: 2 - symbol: Cu # 5 coordinates: [ 0.419208470000000, 0.000000000000000, 0.399268500000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.080791530000000, 0.500000000000000, 0.600731500000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.305818600000000, 0.000000000000000, 0.529372740000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.194181400000000, 0.500000000000000, 0.470627260000000 ] mass: 63.546000 reduced_to: 8 - symbol: Cu # 9 coordinates: [ 0.056968770000000, 0.000000000000000, 0.418364140000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.443031230000000, 0.500000000000000, 0.581635860000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.919208470000000, 0.500000000000000, 0.399268500000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 12 coordinates: [ 0.580791530000000, 0.000000000000000, 0.600731500000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 13 coordinates: [ 0.805818600000000, 0.500000000000000, 0.529372740000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 14 coordinates: [ 0.694181400000000, 0.000000000000000, 0.470627260000000 ] mass: 63.546000 reduced_to: 8 - symbol: Cu # 15 coordinates: [ 0.556968770000000, 0.500000000000000, 0.418364140000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 16 coordinates: [ 0.943031230000000, 0.000000000000000, 0.581635860000000 ] mass: 63.546000 reduced_to: 10 - symbol: Te # 17 coordinates: [ 0.198357340000000, 0.000000000000000, 0.687735060000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.301642660000000, 0.500000000000000, 0.312264940000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.477156470000000, 0.000000000000000, 0.765773070000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.022843530000000, 0.500000000000000, 0.234226930000000 ] mass: 127.600000 reduced_to: 20 - symbol: Te # 21 coordinates: [ 0.698357340000000, 0.500000000000000, 0.687735060000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 22 coordinates: [ 0.801642660000000, 0.000000000000000, 0.312264940000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 23 coordinates: [ 0.977156470000000, 0.500000000000000, 0.765773070000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 24 coordinates: [ 0.522843530000000, 0.000000000000000, 0.234226930000000 ] mass: 127.600000 reduced_to: 20supercell: lattice: - [ 15.986411540000001, 0.000000000000000, -0.026290270000000 ] # a - [ 0.000000000000000, 12.559737810000001, 0.000000000000000 ] # b - [ -6.259885060000000, 0.000000000000000, 16.082116020000001 ] # c points: - symbol: K # 1 coordinates: [ 0.363009000000000, 0.166666666666667, 0.474854980000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.363009000000000, 0.500000000000000, 0.474854980000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.363009000000000, 0.833333333333333, 0.474854980000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.363009000000000, 0.166666666666667, 0.974854980000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.363009000000000, 0.500000000000000, 0.974854980000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.363009000000000, 0.833333333333333, 0.974854980000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.136991000000000, 0.000000000000000, 0.025145020000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.136991000000000, 0.333333333333333, 0.025145020000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 9 coordinates: [ 0.136991000000000, 0.666666666666667, 0.025145020000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 10 coordinates: [ 0.136991000000000, 0.000000000000000, 0.525145020000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 11 coordinates: [ 0.136991000000000, 0.333333333333333, 0.525145020000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 12 coordinates: [ 0.136991000000000, 0.666666666666667, 0.525145020000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 13 coordinates: [ 0.863009000000000, 0.000000000000000, 0.474854980000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 14 coordinates: [ 0.863009000000000, 0.333333333333333, 0.474854980000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 15 coordinates: [ 0.863009000000000, 0.666666666666667, 0.474854980000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 16 coordinates: [ 0.863009000000000, 0.000000000000000, 0.974854980000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 17 coordinates: [ 0.863009000000000, 0.333333333333333, 0.974854980000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 18 coordinates: [ 0.863009000000000, 0.666666666666667, 0.974854980000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 19 coordinates: [ 0.636991000000000, 0.166666666666667, 0.025145020000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 20 coordinates: [ 0.636991000000000, 0.500000000000000, 0.025145020000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 21 coordinates: [ 0.636991000000000, 0.833333333333333, 0.025145020000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 22 coordinates: [ 