# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9a77f652-77aa-4f68-a6f3-a1c970cc28c6/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 TbCsZnTe3 / Cmcm (63) / materials id 638078](https://mdr.nims.go.jp/datasets/5daca760-f513-4614-92ed-6f947f1f5273) ## 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:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.179889630000000, -8.383089360000000, 0.000000000000000 ] # a - [ 2.179889630000000, 8.383089360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.520456200000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 158.925350 - symbol: Cs # 3 coordinates: [ 0.246977030000000, 0.753022970000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.753022970000000, 0.246977030000000, 0.250000000000000 ] mass: 132.905452 - symbol: Zn # 5 coordinates: [ 0.963668280000000, 0.036331720000000, 0.750000000000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.036331720000000, 0.963668280000000, 0.250000000000000 ] mass: 65.380000 - symbol: Te # 7 coordinates: [ 0.438465900000000, 0.561534100000000, 0.250000000000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.877971400000000, 0.122028600000000, 0.941361750000000 ] mass: 127.600000 - symbol: Te # 9 coordinates: [ 0.877971400000000, 0.122028600000000, 0.558638250000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.561534100000000, 0.438465900000000, 0.750000000000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.122028600000000, 0.877971400000000, 0.441361750000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.122028600000000, 0.877971400000000, 0.058638250000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.229369410780673, -0.059643882884722, 0.000000000000000 ] # a* - [ 0.229369410780673, 0.059643882884722, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.086802118131398 ] # c*unit_cell: lattice: - [ 4.359779260000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.766178719999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.520456200000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.500000000000000, 0.253022970000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.000000000000000, 0.246977030000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.753022970000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.746977030000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 6 - symbol: Zn # 9 coordinates: [ 0.000000000000000, 0.036331720000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.500000000000000, 0.463668280000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.500000000000000, 0.536331720000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 12 coordinates: [ 0.000000000000000, 0.963668280000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 10 - symbol: Te # 13 coordinates: [ 0.500000000000000, 0.061534100000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.000000000000000, 0.122028600000000, 0.941361750000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.000000000000000, 0.122028600000000, 0.558638250000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.000000000000000, 0.438465900000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 16 - symbol: Te # 17 coordinates: [ 0.500000000000000, 0.377971400000000, 0.441361750000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.500000000000000, 0.377971400000000, 0.058638250000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.000000000000000, 0.561534100000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 20 coordinates: [ 0.500000000000000, 0.622028600000000, 0.941361750000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 21 coordinates: [ 0.500000000000000, 0.622028600000000, 0.558638250000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 22 coordinates: [ 0.500000000000000, 0.938465900000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 16 - symbol: Te # 23 coordinates: [ 0.000000000000000, 0.877971400000000, 0.441361750000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 24 coordinates: [ 0.000000000000000, 0.877971400000000, 0.058638250000000 ] mass: 127.600000 reduced_to: 18supercell: lattice: - [ 13.079337779999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.766178719999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.040912400000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.333333333333333, 0.500000000000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 3 coordinates: [ 0.666666666666667, 0.500000000000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 5 coordinates: [ 0.333333333333333, 0.500000000000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 6 coordinates: [ 0.666666666666667, 0.500000000000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 8 coordinates: [ 0.333333333333333, 0.500000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 9 coordinates: [ 0.666666666666667, 0.500000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 11 coordinates: [ 0.333333333333333, 0.500000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 12 coordinates: [ 0.666666666666667, 0.500000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 13 coordinates: [ 0.166666666666667, 0.000000000000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 15 coordinates: [ 0.833333333333333, 0.000000000000000, 0.250000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 16 coordinates: [ 0.166666666666667, 0.000000000000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 18 coordinates: [ 0.833333333333333, 0.000000000000000, 0.750000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 19 coordinates: [ 0.166666666666667, 0.000000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 21 coordinates: [ 0.833333333333333, 0.000000000000000, 0.000000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 22 coordinates: [ 0.166666666666667, 0.000000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 