# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8b43e35e-6d02-4f86-9de9-4eb7f49c749e/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 Cs2Te / Pnma (62) / materials id 573763](https://mdr.nims.go.jp/datasets/598a8abe-92c8-4b07-8e8f-589e293c5dcf) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.261133490000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.721406540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.375786470000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.467775210000000, 0.750000000000000, 0.324780330000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.032224790000000, 0.250000000000000, 0.824780330000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.852656740000000, 0.750000000000000, 0.570689750000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.147343260000000, 0.250000000000000, 0.429310250000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.532224790000000, 0.250000000000000, 0.675219670000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.647343260000000, 0.250000000000000, 0.070689750000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.352656740000000, 0.750000000000000, 0.929310250000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.967775210000000, 0.750000000000000, 0.175219670000000 ] mass: 132.905452 - symbol: Te # 9 coordinates: [ 0.244962520000000, 0.250000000000000, 0.116302780000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.255037480000000, 0.750000000000000, 0.616302780000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.744962520000000, 0.250000000000000, 0.383697220000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.755037480000000, 0.750000000000000, 0.883697220000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.107978143396786, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.174782196127598, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.087906010071232 ] # c*unit_cell: lattice: - [ 9.261133490000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.721406540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.375786470000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.467775210000000, 0.750000000000000, 0.324780330000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.032224790000000, 0.250000000000000, 0.824780330000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.852656740000000, 0.750000000000000, 0.570689750000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.147343260000000, 0.250000000000000, 0.429310250000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.532224790000000, 0.250000000000000, 0.675219670000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.647343260000000, 0.250000000000000, 0.070689750000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.352656740000000, 0.750000000000000, 0.929310250000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.967775210000000, 0.750000000000000, 0.175219670000000 ] mass: 132.905452 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.244962520000000, 0.250000000000000, 0.116302780000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.255037480000000, 0.750000000000000, 0.616302780000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.744962520000000, 0.250000000000000, 0.383697220000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 12 coordinates: [ 0.755037480000000, 0.750000000000000, 0.883697220000000 ] mass: 127.600000 reduced_to: 12supercell: lattice: - [ 18.522266980000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.164219620000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.751572939999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.233887605000000, 0.250000000000000, 0.162390165000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.733887605000000, 0.250000000000000, 0.162390165000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.233887605000000, 0.583333333333333, 0.162390165000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.733887605000000, 0.583333333333333, 0.162390165000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.233887605000000, 0.916666666666667, 0.162390165000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.733887605000000, 0.916666666666667, 0.162390165000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.233887605000000, 0.250000000000000, 0.662390165000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.733887605000000, 0.250000000000000, 0.662390165000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.233887605000000, 0.583333333333333, 0.662390165000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.733887605000000, 0.583333333333333, 0.662390165000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 11 coordinates: [ 0.233887605000000, 0.916666666666667, 0.662390165000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 12 coordinates: [ 0.733887605000000, 0.916666666666667, 0.662390165000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 13 coordinates: [ 0.016112395000000, 0.083333333333333, 0.412390165000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.516112395000000, 0.083333333333333, 0.412390165000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.016112395000000, 