0.636991000000000, 0.166666666666667, 0.525145020000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 23 coordinates: [ 0.636991000000000, 0.500000000000000, 0.525145020000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 24 coordinates: [ 0.636991000000000, 0.833333333333333, 0.525145020000000 ] mass: 39.098300 reduced_to: 7 - symbol: Cu # 25 coordinates: [ 0.419208470000000, 0.000000000000000, 0.199634250000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.419208470000000, 0.333333333333333, 0.199634250000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.419208470000000, 0.666666666666667, 0.199634250000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 28 coordinates: [ 0.419208470000000, 0.000000000000000, 0.699634250000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 29 coordinates: [ 0.419208470000000, 0.333333333333333, 0.699634250000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 30 coordinates: [ 0.419208470000000, 0.666666666666667, 0.699634250000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 31 coordinates: [ 0.080791530000000, 0.166666666666667, 0.300365750000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 32 coordinates: [ 0.080791530000000, 0.500000000000000, 0.300365750000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 33 coordinates: [ 0.080791530000000, 0.833333333333333, 0.300365750000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 34 coordinates: [ 0.080791530000000, 0.166666666666667, 0.800365750000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 35 coordinates: [ 0.080791530000000, 0.500000000000000, 0.800365750000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 36 coordinates: [ 0.080791530000000, 0.833333333333333, 0.800365750000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 37 coordinates: [ 0.305818600000000, 0.000000000000000, 0.264686370000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.305818600000000, 0.333333333333333, 0.264686370000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.305818600000000, 0.666666666666667, 0.264686370000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 40 coordinates: [ 0.305818600000000, 0.000000000000000, 0.764686370000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 41 coordinates: [ 0.305818600000000, 0.333333333333333, 0.764686370000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 42 coordinates: [ 0.305818600000000, 0.666666666666667, 0.764686370000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 43 coordinates: [ 0.194181400000000, 0.166666666666667, 0.235313630000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 44 coordinates: [ 0.194181400000000, 0.500000000000000, 0.235313630000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 45 coordinates: [ 0.194181400000000, 0.833333333333333, 0.235313630000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 46 coordinates: [ 0.194181400000000, 0.166666666666667, 0.735313630000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 47 coordinates: [ 0.194181400000000, 0.500000000000000, 0.735313630000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 48 coordinates: [ 0.194181400000000, 0.833333333333333, 0.735313630000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 49 coordinates: [ 0.056968770000000, 0.000000000000000, 0.209182070000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 50 coordinates: [ 0.056968770000000, 0.333333333333333, 0.209182070000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 51 coordinates: [ 0.056968770000000, 0.666666666666667, 0.209182070000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 52 coordinates: [ 0.056968770000000, 0.000000000000000, 0.709182070000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 53 coordinates: [ 0.056968770000000, 0.333333333333333, 0.709182070000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 54 coordinates: [ 0.056968770000000, 0.666666666666667, 0.709182070000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 55 coordinates: [ 0.443031230000000, 0.166666666666667, 0.290817930000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 56 coordinates: [ 0.443031230000000, 0.500000000000000, 0.290817930000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 57 coordinates: [ 0.443031230000000, 0.833333333333333, 0.290817930000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 58 coordinates: [ 0.443031230000000, 0.166666666666667, 0.790817930000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 59 coordinates: [ 0.443031230000000, 0.500000000000000, 0.790817930000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 60 coordinates: [ 0.443031230000000, 0.833333333333333, 0.790817930000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 61 coordinates: [ 0.919208470000000, 0.166666666666667, 0.199634250000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 62 coordinates: [ 0.919208470000000, 0.500000000000000, 0.199634250000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 63 coordinates: [ 0.919208470000000, 0.833333333333333, 