# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/500e012f-0283-4e55-baca-09707f2256f9/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 CsNb(CuTe2)2 / Pna2_1 (33) / materials id 505321](https://mdr.nims.go.jp/datasets/f11fd4f0-b6c2-4444-8fa9-fcd453d4602a) ## 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: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.134466910000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 20.420336330000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.928924320000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.703032160000000, 0.438025590000000, 0.015569420000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.296967840000000, 0.561974410000000, 0.515569420000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.796967840000000, 0.938025590000000, 0.515569420000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.203032160000000, 0.061974410000000, 0.015569420000000 ] mass: 132.905452 - symbol: Nb # 5 coordinates: [ 0.703709020000000, 0.146521440000000, 0.259338230000000 ] mass: 92.906380 - symbol: Nb # 6 coordinates: [ 0.296290980000000, 0.853478560000000, 0.759338230000000 ] mass: 92.906380 - symbol: Nb # 7 coordinates: [ 0.796290980000000, 0.646521440000000, 0.759338230000000 ] mass: 92.906380 - symbol: Nb # 8 coordinates: [ 0.203709020000000, 0.353478560000000, 0.259338230000000 ] mass: 92.906380 - symbol: Cu # 9 coordinates: [ 0.959778610000000, 0.247656180000000, 0.265891730000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.040221390000000, 0.752343820000000, 0.765891730000000 ] mass: 63.546000 - symbol: Cu # 11 coordinates: [ 0.540221390000000, 0.747656180000000, 0.765891730000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.459778610000000, 0.252343820000000, 0.265891730000000 ] mass: 63.546000 - symbol: Cu # 13 coordinates: [ 0.795739630000000, 0.646437600000000, 0.259067070000000 ] mass: 63.546000 - symbol: Cu # 14 coordinates: [ 0.204260370000000, 0.353562400000000, 0.759067070000000 ] mass: 63.546000 - symbol: Cu # 15 coordinates: [ 0.704260370000000, 0.146437600000000, 0.759067070000000 ] mass: 63.546000 - symbol: Cu # 16 coordinates: [ 0.295739630000000, 0.853562400000000, 0.259067070000000 ] mass: 63.546000 - symbol: Te # 17 coordinates: [ 0.967638610000000, 0.144111550000000, 0.516163980000000 ] mass: 127.600000 - symbol: Te # 18 coordinates: [ 0.032361390000000, 0.855888450000000, 0.016163980000000 ] mass: 127.600000 - symbol: Te # 19 coordinates: [ 0.532361390000000, 0.644111550000000, 0.016163980000000 ] mass: 127.600000 - symbol: Te # 20 coordinates: [ 0.467638610000000, 0.355888450000000, 0.516163980000000 ] mass: 127.600000 - symbol: Te # 21 coordinates: [ 0.941733690000000, 0.350400310000000, 0.516465510000000 ] mass: 127.600000 - symbol: Te # 22 coordinates: [ 0.058266310000000, 0.649599690000000, 0.016465510000000 ] mass: 127.600000 - symbol: Te # 23 coordinates: [ 0.558266310000000, 0.850400310000000, 0.016465510000000 ] mass: 127.600000 - symbol: Te # 24 coordinates: [ 0.441733690000000, 0.149599690000000, 0.516465510000000 ] mass: 127.600000 - symbol: Te # 25 coordinates: [ 0.709655840000000, 0.251809290000000, 0.997560590000000 ] mass: 127.600000 - symbol: Te # 26 coordinates: [ 0.290344160000000, 0.748190710000000, 0.497560590000000 ] mass: 127.600000 - symbol: Te # 27 coordinates: [ 0.790344160000000, 0.751809290000000, 0.497560590000000 ] mass: 127.600000 - symbol: Te # 28 coordinates: [ 0.209655840000000, 0.248190710000000, 0.997560590000000 ] mass: 127.600000 - symbol: Te # 29 coordinates: [ 0.690138110000000, 0.042287980000000, 0.004443480000000 ] mass: 127.600000 - symbol: Te # 30 coordinates: [ 0.309861890000000, 0.957712020000000, 0.504443480000000 ] mass: 127.600000 - symbol: Te # 31 coordinates: [ 0.809861890000000, 0.542287980000000, 0.504443480000000 ] mass: 127.600000 - symbol: Te # 32 coordinates: [ 0.190138110000000, 0.457712020000000, 0.004443480000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.122933685890425, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.048970789894918, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.168664659224390 ] # c*unit_cell: lattice: - [ 8.134466910000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 20.420336330000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.928924320000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.703032160000000, 0.438025590000000, 0.015569420000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.296967840000000, 0.561974410000000, 0.515569420000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.796967840000000, 0.938025590000000, 0.515569420000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.203032160000000, 0.061974410000000, 0.015569420000000 ] mass: 132.905452 reduced_to: 4 - symbol: Nb # 5 coordinates: [ 0.703709020000000, 0.146521440000000, 