0.416666666666667, 0.412390165000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.516112395000000, 0.416666666666667, 0.412390165000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 17 coordinates: [ 0.016112395000000, 0.750000000000000, 0.412390165000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 18 coordinates: [ 0.516112395000000, 0.750000000000000, 0.412390165000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 19 coordinates: [ 0.016112395000000, 0.083333333333333, 0.912390165000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 20 coordinates: [ 0.516112395000000, 0.083333333333333, 0.912390165000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 21 coordinates: [ 0.016112395000000, 0.416666666666667, 0.912390165000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 22 coordinates: [ 0.516112395000000, 0.416666666666667, 0.912390165000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 23 coordinates: [ 0.016112395000000, 0.750000000000000, 0.912390165000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 24 coordinates: [ 0.516112395000000, 0.750000000000000, 0.912390165000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 25 coordinates: [ 0.426328370000000, 0.250000000000000, 0.285344875000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.926328370000000, 0.250000000000000, 0.285344875000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 27 coordinates: [ 0.426328370000000, 0.583333333333333, 0.285344875000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 28 coordinates: [ 0.926328370000000, 0.583333333333333, 0.285344875000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.426328370000000, 0.916666666666667, 0.285344875000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 30 coordinates: [ 0.926328370000000, 0.916666666666667, 0.285344875000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 31 coordinates: [ 0.426328370000000, 0.250000000000000, 0.785344875000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 32 coordinates: [ 0.926328370000000, 0.250000000000000, 0.785344875000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 33 coordinates: [ 0.426328370000000, 0.583333333333333, 0.785344875000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 34 coordinates: [ 0.926328370000000, 0.583333333333333, 0.785344875000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 35 coordinates: [ 0.426328370000000, 0.916666666666667, 0.785344875000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 36 coordinates: [ 0.926328370000000, 0.916666666666667, 0.785344875000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 37 coordinates: [ 0.073671630000000, 0.083333333333333, 0.214655125000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 38 coordinates: [ 0.573671630000000, 0.083333333333333, 0.214655125000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 39 coordinates: [ 0.073671630000000, 0.416666666666667, 0.214655125000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 40 coordinates: [ 0.573671630000000, 0.416666666666667, 0.214655125000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 41 coordinates: [ 0.073671630000000, 0.750000000000000, 0.214655125000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 42 coordinates: [ 0.573671630000000, 0.750000000000000, 0.214655125000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 43 coordinates: [ 0.073671630000000, 0.083333333333333, 0.714655125000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 44 coordinates: [ 0.573671630000000, 0.083333333333333, 0.714655125000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 45 coordinates: [ 0.073671630000000, 0.416666666666667, 0.714655125000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 46 coordinates: [ 0.573671630000000, 0.416666666666667, 0.714655125000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 47 coordinates: [ 0.073671630000000, 0.750000000000000, 0.714655125000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 48 coordinates: [ 0.573671630000000, 0.750000000000000, 0.714655125000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 49 coordinates: [ 0.266112395000000, 0.083333333333333, 0.337609835000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 50 coordinates: [ 0.766112395000000, 0.083333333333333, 0.337609835000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 51 coordinates: [ 0.266112395000000, 0.416666666666667, 0.337609835000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 52 coordinates: [ 0.766112395000000, 0.416666666666667, 0.337609835000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 53 coordinates: [ 0.266112395000000, 0.750000000000000, 0.337609835000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 54 coordinates: [ 0.766112395000000, 0.750000000000000, 0.337609835000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 55 coordinates: [ 0.266112395000000, 0.083333333333333, 0.837609835000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 56 coordinates: [ 0.766112395000000, 0.083333333333333, 0.837609835000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 