24 coordinates: [ 0.833333333333333, 0.000000000000000, 0.500000000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Cs # 25 coordinates: [ 0.166666666666667, 0.253022970000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.500000000000000, 0.253022970000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 27 coordinates: [ 0.833333333333333, 0.253022970000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 28 coordinates: [ 0.166666666666667, 0.253022970000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.500000000000000, 0.253022970000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 30 coordinates: [ 0.833333333333333, 0.253022970000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 31 coordinates: [ 0.000000000000000, 0.246977030000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 32 coordinates: [ 0.333333333333333, 0.246977030000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 33 coordinates: [ 0.666666666666667, 0.246977030000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 34 coordinates: [ 0.000000000000000, 0.246977030000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 35 coordinates: [ 0.333333333333333, 0.246977030000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 36 coordinates: [ 0.666666666666667, 0.246977030000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 37 coordinates: [ 0.000000000000000, 0.753022970000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 38 coordinates: [ 0.333333333333333, 0.753022970000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 39 coordinates: [ 0.666666666666667, 0.753022970000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 40 coordinates: [ 0.000000000000000, 0.753022970000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 41 coordinates: [ 0.333333333333333, 0.753022970000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 42 coordinates: [ 0.666666666666667, 0.753022970000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 43 coordinates: [ 0.166666666666667, 0.746977030000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 44 coordinates: [ 0.500000000000000, 0.746977030000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 45 coordinates: [ 0.833333333333333, 0.746977030000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 46 coordinates: [ 0.166666666666667, 0.746977030000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 47 coordinates: [ 0.500000000000000, 0.746977030000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 48 coordinates: [ 0.833333333333333, 0.746977030000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 31 - symbol: Zn # 49 coordinates: [ 0.000000000000000, 0.036331720000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 50 coordinates: [ 0.333333333333333, 0.036331720000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 51 coordinates: [ 0.666666666666667, 0.036331720000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 52 coordinates: [ 0.000000000000000, 0.036331720000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 53 coordinates: [ 0.333333333333333, 0.036331720000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 54 coordinates: [ 0.666666666666667, 0.036331720000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 55 coordinates: [ 0.166666666666667, 0.463668280000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 56 coordinates: [ 0.500000000000000, 0.463668280000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 57 coordinates: [ 0.833333333333333, 0.463668280000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 58 coordinates: [ 0.166666666666667, 0.463668280000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 59 coordinates: [ 0.500000000000000, 0.463668280000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 60 coordinates: [ 0.833333333333333, 0.463668280000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 61 coordinates: [ 0.166666666666667, 0.536331720000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 62 coordinates: [ 0.500000000000000, 0.536331720000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 63 coordinates: [ 0.833333333333333, 0.536331720000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 64 coordinates: [ 0.166666666666667, 0.536331720000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 65 coordinates: [ 0.500000000000000, 0.536331720000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 66 coordinates: [ 0.833333333333333, 0.536331720000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 49 - symbol: Zn # 67 coordinates: [ 0.000000000000000, 0.963668280000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 68 coordinates: [ 0.333333333333333, 0.963668280000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 69 coordinates: [ 0.666666666666667, 0.963668280000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 70 coordinates: [ 0.000000000000000, 0.963668280000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 71 coordinates: [ 0.333333333333333, 0.963668280000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 72 coordinates: [ 0.666666666666667, 0.963668280000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Te # 73 coordinates: [ 0.166666666666667, 0.061534100000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.500000000000000, 0.061534100000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.833333333333333, 0.061534100000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.166666666666667, 0.061534100000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.500000000000000, 0.061534100000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 78 coordinates: [ 0.833333333333333, 0.061534100000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 79 coordinates: [ 0.000000000000000, 0.122028600000000, 0.470680875000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 80 coordinates: [ 