0.259338230000000 ] mass: 92.906380 reduced_to: 5 - symbol: Nb # 6 coordinates: [ 0.296290980000000, 0.853478560000000, 0.759338230000000 ] mass: 92.906380 reduced_to: 6 - symbol: Nb # 7 coordinates: [ 0.796290980000000, 0.646521440000000, 0.759338230000000 ] mass: 92.906380 reduced_to: 7 - symbol: Nb # 8 coordinates: [ 0.203709020000000, 0.353478560000000, 0.259338230000000 ] mass: 92.906380 reduced_to: 8 - symbol: Cu # 9 coordinates: [ 0.959778610000000, 0.247656180000000, 0.265891730000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.040221390000000, 0.752343820000000, 0.765891730000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.540221390000000, 0.747656180000000, 0.765891730000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.459778610000000, 0.252343820000000, 0.265891730000000 ] mass: 63.546000 reduced_to: 12 - symbol: Cu # 13 coordinates: [ 0.795739630000000, 0.646437600000000, 0.259067070000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.204260370000000, 0.353562400000000, 0.759067070000000 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.704260370000000, 0.146437600000000, 0.759067070000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.295739630000000, 0.853562400000000, 0.259067070000000 ] mass: 63.546000 reduced_to: 16 - symbol: Te # 17 coordinates: [ 0.967638610000000, 0.144111550000000, 0.516163980000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.032361390000000, 0.855888450000000, 0.016163980000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.532361390000000, 0.644111550000000, 0.016163980000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.467638610000000, 0.355888450000000, 0.516163980000000 ] mass: 127.600000 reduced_to: 20 - symbol: Te # 21 coordinates: [ 0.941733690000000, 0.350400310000000, 0.516465510000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.058266310000000, 0.649599690000000, 0.016465510000000 ] mass: 127.600000 reduced_to: 22 - symbol: Te # 23 coordinates: [ 0.558266310000000, 0.850400310000000, 0.016465510000000 ] mass: 127.600000 reduced_to: 23 - symbol: Te # 24 coordinates: [ 0.441733690000000, 0.149599690000000, 0.516465510000000 ] mass: 127.600000 reduced_to: 24 - symbol: Te # 25 coordinates: [ 0.709655840000000, 0.251809290000000, 0.997560590000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.290344160000000, 0.748190710000000, 0.497560590000000 ] mass: 127.600000 reduced_to: 26 - symbol: Te # 27 coordinates: [ 0.790344160000000, 0.751809290000000, 0.497560590000000 ] mass: 127.600000 reduced_to: 27 - symbol: Te # 28 coordinates: [ 0.209655840000000, 0.248190710000000, 0.997560590000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 29 coordinates: [ 0.690138110000000, 0.042287980000000, 0.004443480000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 30 coordinates: [ 0.309861890000000, 0.957712020000000, 0.504443480000000 ] mass: 127.600000 reduced_to: 30 - symbol: Te # 31 coordinates: [ 0.809861890000000, 0.542287980000000, 0.504443480000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 32 coordinates: [ 0.190138110000000, 0.457712020000000, 0.004443480000000 ] mass: 127.600000 reduced_to: 32supercell: lattice: - [ 16.268933820000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 20.420336330000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.857848640000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.351516080000000, 0.438025590000000, 0.007784710000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.851516080000000, 0.438025590000000, 0.007784710000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.351516080000000, 0.438025590000000, 0.507784710000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.851516080000000, 0.438025590000000, 0.507784710000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.148483920000000, 0.561974410000000, 0.257784710000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.648483920000000, 0.561974410000000, 0.257784710000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.148483920000000, 0.561974410000000, 0.757784710000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.648483920000000, 0.561974410000000, 0.757784710000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.398483920000000, 0.938025590000000, 0.257784710000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.898483920000000, 0.938025590000000, 0.257784710000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.398483920000000, 0.938025590000000, 0.757784710000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.898483920000000, 0.938025590000000, 0.757784710000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.101516080000000, 0.061974410000000, 0.007784710000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.601516080000000, 0.061974410000000, 0.007784710000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.101516080000000, 0.061974410000000, 