57 coordinates: [ 0.266112395000000, 0.416666666666667, 0.837609835000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 58 coordinates: [ 0.766112395000000, 0.416666666666667, 0.837609835000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 59 coordinates: [ 0.266112395000000, 0.750000000000000, 0.837609835000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 60 coordinates: [ 0.766112395000000, 0.750000000000000, 0.837609835000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 61 coordinates: [ 0.323671630000000, 0.083333333333333, 0.035344875000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 62 coordinates: [ 0.823671630000000, 0.083333333333333, 0.035344875000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 63 coordinates: [ 0.323671630000000, 0.416666666666667, 0.035344875000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 64 coordinates: [ 0.823671630000000, 0.416666666666667, 0.035344875000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 65 coordinates: [ 0.323671630000000, 0.750000000000000, 0.035344875000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 66 coordinates: [ 0.823671630000000, 0.750000000000000, 0.035344875000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 67 coordinates: [ 0.323671630000000, 0.083333333333333, 0.535344875000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 68 coordinates: [ 0.823671630000000, 0.083333333333333, 0.535344875000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 69 coordinates: [ 0.323671630000000, 0.416666666666667, 0.535344875000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 70 coordinates: [ 0.823671630000000, 0.416666666666667, 0.535344875000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 71 coordinates: [ 0.323671630000000, 0.750000000000000, 0.535344875000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 72 coordinates: [ 0.823671630000000, 0.750000000000000, 0.535344875000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 73 coordinates: [ 0.176328370000000, 0.250000000000000, 0.464655125000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 74 coordinates: [ 0.676328370000000, 0.250000000000000, 0.464655125000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 75 coordinates: [ 0.176328370000000, 0.583333333333333, 0.464655125000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 76 coordinates: [ 0.676328370000000, 0.583333333333333, 0.464655125000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 77 coordinates: [ 0.176328370000000, 0.916666666666667, 0.464655125000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 78 coordinates: [ 0.676328370000000, 0.916666666666667, 0.464655125000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 79 coordinates: [ 0.176328370000000, 0.250000000000000, 0.964655125000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 80 coordinates: [ 0.676328370000000, 0.250000000000000, 0.964655125000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 81 coordinates: [ 0.176328370000000, 0.583333333333333, 0.964655125000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 82 coordinates: [ 0.676328370000000, 0.583333333333333, 0.964655125000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 83 coordinates: [ 0.176328370000000, 0.916666666666667, 0.964655125000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 84 coordinates: [ 0.676328370000000, 0.916666666666667, 0.964655125000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 85 coordinates: [ 0.483887605000000, 0.250000000000000, 0.087609835000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 86 coordinates: [ 0.983887605000000, 0.250000000000000, 0.087609835000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 87 coordinates: [ 0.483887605000000, 0.583333333333333, 0.087609835000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 88 coordinates: [ 0.983887605000000, 0.583333333333333, 0.087609835000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 89 coordinates: [ 0.483887605000000, 0.916666666666667, 0.087609835000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 90 coordinates: [ 0.983887605000000, 0.916666666666667, 0.087609835000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 91 coordinates: [ 0.483887605000000, 0.250000000000000, 0.587609835000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 92 coordinates: [ 0.983887605000000, 0.250000000000000, 0.587609835000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 93 coordinates: [ 0.483887605000000, 0.583333333333333, 0.587609835000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 94 coordinates: [ 0.983887605000000, 0.583333333333333, 0.587609835000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 95 coordinates: [ 0.483887605000000, 0.916666666666667, 0.587609835000000 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 96 coordinates: [ 0.983887605000000, 0.916666666666667, 0.587609835000000 ] mass: 132.905452 reduced_to: 85 - symbol: Te # 97 coordinates: [ 0.122481260000000, 0.083333333333333, 0.058151390000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 98 coordinates: [ 0.622481260000000, 