# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f65f5a7d-681c-4622-b737-2d681e02ba67/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 CsTa(CuTe2)2 / Pna2_1 (33) / materials id 505322](https://mdr.nims.go.jp/datasets/c280bb83-305c-453f-b02e-91449084b4fc) ## 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: - [ 8.153781470000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 20.464576709999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.918056700000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.204449050000000, 0.438237300000000, 0.016899620000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.795550950000000, 0.561762700000000, 0.516899620000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.295550950000000, 0.938237300000000, 0.516899620000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.704449050000000, 0.061762700000000, 0.016899620000000 ] mass: 132.905452 - symbol: Ta # 5 coordinates: [ 0.204837070000000, 0.147491860000000, 0.259395290000000 ] mass: 180.947880 - symbol: Ta # 6 coordinates: [ 0.795162930000000, 0.852508140000000, 0.759395290000000 ] mass: 180.947880 - symbol: Ta # 7 coordinates: [ 0.295162930000000, 0.647491860000000, 0.759395290000000 ] mass: 180.947880 - symbol: Ta # 8 coordinates: [ 0.704837070000000, 0.352508140000000, 0.259395290000000 ] mass: 180.947880 - symbol: Cu # 9 coordinates: [ 0.460848620000000, 0.247594130000000, 0.265394600000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.539151380000000, 0.752405870000000, 0.765394600000000 ] mass: 63.546000 - symbol: Cu # 11 coordinates: [ 0.039151380000000, 0.747594130000000, 0.765394600000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.960848620000000, 0.252405870000000, 0.265394600000000 ] mass: 63.546000 - symbol: Cu # 13 coordinates: [ 0.294651330000000, 0.646838110000000, 0.259177280000000 ] mass: 63.546000 - symbol: Cu # 14 coordinates: [ 0.705348670000000, 0.353161890000000, 0.759177280000000 ] mass: 63.546000 - symbol: Cu # 15 coordinates: [ 0.205348670000000, 0.146838110000000, 0.759177280000000 ] mass: 63.546000 - symbol: Cu # 16 coordinates: [ 0.794651330000000, 0.853161890000000, 0.259177280000000 ] mass: 63.546000 - symbol: Te # 17 coordinates: [ 0.468092950000000, 0.143739390000000, 0.514848930000000 ] mass: 127.600000 - symbol: Te # 18 coordinates: [ 0.531907050000000, 0.856260610000000, 0.014848930000000 ] mass: 127.600000 - symbol: Te # 19 coordinates: [ 0.031907050000000, 0.643739390000000, 0.014848930000000 ] mass: 127.600000 - symbol: Te # 20 coordinates: [ 0.968092950000000, 0.356260610000000, 0.514848930000000 ] mass: 127.600000 - symbol: Te # 21 coordinates: [ 0.443334690000000, 0.350597270000000, 0.515279540000000 ] mass: 127.600000 - symbol: Te # 22 coordinates: [ 0.556665310000000, 0.649402730000000, 0.015279540000000 ] mass: 127.600000 - symbol: Te # 23 coordinates: [ 0.056665310000000, 0.850597270000000, 0.015279540000000 ] mass: 127.600000 - symbol: Te # 24 coordinates: [ 0.943334690000000, 0.149402730000000, 0.515279540000000 ] mass: 127.600000 - symbol: Te # 25 coordinates: [ 0.210778520000000, 0.252281090000000, 0.996993440000000 ] mass: 127.600000 - symbol: Te # 26 coordinates: [ 0.789221480000000, 0.747718910000000, 0.496993440000000 ] mass: 127.600000 - symbol: Te # 27 coordinates: [ 0.289221480000000, 0.752281090000000, 0.496993440000000 ] mass: 127.600000 - symbol: Te # 28 coordinates: [ 0.710778520000000, 0.247718910000000, 0.996993440000000 ] mass: 127.600000 - symbol: Te # 29 coordinates: [ 0.191653250000000, 0.043161620000000, 0.007411310000000 ] mass: 127.600000 - symbol: Te # 30 coordinates: [ 0.808346750000000, 0.956838380000000, 0.507411310000000 ] mass: 127.600000 - symbol: Te # 31 coordinates: [ 0.308346750000000, 0.543161620000000, 0.507411310000000 ] mass: 127.600000 - symbol: Te # 32 coordinates: [ 0.691653250000000, 0.456838380000000, 0.007411310000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.122642482347519, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.048864924702369, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.168974386473857 ] # c*unit_cell: lattice: - [ 8.153781470000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 20.464576709999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.918056700000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.204449050000000, 0.438237300000000, 0.016899620000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.795550950000000, 0.561762700000000, 0.516899620000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.295550950000000, 0.938237300000000, 0.516899620000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.704449050000000, 0.061762700000000, 0.016899620000000 ] mass: 132.905452 reduced_to: 4 - symbol: Ta # 5 coordinates: [ 0.204837070000000, 0.147491860000000, 0.259395290000000 ] mass: 180.947880 reduced_to: 