# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d950114e-7e6e-41d3-bb84-06f06603db44/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 Cs2Cd3Te4 / Ibam (72) / materials id 567386](https://mdr.nims.go.jp/datasets/6711b911-d03b-4599-a221-e12223216347) ## 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: "Ibam" number: 72 Hall_symbol: "-I 2 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -3.339997550000000, 6.525213250000000, 7.695728145000000 ] # a - [ 3.339997550000000, -6.525213250000000, 7.695728145000000 ] # b - [ 3.339997550000000, 6.525213250000000, -7.695728145000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.377135460000000, 0.231731710000000, 0.608867170000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.877135460000000, 0.268268290000000, 0.145403750000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.122864540000000, 0.731731710000000, 0.854596250000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.622864540000000, 0.768268290000000, 0.391132830000000 ] mass: 132.905452 - symbol: Cd # 5 coordinates: [ 0.478810110000000, 0.750000000000000, 0.728810110000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 7 coordinates: [ 0.978810110000000, 0.250000000000000, 0.728810110000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.021189890000000, 0.750000000000000, 0.271189890000000 ] mass: 112.411000 - symbol: Cd # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.521189890000000, 0.250000000000000, 0.271189890000000 ] mass: 112.411000 - symbol: Te # 11 coordinates: [ 0.770430120000000, 0.413858600000000, 0.903711040000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.729569880000000, 0.633280920000000, 0.643428480000000 ] mass: 127.600000 - symbol: Te # 13 coordinates: [ 0.270430120000000, 0.366719080000000, 0.356571520000000 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.510147560000000, 0.866719080000000, 0.096288960000000 ] mass: 127.600000 - symbol: Te # 15 coordinates: [ 0.229569880000000, 0.586141400000000, 0.096288960000000 ] mass: 127.600000 - symbol: Te # 16 coordinates: [ 0.010147560000000, 0.913858600000000, 0.643428480000000 ] mass: 127.600000 - symbol: Te # 17 coordinates: [ 0.989852440000000, 0.086141400000000, 0.356571520000000 ] mass: 127.600000 - symbol: Te # 18 coordinates: [ 0.489852440000000, 0.133280920000000, 0.903711040000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.076625848205038, 0.064971110020935 ] # a* - [ 0.149700708612795, 0.000000000000000, 0.064971110020935 ] # b* - [ 0.149700708612795, 0.076625848205038, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.679995100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.050426500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.391456290000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.731731710000000, 0.877135460000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.768268290000000, 0.377135460000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.231731710000000, 0.622864540000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.268268290000000, 0.122864540000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.231731710000000, 0.377135460000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.268268290000000, 0.877135460000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.731731710000000, 0.122864540000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 8 coordinates: [ 0.768268290000000, 0.622864540000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.728810110000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.000000000000000, 0.728810110000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.000000000000000, 0.271189890000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.000000000000000, 0.271189890000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 14 - symbol: Cd # 15 coordinates: [ 0.500000000000000, 0.228810110000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 17 coordinates: [ 0.500000000000000, 0.228810110000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 18 coordinates: [ 0.500000000000000, 0.771189890000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 12 - symbol: Cd # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 20 coordinates: [ 0.500000000000000, 0.771189890000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 14 - symbol: Te # 21 coordinates: [ 0.273569760000000, 0.630141280000000, 0.140288840000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.273569760000000, 0.369858720000000, 0.359711160000000 ] mass: 127.600000 reduced_to: 22 - symbol: Te # 23 coordinates: [ 0.726430240000000, 0.630141280000000, 0.640288840000000 ] mass: 127.600000 reduced_to: 23 - symbol: Te # 24 coordinates: [ 0.726430240000000, 0.369858720000000, 0.140288840000000 ] mass: 127.600000 reduced_to: 24 - symbol: Te # 25 coordinates: [ 0.726430240000000, 0.369858720000000, 0.859711160000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.273569760000000, 0.369858720000000, 0.640288840000000 ] mass: 127.600000 reduced_to: 26 - symbol: Te # 27 coordinates: [ 0.726430240000000, 0.630141280000000, 0.359711160000000 ] mass: 127.600000 reduced_to: 27 - symbol: Te # 28 coordinates: [ 0.273569760000000, 0.630141280000000, 0.859711160000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 29 coordinates: [ 0.773569760000000, 0.130141280000000, 0.640288840000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 30 coordinates: [ 0.773569760000000, 0.869858720000000, 0.859711160000000 ] mass: 127.600000 reduced_to: 22 - symbol: Te # 31 coordinates: [ 0.226430240000000, 0.130141280000000, 0.140288840000000 ] mass: 127.600000 reduced_to: 23 - symbol: Te # 32 coordinates: [ 0.226430240000000, 0.869858720000000, 0.640288840000000 ] mass: 127.600000 reduced_to: 24 - symbol: Te # 33 coordinates: [ 0.226430240000000, 0.869858720000000, 0.359711160000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 34 coordinates: [ 0.773569760000000, 0.869858720000000, 0.140288840000000 ] mass: 127.600000 reduced_to: 26 - symbol: Te # 35 coordinates: [ 0.226430240000000, 0.130141280000000, 0.859711160000000 ] mass: 127.600000 reduced_to: 27 - symbol: Te # 36 coordinates: [ 0.773569760000000, 0.130141280000000, 0.359711160000000 ] mass: 127.600000 reduced_to: 28supercell: lattice: - [ 13.359990200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 26.100853000000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.391456290000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.365865855000000, 0.438567730000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.865865855000000, 0.438567730000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.365865855000000, 0.938567730000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.865865855000000, 0.938567730000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.384134145000000, 0.188567730000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.884134145000000, 0.188567730000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.384134145000000, 0.688567730000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.884134145000000, 0.688567730000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.115865855000000, 0.311432270000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.615865855000000, 0.311432270000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.115865855000000, 0.811432270000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.615865855000000, 0.811432270000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.134134145000000, 0.061432270000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.634134145000000, 0.061432270000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.134134145000000, 0.561432270000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.634134145000000, 0.561432270000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 17 coordinates: [ 0.115865855000000, 0.188567730000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 18 coordinates: [ 0.615865855000000, 0.188567730000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 19 coordinates: [ 0.115865855000000, 0.688567730000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 20 coordinates: [ 0.615865855000000, 0.688567730000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 21 coordinates: [ 0.134134145000000, 0.438567730000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 22 coordinates: [ 0.634134145000000, 0.438567730000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 23 coordinates: [ 0.134134145000000, 0.938567730000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 24 coordinates: [ 0.634134145000000, 0.938567730000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 25 coordinates: [ 0.365865855000000, 0.061432270000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 26 coordinates: [ 0.865865855000000, 0.061432270000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 27 coordinates: [ 0.365865855000000, 0.561432270000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 28 coordinates: [ 0.865865855000000, 0.561432270000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 29 coordinates: [ 0.384134145000000, 0.311432270000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 30 coordinates: [ 0.884134145000000, 0.311432270000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 31 coordinates: [ 0.384134145000000, 0.811432270000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 32 coordinates: [ 0.884134145000000, 0.811432270000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cd # 33 coordinates: [ 0.000000000000000, 0.364405055000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 34 coordinates: [ 0.500000000000000, 0.364405055000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 35 coordinates: [ 0.000000000000000, 0.864405055000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 36 coordinates: [ 0.500000000000000, 0.864405055000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 37 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 41 coordinates: [ 0.000000000000000, 0.364405055000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 42 coordinates: [ 0.500000000000000, 0.364405055000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 43 coordinates: [ 0.000000000000000, 0.864405055000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 44 coordinates: [ 0.500000000000000, 0.864405055000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 45 coordinates: [ 0.000000000000000, 0.135594945000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 45 - symbol: Cd # 46 coordinates: [ 0.500000000000000, 0.135594945000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 45 - symbol: Cd # 47 coordinates: [ 0.000000000000000, 0.635594945000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 45 - symbol: Cd # 48 coordinates: [ 0.500000000000000, 