0.083333333333333, 0.058151390000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 99 coordinates: [ 0.122481260000000, 0.416666666666667, 0.058151390000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 100 coordinates: [ 0.622481260000000, 0.416666666666667, 0.058151390000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 101 coordinates: [ 0.122481260000000, 0.750000000000000, 0.058151390000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 102 coordinates: [ 0.622481260000000, 0.750000000000000, 0.058151390000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 103 coordinates: [ 0.122481260000000, 0.083333333333333, 0.558151390000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 104 coordinates: [ 0.622481260000000, 0.083333333333333, 0.558151390000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 105 coordinates: [ 0.122481260000000, 0.416666666666667, 0.558151390000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 106 coordinates: [ 0.622481260000000, 0.416666666666667, 0.558151390000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 107 coordinates: [ 0.122481260000000, 0.750000000000000, 0.558151390000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 108 coordinates: [ 0.622481260000000, 0.750000000000000, 0.558151390000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 109 coordinates: [ 0.127518740000000, 0.250000000000000, 0.308151390000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 110 coordinates: [ 0.627518740000000, 0.250000000000000, 0.308151390000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 111 coordinates: [ 0.127518740000000, 0.583333333333333, 0.308151390000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 112 coordinates: [ 0.627518740000000, 0.583333333333333, 0.308151390000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 113 coordinates: [ 0.127518740000000, 0.916666666666667, 0.308151390000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 114 coordinates: [ 0.627518740000000, 0.916666666666667, 0.308151390000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 115 coordinates: [ 0.127518740000000, 0.250000000000000, 0.808151390000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 116 coordinates: [ 0.627518740000000, 0.250000000000000, 0.808151390000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 117 coordinates: [ 0.127518740000000, 0.583333333333333, 0.808151390000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 118 coordinates: [ 0.627518740000000, 0.583333333333333, 0.808151390000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 119 coordinates: [ 0.127518740000000, 0.916666666666667, 0.808151390000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 120 coordinates: [ 0.627518740000000, 0.916666666666667, 0.808151390000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 121 coordinates: [ 0.372481260000000, 0.083333333333333, 0.191848610000000 ] mass: 127.600000 reduced_to: 121 - symbol: Te # 122 coordinates: [ 0.872481260000000, 0.083333333333333, 0.191848610000000 ] mass: 127.600000 reduced_to: 121 - symbol: Te # 123 coordinates: [ 0.372481260000000, 0.416666666666667, 0.191848610000000 ] mass: 127.600000 reduced_to: 121 - symbol: Te # 124 coordinates: [ 0.872481260000000, 0.416666666666667, 0.191848610000000 ] mass: 127.600000 reduced_to: 121 - symbol: Te # 125 coordinates: [ 0.372481260000000, 0.750000000000000, 0.191848610000000 ] mass: 127.600000 reduced_to: 121 - symbol: Te # 126 coordinates: [ 0.872481260000000, 0.750000000000000, 0.191848610000000 ] mass: 127.600000 reduced_to: 121 - symbol: Te # 127 coordinates: [ 0.372481260000000, 0.083333333333333, 0.691848610000000 ] mass: 127.600000 reduced_to: 121 - symbol: Te # 128 coordinates: [ 0.872481260000000, 0.083333333333333, 0.691848610000000 ] mass: 127.600000 reduced_to: 121 - symbol: Te # 129 coordinates: [ 0.372481260000000, 0.416666666666667, 0.691848610000000 ] mass: 127.600000 reduced_to: 121 - symbol: Te # 130 coordinates: [ 0.872481260000000, 0.416666666666667, 0.691848610000000 ] mass: 127.600000 reduced_to: 121 - symbol: Te # 131 coordinates: [ 0.372481260000000, 0.750000000000000, 0.691848610000000 ] mass: 127.600000 reduced_to: 121 - symbol: Te # 132 coordinates: [ 0.872481260000000, 0.750000000000000, 0.691848610000000 ] mass: 127.600000 reduced_to: 121 - symbol: Te # 133 coordinates: [ 0.377518740000000, 0.250000000000000, 0.441848610000000 ] mass: 127.600000 reduced_to: 133 - symbol: Te # 134 coordinates: [ 0.877518740000000, 0.250000000000000, 0.441848610000000 ] mass: 127.600000 reduced_to: 133 - symbol: Te # 135 coordinates: [ 0.377518740000000, 0.583333333333333, 0.441848610000000 ] mass: 127.600000 reduced_to: 133 - symbol: Te # 136 coordinates: [ 0.877518740000000, 0.583333333333333, 0.441848610000000 ] mass: 127.600000 reduced_to: 133 - symbol: Te # 137 coordinates: [ 0.377518740000000, 0.916666666666667, 0.441848610000000 ] mass: 127.600000 reduced_to: 133 - symbol: Te # 138 coordinates: [ 0.877518740000000, 0.916666666666667, 0.441848610000000 ] mass: 127.600000 reduced_to: 133 - 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