0.199634250000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 64 coordinates: [ 0.919208470000000, 0.166666666666667, 0.699634250000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 65 coordinates: [ 0.919208470000000, 0.500000000000000, 0.699634250000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 66 coordinates: [ 0.919208470000000, 0.833333333333333, 0.699634250000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 67 coordinates: [ 0.580791530000000, 0.000000000000000, 0.300365750000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 68 coordinates: [ 0.580791530000000, 0.333333333333333, 0.300365750000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 69 coordinates: [ 0.580791530000000, 0.666666666666667, 0.300365750000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 70 coordinates: [ 0.580791530000000, 0.000000000000000, 0.800365750000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 71 coordinates: [ 0.580791530000000, 0.333333333333333, 0.800365750000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 72 coordinates: [ 0.580791530000000, 0.666666666666667, 0.800365750000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 73 coordinates: [ 0.805818600000000, 0.166666666666667, 0.264686370000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 74 coordinates: [ 0.805818600000000, 0.500000000000000, 0.264686370000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 75 coordinates: [ 0.805818600000000, 0.833333333333333, 0.264686370000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 76 coordinates: [ 0.805818600000000, 0.166666666666667, 0.764686370000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 77 coordinates: [ 0.805818600000000, 0.500000000000000, 0.764686370000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 78 coordinates: [ 0.805818600000000, 0.833333333333333, 0.764686370000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 79 coordinates: [ 0.694181400000000, 0.000000000000000, 0.235313630000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 80 coordinates: [ 0.694181400000000, 0.333333333333333, 0.235313630000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 81 coordinates: [ 0.694181400000000, 0.666666666666667, 0.235313630000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 82 coordinates: [ 0.694181400000000, 0.000000000000000, 0.735313630000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 83 coordinates: [ 0.694181400000000, 0.333333333333333, 0.735313630000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 84 coordinates: [ 0.694181400000000, 0.666666666666667, 0.735313630000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 85 coordinates: [ 0.556968770000000, 0.166666666666667, 0.209182070000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 86 coordinates: [ 0.556968770000000, 0.500000000000000, 0.209182070000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 87 coordinates: [ 0.556968770000000, 0.833333333333333, 0.209182070000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 88 coordinates: [ 0.556968770000000, 0.166666666666667, 0.709182070000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 89 coordinates: [ 0.556968770000000, 0.500000000000000, 0.709182070000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 90 coordinates: [ 0.556968770000000, 0.833333333333333, 0.709182070000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 91 coordinates: [ 0.943031230000000, 0.000000000000000, 0.290817930000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 92 coordinates: [ 0.943031230000000, 0.333333333333333, 0.290817930000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 93 coordinates: [ 0.943031230000000, 0.666666666666667, 0.290817930000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 94 coordinates: [ 0.943031230000000, 0.000000000000000, 0.790817930000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 95 coordinates: [ 0.943031230000000, 0.333333333333333, 0.790817930000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 96 coordinates: [ 0.943031230000000, 0.666666666666667, 0.790817930000000 ] mass: 63.546000 reduced_to: 55 - symbol: Te # 97 coordinates: [ 0.198357340000000, 0.000000000000000, 0.343867530000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 98 coordinates: [ 0.198357340000000, 0.333333333333333, 0.343867530000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 99 coordinates: [ 0.198357340000000, 0.666666666666667, 0.343867530000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 100 coordinates: [ 0.198357340000000, 0.000000000000000, 0.843867530000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 101 coordinates: [ 0.198357340000000, 0.333333333333333, 0.843867530000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 102 coordinates: [ 0.198357340000000, 0.666666666666667, 0.843867530000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 103 coordinates: [ 0.301642660000000, 0.166666666666667, 0.156132470000000 ] mass: 127.600000 reduced_to: 103 - symbol: Te # 104 