5 - symbol: Ta # 6 coordinates: [ 0.795162930000000, 0.852508140000000, 0.759395290000000 ] mass: 180.947880 reduced_to: 6 - symbol: Ta # 7 coordinates: [ 0.295162930000000, 0.647491860000000, 0.759395290000000 ] mass: 180.947880 reduced_to: 7 - symbol: Ta # 8 coordinates: [ 0.704837070000000, 0.352508140000000, 0.259395290000000 ] mass: 180.947880 reduced_to: 8 - symbol: Cu # 9 coordinates: [ 0.460848620000000, 0.247594130000000, 0.265394600000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.539151380000000, 0.752405870000000, 0.765394600000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.039151380000000, 0.747594130000000, 0.765394600000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.960848620000000, 0.252405870000000, 0.265394600000000 ] mass: 63.546000 reduced_to: 12 - symbol: Cu # 13 coordinates: [ 0.294651330000000, 0.646838110000000, 0.259177280000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.705348670000000, 0.353161890000000, 0.759177280000000 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.205348670000000, 0.146838110000000, 0.759177280000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.794651330000000, 0.853161890000000, 0.259177280000000 ] mass: 63.546000 reduced_to: 16 - symbol: Te # 17 coordinates: [ 0.468092950000000, 0.143739390000000, 0.514848930000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.531907050000000, 0.856260610000000, 0.014848930000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.031907050000000, 0.643739390000000, 0.014848930000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.968092950000000, 0.356260610000000, 0.514848930000000 ] mass: 127.600000 reduced_to: 20 - symbol: Te # 21 coordinates: [ 0.443334690000000, 0.350597270000000, 0.515279540000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.556665310000000, 0.649402730000000, 0.015279540000000 ] mass: 127.600000 reduced_to: 22 - symbol: Te # 23 coordinates: [ 0.056665310000000, 0.850597270000000, 0.015279540000000 ] mass: 127.600000 reduced_to: 23 - symbol: Te # 24 coordinates: [ 0.943334690000000, 0.149402730000000, 0.515279540000000 ] mass: 127.600000 reduced_to: 24 - symbol: Te # 25 coordinates: [ 0.210778520000000, 0.252281090000000, 0.996993440000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.789221480000000, 0.747718910000000, 0.496993440000000 ] mass: 127.600000 reduced_to: 26 - symbol: Te # 27 coordinates: [ 0.289221480000000, 0.752281090000000, 0.496993440000000 ] mass: 127.600000 reduced_to: 27 - symbol: Te # 28 coordinates: [ 0.710778520000000, 0.247718910000000, 0.996993440000000 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 29 coordinates: [ 0.191653250000000, 0.043161620000000, 0.007411310000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 30 coordinates: [ 0.808346750000000, 0.956838380000000, 0.507411310000000 ] mass: 127.600000 reduced_to: 30 - symbol: Te # 31 coordinates: [ 0.308346750000000, 0.543161620000000, 0.507411310000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 32 coordinates: [ 0.691653250000000, 0.456838380000000, 0.007411310000000 ] mass: 127.600000 reduced_to: 32supercell: lattice: - [ 16.307562940000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 20.464576709999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.836113400000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.102224525000000, 0.438237300000000, 0.008449810000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.602224525000000, 0.438237300000000, 0.008449810000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.102224525000000, 0.438237300000000, 0.508449810000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.602224525000000, 0.438237300000000, 0.508449810000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.397775475000000, 0.561762700000000, 0.258449810000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.897775475000000, 0.561762700000000, 0.258449810000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.397775475000000, 0.561762700000000, 0.758449810000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.897775475000000, 0.561762700000000, 0.758449810000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.147775475000000, 0.938237300000000, 0.258449810000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.647775475000000, 0.938237300000000, 0.258449810000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.147775475000000, 0.938237300000000, 0.758449810000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.647775475000000, 0.938237300000000, 0.758449810000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.352224525000000, 0.061762700000000, 0.008449810000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.852224525000000, 0.061762700000000, 0.008449810000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.352224525000000, 0.061762700000000, 