0.507784710000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.601516080000000, 0.061974410000000, 0.507784710000000 ] mass: 132.905452 reduced_to: 13 - symbol: Nb # 17 coordinates: [ 0.351854510000000, 0.146521440000000, 0.129669115000000 ] mass: 92.906380 reduced_to: 17 - symbol: Nb # 18 coordinates: [ 0.851854510000000, 0.146521440000000, 0.129669115000000 ] mass: 92.906380 reduced_to: 17 - symbol: Nb # 19 coordinates: [ 0.351854510000000, 0.146521440000000, 0.629669115000000 ] mass: 92.906380 reduced_to: 17 - symbol: Nb # 20 coordinates: [ 0.851854510000000, 0.146521440000000, 0.629669115000000 ] mass: 92.906380 reduced_to: 17 - symbol: Nb # 21 coordinates: [ 0.148145490000000, 0.853478560000000, 0.379669115000000 ] mass: 92.906380 reduced_to: 21 - symbol: Nb # 22 coordinates: [ 0.648145490000000, 0.853478560000000, 0.379669115000000 ] mass: 92.906380 reduced_to: 21 - symbol: Nb # 23 coordinates: [ 0.148145490000000, 0.853478560000000, 0.879669115000000 ] mass: 92.906380 reduced_to: 21 - symbol: Nb # 24 coordinates: [ 0.648145490000000, 0.853478560000000, 0.879669115000000 ] mass: 92.906380 reduced_to: 21 - symbol: Nb # 25 coordinates: [ 0.398145490000000, 0.646521440000000, 0.379669115000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 26 coordinates: [ 0.898145490000000, 0.646521440000000, 0.379669115000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 27 coordinates: [ 0.398145490000000, 0.646521440000000, 0.879669115000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 28 coordinates: [ 0.898145490000000, 0.646521440000000, 0.879669115000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 29 coordinates: [ 0.101854510000000, 0.353478560000000, 0.129669115000000 ] mass: 92.906380 reduced_to: 29 - symbol: Nb # 30 coordinates: [ 0.601854510000000, 0.353478560000000, 0.129669115000000 ] mass: 92.906380 reduced_to: 29 - symbol: Nb # 31 coordinates: [ 0.101854510000000, 0.353478560000000, 0.629669115000000 ] mass: 92.906380 reduced_to: 29 - symbol: Nb # 32 coordinates: [ 0.601854510000000, 0.353478560000000, 0.629669115000000 ] mass: 92.906380 reduced_to: 29 - symbol: Cu # 33 coordinates: [ 0.479889305000000, 0.247656180000000, 0.132945865000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 34 coordinates: [ 0.979889305000000, 0.247656180000000, 0.132945865000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 35 coordinates: [ 0.479889305000000, 0.247656180000000, 0.632945865000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 36 coordinates: [ 0.979889305000000, 0.247656180000000, 0.632945865000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 37 coordinates: [ 0.020110695000000, 0.752343820000000, 0.382945865000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.520110695000000, 0.752343820000000, 0.382945865000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.020110695000000, 0.752343820000000, 0.882945865000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 40 coordinates: [ 0.520110695000000, 0.752343820000000, 0.882945865000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 41 coordinates: [ 0.270110695000000, 0.747656180000000, 0.382945865000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 42 coordinates: [ 0.770110695000000, 0.747656180000000, 0.382945865000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 43 coordinates: [ 0.270110695000000, 0.747656180000000, 0.882945865000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 44 coordinates: [ 0.770110695000000, 0.747656180000000, 0.882945865000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 45 coordinates: [ 0.229889305000000, 0.252343820000000, 0.132945865000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 46 coordinates: [ 0.729889305000000, 0.252343820000000, 0.132945865000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 47 coordinates: [ 0.229889305000000, 0.252343820000000, 0.632945865000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 48 coordinates: [ 0.729889305000000, 0.252343820000000, 0.632945865000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 49 coordinates: [ 0.397869815000000, 0.646437600000000, 0.129533535000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 50 coordinates: [ 0.897869815000000, 0.646437600000000, 0.129533535000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 51 coordinates: [ 0.397869815000000, 0.646437600000000, 0.629533535000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 52 coordinates: [ 0.897869815000000, 0.646437600000000, 0.629533535000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 53 coordinates: [ 0.102130185000000, 0.353562400000000, 0.379533535000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 54 coordinates: [ 0.602130185000000, 0.353562400000000, 0.379533535000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 55 coordinates: [ 0.102130185000000, 