0.635594945000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 45 - symbol: Cd # 49 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 50 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 51 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 52 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 53 coordinates: [ 0.000000000000000, 0.135594945000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 53 - symbol: Cd # 54 coordinates: [ 0.500000000000000, 0.135594945000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 53 - symbol: Cd # 55 coordinates: [ 0.000000000000000, 0.635594945000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 53 - symbol: Cd # 56 coordinates: [ 0.500000000000000, 0.635594945000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 53 - symbol: Cd # 57 coordinates: [ 0.250000000000000, 0.114405055000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 58 coordinates: [ 0.750000000000000, 0.114405055000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 59 coordinates: [ 0.250000000000000, 0.614405055000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 60 coordinates: [ 0.750000000000000, 0.614405055000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 65 coordinates: [ 0.250000000000000, 0.114405055000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 66 coordinates: [ 0.750000000000000, 0.114405055000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 67 coordinates: [ 0.250000000000000, 0.614405055000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 68 coordinates: [ 0.750000000000000, 0.614405055000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 69 coordinates: [ 0.250000000000000, 0.385594945000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 45 - symbol: Cd # 70 coordinates: [ 0.750000000000000, 0.385594945000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 45 - symbol: Cd # 71 coordinates: [ 0.250000000000000, 0.885594945000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 45 - symbol: Cd # 72 coordinates: [ 0.750000000000000, 0.885594945000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 45 - symbol: Cd # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 77 coordinates: [ 0.250000000000000, 0.385594945000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 53 - symbol: Cd # 78 coordinates: [ 0.750000000000000, 0.385594945000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 53 - symbol: Cd # 79 coordinates: [ 0.250000000000000, 0.885594945000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 53 - symbol: Cd # 80 coordinates: [ 0.750000000000000, 0.885594945000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 53 - symbol: Te # 81 coordinates: [ 0.136784880000000, 0.315070640000000, 0.140288840000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 82 coordinates: [ 0.636784880000000, 0.315070640000000, 0.140288840000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 83 coordinates: [ 0.136784880000000, 0.815070640000000, 0.140288840000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 84 coordinates: [ 0.636784880000000, 0.815070640000000, 0.140288840000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 85 coordinates: [ 0.136784880000000, 0.184929360000000, 0.359711160000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 86 coordinates: [ 0.636784880000000, 0.184929360000000, 0.359711160000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 87 coordinates: [ 0.136784880000000, 0.684929360000000, 0.359711160000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 88 coordinates: [ 0.636784880000000, 0.684929360000000, 0.359711160000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 89 coordinates: [ 0.363215120000000, 0.315070640000000, 0.640288840000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 90 coordinates: [ 0.863215120000000, 0.315070640000000, 0.640288840000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 91 coordinates: [ 0.363215120000000, 0.815070640000000, 0.640288840000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 92 coordinates: [ 0.863215120000000, 0.815070640000000, 0.640288840000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 93 coordinates: [ 0.363215120000000, 0.184929360000000, 0.140288840000000 ] mass: 127.600000 reduced_to: 93 - symbol: Te # 94 coordinates: [ 0.863215120000000, 0.184929360000000, 0.140288840000000 ] mass: 127.600000 reduced_to: 93 - symbol: Te # 95 coordinates: [ 0.363215120000000, 0.684929360000000, 0.140288840000000 ] mass: 127.600000 reduced_to: 93 - symbol: Te # 96 coordinates: [ 0.863215120000000, 0.684929360000000, 0.140288840000000 ] mass: 127.600000 reduced_to: 93 - symbol: Te # 97 coordinates: [ 0.363215120000000, 0.184929360000000, 0.859711160000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 98 coordinates: [ 0.863215120000000, 0.184929360000000, 0.859711160000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 99 coordinates: [ 0.363215120000000, 0.684929360000000, 0.859711160000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 100 coordinates: [ 0.863215120000000, 0.684929360000000, 0.859711160000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 101 coordinates: [ 0.136784880000000, 0.184929360000000, 0.640288840000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 102 coordinates: [ 0.636784880000000, 0.184929360000000, 0.640288840000000 ] mass: 127.600000 reduced_to: 101 - 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