0.508449810000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.852224525000000, 0.061762700000000, 0.508449810000000 ] mass: 132.905452 reduced_to: 13 - symbol: Ta # 17 coordinates: [ 0.102418535000000, 0.147491860000000, 0.129697645000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 18 coordinates: [ 0.602418535000000, 0.147491860000000, 0.129697645000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 19 coordinates: [ 0.102418535000000, 0.147491860000000, 0.629697645000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 20 coordinates: [ 0.602418535000000, 0.147491860000000, 0.629697645000000 ] mass: 180.947880 reduced_to: 17 - symbol: Ta # 21 coordinates: [ 0.397581465000000, 0.852508140000000, 0.379697645000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 22 coordinates: [ 0.897581465000000, 0.852508140000000, 0.379697645000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 23 coordinates: [ 0.397581465000000, 0.852508140000000, 0.879697645000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 24 coordinates: [ 0.897581465000000, 0.852508140000000, 0.879697645000000 ] mass: 180.947880 reduced_to: 21 - symbol: Ta # 25 coordinates: [ 0.147581465000000, 0.647491860000000, 0.379697645000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 26 coordinates: [ 0.647581465000000, 0.647491860000000, 0.379697645000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 27 coordinates: [ 0.147581465000000, 0.647491860000000, 0.879697645000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 28 coordinates: [ 0.647581465000000, 0.647491860000000, 0.879697645000000 ] mass: 180.947880 reduced_to: 25 - symbol: Ta # 29 coordinates: [ 0.352418535000000, 0.352508140000000, 0.129697645000000 ] mass: 180.947880 reduced_to: 29 - symbol: Ta # 30 coordinates: [ 0.852418535000000, 0.352508140000000, 0.129697645000000 ] mass: 180.947880 reduced_to: 29 - symbol: Ta # 31 coordinates: [ 0.352418535000000, 0.352508140000000, 0.629697645000000 ] mass: 180.947880 reduced_to: 29 - symbol: Ta # 32 coordinates: [ 0.852418535000000, 0.352508140000000, 0.629697645000000 ] mass: 180.947880 reduced_to: 29 - symbol: Cu # 33 coordinates: [ 0.230424310000000, 0.247594130000000, 0.132697300000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 34 coordinates: [ 0.730424310000000, 0.247594130000000, 0.132697300000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 35 coordinates: [ 0.230424310000000, 0.247594130000000, 0.632697300000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 36 coordinates: [ 0.730424310000000, 0.247594130000000, 0.632697300000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 37 coordinates: [ 0.269575690000000, 0.752405870000000, 0.382697300000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.769575690000000, 0.752405870000000, 0.382697300000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.269575690000000, 0.752405870000000, 0.882697300000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 40 coordinates: [ 0.769575690000000, 0.752405870000000, 0.882697300000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 41 coordinates: [ 0.019575690000000, 0.747594130000000, 0.382697300000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 42 coordinates: [ 0.519575690000000, 0.747594130000000, 0.382697300000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 43 coordinates: [ 0.019575690000000, 0.747594130000000, 0.882697300000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 44 coordinates: [ 0.519575690000000, 0.747594130000000, 0.882697300000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 45 coordinates: [ 0.480424310000000, 0.252405870000000, 0.132697300000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 46 coordinates: [ 0.980424310000000, 0.252405870000000, 0.132697300000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 47 coordinates: [ 0.480424310000000, 0.252405870000000, 0.632697300000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 48 coordinates: [ 0.980424310000000, 0.252405870000000, 0.632697300000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 49 coordinates: [ 0.147325665000000, 0.646838110000000, 0.129588640000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 50 coordinates: [ 0.647325665000000, 0.646838110000000, 0.129588640000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 51 coordinates: [ 0.147325665000000, 0.646838110000000, 0.629588640000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 52 coordinates: [ 0.647325665000000, 0.646838110000000, 0.629588640000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 53 coordinates: [ 0.352674335000000, 0.353161890000000, 0.379588640000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 54 coordinates: [ 0.852674335000000, 0.353161890000000, 0.379588640000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 55 coordinates: [ 0.352674335000000, 