0.353562400000000, 0.879533535000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 56 coordinates: [ 0.602130185000000, 0.353562400000000, 0.879533535000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 57 coordinates: [ 0.352130185000000, 0.146437600000000, 0.379533535000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 58 coordinates: [ 0.852130185000000, 0.146437600000000, 0.379533535000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 59 coordinates: [ 0.352130185000000, 0.146437600000000, 0.879533535000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 60 coordinates: [ 0.852130185000000, 0.146437600000000, 0.879533535000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 61 coordinates: [ 0.147869815000000, 0.853562400000000, 0.129533535000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 62 coordinates: [ 0.647869815000000, 0.853562400000000, 0.129533535000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 63 coordinates: [ 0.147869815000000, 0.853562400000000, 0.629533535000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 64 coordinates: [ 0.647869815000000, 0.853562400000000, 0.629533535000000 ] mass: 63.546000 reduced_to: 61 - symbol: Te # 65 coordinates: [ 0.483819305000000, 0.144111550000000, 0.258081990000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.983819305000000, 0.144111550000000, 0.258081990000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 67 coordinates: [ 0.483819305000000, 0.144111550000000, 0.758081990000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 68 coordinates: [ 0.983819305000000, 0.144111550000000, 0.758081990000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 69 coordinates: [ 0.016180695000000, 0.855888450000000, 0.008081990000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 70 coordinates: [ 0.516180695000000, 0.855888450000000, 0.008081990000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 71 coordinates: [ 0.016180695000000, 0.855888450000000, 0.508081990000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 72 coordinates: [ 0.516180695000000, 0.855888450000000, 0.508081990000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 73 coordinates: [ 0.266180695000000, 0.644111550000000, 0.008081990000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.766180695000000, 0.644111550000000, 0.008081990000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.266180695000000, 0.644111550000000, 0.508081990000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.766180695000000, 0.644111550000000, 0.508081990000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.233819305000000, 0.355888450000000, 0.258081990000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 78 coordinates: [ 0.733819305000000, 0.355888450000000, 0.258081990000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 79 coordinates: [ 0.233819305000000, 0.355888450000000, 0.758081990000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 80 coordinates: [ 0.733819305000000, 0.355888450000000, 0.758081990000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 81 coordinates: [ 0.470866845000000, 0.350400310000000, 0.258232755000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 82 coordinates: [ 0.970866845000000, 0.350400310000000, 0.258232755000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 83 coordinates: [ 0.470866845000000, 0.350400310000000, 0.758232755000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 84 coordinates: [ 0.970866845000000, 0.350400310000000, 0.758232755000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 85 coordinates: [ 0.029133155000000, 0.649599690000000, 0.008232755000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 86 coordinates: [ 0.529133155000000, 0.649599690000000, 0.008232755000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 87 coordinates: [ 0.029133155000000, 0.649599690000000, 0.508232755000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 88 coordinates: [ 0.529133155000000, 0.649599690000000, 0.508232755000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 89 coordinates: [ 0.279133155000000, 0.850400310000000, 0.008232755000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 90 coordinates: [ 0.779133155000000, 0.850400310000000, 0.008232755000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 91 coordinates: [ 0.279133155000000, 0.850400310000000, 0.508232755000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 92 coordinates: [ 0.779133155000000, 0.850400310000000, 0.508232755000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 93 coordinates: [ 0.220866845000000, 0.149599690000000, 0.258232755000000 ] mass: 127.600000 reduced_to: 93 - symbol: Te # 94 coordinates: [ 0.720866845000000, 0.149599690000000, 0.258232755000000 ] mass: 127.600000 reduced_to: 93 - 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