coordinates: [ 0.301642660000000, 0.500000000000000, 0.156132470000000 ] mass: 127.600000 reduced_to: 103 - symbol: Te # 105 coordinates: [ 0.301642660000000, 0.833333333333333, 0.156132470000000 ] mass: 127.600000 reduced_to: 103 - symbol: Te # 106 coordinates: [ 0.301642660000000, 0.166666666666667, 0.656132470000000 ] mass: 127.600000 reduced_to: 103 - symbol: Te # 107 coordinates: [ 0.301642660000000, 0.500000000000000, 0.656132470000000 ] mass: 127.600000 reduced_to: 103 - symbol: Te # 108 coordinates: [ 0.301642660000000, 0.833333333333333, 0.656132470000000 ] mass: 127.600000 reduced_to: 103 - symbol: Te # 109 coordinates: [ 0.477156470000000, 0.000000000000000, 0.382886535000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 110 coordinates: [ 0.477156470000000, 0.333333333333333, 0.382886535000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 111 coordinates: [ 0.477156470000000, 0.666666666666667, 0.382886535000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 112 coordinates: [ 0.477156470000000, 0.000000000000000, 0.882886535000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 113 coordinates: [ 0.477156470000000, 0.333333333333333, 0.882886535000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 114 coordinates: [ 0.477156470000000, 0.666666666666667, 0.882886535000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 115 coordinates: [ 0.022843530000000, 0.166666666666667, 0.117113465000000 ] mass: 127.600000 reduced_to: 115 - symbol: Te # 116 coordinates: [ 0.022843530000000, 0.500000000000000, 0.117113465000000 ] mass: 127.600000 reduced_to: 115 - symbol: Te # 117 coordinates: [ 0.022843530000000, 0.833333333333333, 0.117113465000000 ] mass: 127.600000 reduced_to: 115 - symbol: Te # 118 coordinates: [ 0.022843530000000, 0.166666666666667, 0.617113465000000 ] mass: 127.600000 reduced_to: 115 - symbol: Te # 119 coordinates: [ 0.022843530000000, 0.500000000000000, 0.617113465000000 ] mass: 127.600000 reduced_to: 115 - symbol: Te # 120 coordinates: [ 0.022843530000000, 0.833333333333333, 0.617113465000000 ] mass: 127.600000 reduced_to: 115 - symbol: Te # 121 coordinates: [ 0.698357340000000, 0.166666666666667, 0.343867530000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 122 coordinates: [ 0.698357340000000, 0.500000000000000, 0.343867530000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 123 coordinates: [ 0.698357340000000, 0.833333333333333, 0.343867530000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 124 coordinates: [ 0.698357340000000, 0.166666666666667, 0.843867530000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 125 coordinates: [ 0.698357340000000, 0.500000000000000, 0.843867530000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 126 coordinates: [ 0.698357340000000, 0.833333333333333, 0.843867530000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 127 coordinates: [ 0.801642660000000, 0.000000000000000, 0.156132470000000 ] mass: 127.600000 reduced_to: 103 - symbol: Te # 128 coordinates: [ 0.801642660000000, 0.333333333333333, 0.156132470000000 ] mass: 127.600000 reduced_to: 103 - symbol: Te # 129 coordinates: [ 0.801642660000000, 0.666666666666667, 0.156132470000000 ] mass: 127.600000 reduced_to: 103 - symbol: Te # 130 coordinates: [ 0.801642660000000, 0.000000000000000, 0.656132470000000 ] mass: 127.600000 reduced_to: 103 - symbol: Te # 131 coordinates: [ 0.801642660000000, 0.333333333333333, 0.656132470000000 ] mass: 127.600000 reduced_to: 103 - symbol: Te # 132 coordinates: [ 0.801642660000000, 0.666666666666667, 0.656132470000000 ] mass: 127.600000 reduced_to: 103 - symbol: Te # 133 coordinates: [ 0.977156470000000, 0.166666666666667, 0.382886535000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 134 coordinates: [ 0.977156470000000, 0.500000000000000, 0.382886535000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 135 coordinates: [ 0.977156470000000, 0.833333333333333, 0.382886535000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 136 coordinates: [ 0.977156470000000, 0.166666666666667, 0.882886535000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 137 coordinates: [ 0.977156470000000, 0.500000000000000, 0.882886535000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 138 coordinates: [ 0.977156470000000, 0.833333333333333, 0.882886535000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 139 coordinates: [ 0.522843530000000, 0.000000000000000, 0.117113465000000 ] mass: 127.600000 reduced_to: 115 - symbol: Te # 140 coordinates: [ 0.522843530000000, 0.333333333333333, 0.117113465000000 ] mass: 127.600000 reduced_to: 115 - symbol: Te # 141 coordinates: [ 0.522843530000000, 0.666666666666667, 0.117113465000000 ] mass: 127.600000 reduced_to: 115 - symbol: Te # 142 coordinates: [ 0.522843530000000, 0.000000000000000, 0.617113465000000 ] mass: 127.600000 reduced_to: 115 - symbol: Te # 143 coordinates: [ 0.522843530000000, 0.333333333333333, 0.617113465000000 ] mass: 127.600000 reduced_to: 115 - 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