0.353161890000000, 0.879588640000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 56 coordinates: [ 0.852674335000000, 0.353161890000000, 0.879588640000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 57 coordinates: [ 0.102674335000000, 0.146838110000000, 0.379588640000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 58 coordinates: [ 0.602674335000000, 0.146838110000000, 0.379588640000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 59 coordinates: [ 0.102674335000000, 0.146838110000000, 0.879588640000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 60 coordinates: [ 0.602674335000000, 0.146838110000000, 0.879588640000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 61 coordinates: [ 0.397325665000000, 0.853161890000000, 0.129588640000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 62 coordinates: [ 0.897325665000000, 0.853161890000000, 0.129588640000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 63 coordinates: [ 0.397325665000000, 0.853161890000000, 0.629588640000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 64 coordinates: [ 0.897325665000000, 0.853161890000000, 0.629588640000000 ] mass: 63.546000 reduced_to: 61 - symbol: Te # 65 coordinates: [ 0.234046475000000, 0.143739390000000, 0.257424465000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.734046475000000, 0.143739390000000, 0.257424465000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 67 coordinates: [ 0.234046475000000, 0.143739390000000, 0.757424465000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 68 coordinates: [ 0.734046475000000, 0.143739390000000, 0.757424465000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 69 coordinates: [ 0.265953525000000, 0.856260610000000, 0.007424465000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 70 coordinates: [ 0.765953525000000, 0.856260610000000, 0.007424465000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 71 coordinates: [ 0.265953525000000, 0.856260610000000, 0.507424465000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 72 coordinates: [ 0.765953525000000, 0.856260610000000, 0.507424465000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 73 coordinates: [ 0.015953525000000, 0.643739390000000, 0.007424465000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.515953525000000, 0.643739390000000, 0.007424465000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.015953525000000, 0.643739390000000, 0.507424465000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.515953525000000, 0.643739390000000, 0.507424465000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.484046475000000, 0.356260610000000, 0.257424465000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 78 coordinates: [ 0.984046475000000, 0.356260610000000, 0.257424465000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 79 coordinates: [ 0.484046475000000, 0.356260610000000, 0.757424465000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 80 coordinates: [ 0.984046475000000, 0.356260610000000, 0.757424465000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 81 coordinates: [ 0.221667345000000, 0.350597270000000, 0.257639770000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 82 coordinates: [ 0.721667345000000, 0.350597270000000, 0.257639770000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 83 coordinates: [ 0.221667345000000, 0.350597270000000, 0.757639770000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 84 coordinates: [ 0.721667345000000, 0.350597270000000, 0.757639770000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 85 coordinates: [ 0.278332655000000, 0.649402730000000, 0.007639770000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 86 coordinates: [ 0.778332655000000, 0.649402730000000, 0.007639770000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 87 coordinates: [ 0.278332655000000, 0.649402730000000, 0.507639770000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 88 coordinates: [ 0.778332655000000, 0.649402730000000, 0.507639770000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 89 coordinates: [ 0.028332655000000, 0.850597270000000, 0.007639770000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 90 coordinates: [ 0.528332655000000, 0.850597270000000, 0.007639770000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 91 coordinates: [ 0.028332655000000, 0.850597270000000, 0.507639770000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 92 coordinates: [ 0.528332655000000, 0.850597270000000, 0.507639770000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 93 coordinates: [ 0.471667345000000, 0.149402730000000, 0.257639770000000 ] mass: 127.600000 reduced_to: 93 - symbol: Te # 94 coordinates: [ 0.971667345000000, 0.149402730000000, 0.257639770000000 ] mass: 127.600000 reduced_to: 93 - 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