0.333333333333333, 0.122028600000000, 0.470680875000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 81 coordinates: [ 0.666666666666667, 0.122028600000000, 0.470680875000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 82 coordinates: [ 0.000000000000000, 0.122028600000000, 0.970680875000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 83 coordinates: [ 0.333333333333333, 0.122028600000000, 0.970680875000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 84 coordinates: [ 0.666666666666667, 0.122028600000000, 0.970680875000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 85 coordinates: [ 0.000000000000000, 0.122028600000000, 0.279319125000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 86 coordinates: [ 0.333333333333333, 0.122028600000000, 0.279319125000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 87 coordinates: [ 0.666666666666667, 0.122028600000000, 0.279319125000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 88 coordinates: [ 0.000000000000000, 0.122028600000000, 0.779319125000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 89 coordinates: [ 0.333333333333333, 0.122028600000000, 0.779319125000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 90 coordinates: [ 0.666666666666667, 0.122028600000000, 0.779319125000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 91 coordinates: [ 0.000000000000000, 0.438465900000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 92 coordinates: [ 0.333333333333333, 0.438465900000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 93 coordinates: [ 0.666666666666667, 0.438465900000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 94 coordinates: [ 0.000000000000000, 0.438465900000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 95 coordinates: [ 0.333333333333333, 0.438465900000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 96 coordinates: [ 0.666666666666667, 0.438465900000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 97 coordinates: [ 0.166666666666667, 0.377971400000000, 0.220680875000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 98 coordinates: [ 0.500000000000000, 0.377971400000000, 0.220680875000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 99 coordinates: [ 0.833333333333333, 0.377971400000000, 0.220680875000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 100 coordinates: [ 0.166666666666667, 0.377971400000000, 0.720680875000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 101 coordinates: [ 0.500000000000000, 0.377971400000000, 0.720680875000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 102 coordinates: [ 0.833333333333333, 0.377971400000000, 0.720680875000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 103 coordinates: [ 0.166666666666667, 0.377971400000000, 0.029319125000000 ] mass: 127.600000 reduced_to: 103 - symbol: Te # 104 coordinates: [ 0.500000000000000, 0.377971400000000, 0.029319125000000 ] mass: 127.600000 reduced_to: 103 - symbol: Te # 105 coordinates: [ 0.833333333333333, 0.377971400000000, 0.029319125000000 ] mass: 127.600000 reduced_to: 103 - symbol: Te # 106 coordinates: [ 0.166666666666667, 0.377971400000000, 0.529319125000000 ] mass: 127.600000 reduced_to: 103 - symbol: Te # 107 coordinates: [ 0.500000000000000, 0.377971400000000, 0.529319125000000 ] mass: 127.600000 reduced_to: 103 - symbol: Te # 108 coordinates: [ 0.833333333333333, 0.377971400000000, 0.529319125000000 ] mass: 127.600000 reduced_to: 103 - symbol: Te # 109 coordinates: [ 0.000000000000000, 0.561534100000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 110 coordinates: [ 0.333333333333333, 0.561534100000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 111 coordinates: [ 0.666666666666667, 0.561534100000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 112 coordinates: [ 0.000000000000000, 0.561534100000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 113 coordinates: [ 0.333333333333333, 0.561534100000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 114 coordinates: [ 0.666666666666667, 0.561534100000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 115 coordinates: [ 0.166666666666667, 0.622028600000000, 0.470680875000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 116 coordinates: [ 0.500000000000000, 0.622028600000000, 0.470680875000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 117 coordinates: [ 0.833333333333333, 0.622028600000000, 0.470680875000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 118 coordinates: [ 0.166666666666667, 0.622028600000000, 0.970680875000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 119 coordinates: [ 0.500000000000000, 0.622028600000000, 0.970680875000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 120 coordinates: [ 0.833333333333333, 0.622028600000000, 0.970680875000000 ] mass: 127.600000 reduced_to: 79 - symbol: Te # 121 coordinates: [ 0.166666666666667, 0.622028600000000, 0.279319125000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 122 coordinates: [ 0.500000000000000, 0.622028600000000, 0.279319125000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 123 coordinates: [ 0.833333333333333, 0.622028600000000, 0.279319125000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 124 coordinates: [ 0.166666666666667, 0.622028600000000, 0.779319125000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 125 coordinates: [ 0.500000000000000, 0.622028600000000, 0.779319125000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 126 coordinates: [ 0.833333333333333, 0.622028600000000, 0.779319125000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 127 coordinates: [ 0.166666666666667, 0.938465900000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 128 coordinates: [ 0.500000000000000, 0.938465900000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 91 - 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