# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f58dbcb2-9cf2-4d2c-a4b8-84bdd5e4209e/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 Na3SiTe3 / P2_1/c (14) / materials id 17291](https://mdr.nims.go.jp/datasets/934b9963-926e-4560-b53e-0de39a9043a3) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.836964999999999, 0.000000000000000, -0.020844870000000 ] # a - [ 0.000000000000000, 12.596025230000000, 0.000000000000000 ] # b - [ -4.550158420000000, 0.000000000000000, 7.604340940000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.965909660000000, 0.772198920000000, 0.710510110000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.034090340000000, 0.272198920000000, 0.789489890000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.034090340000000, 0.227801080000000, 0.289489890000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.965909660000000, 0.727801080000000, 0.210510110000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.722359310000000, 0.442050310000000, 0.025431340000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.277640690000000, 0.942050310000000, 0.474568660000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.277640690000000, 0.557949690000000, 0.974568660000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.722359310000000, 0.057949690000000, 0.525431340000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.495757300000000, 0.848455110000000, 0.984854240000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.504242700000000, 0.348455110000000, 0.515145760000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.504242700000000, 0.151544890000000, 0.015145760000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.495757300000000, 0.651544890000000, 0.484854240000000 ] mass: 22.989769 - symbol: Si # 13 coordinates: [ 0.146276870000000, 0.990684350000000, 0.031492370000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.853723130000000, 0.490684350000000, 0.468507630000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.853723130000000, 0.009315650000000, 0.968507630000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.146276870000000, 0.509315650000000, 0.531492370000000 ] mass: 28.085500 - symbol: Te # 17 coordinates: [ 0.335576440000000, 0.371326100000000, 0.755391530000000 ] mass: 127.600000 - symbol: Te # 18 coordinates: [ 0.664423560000000, 0.871326100000000, 0.744608470000000 ] mass: 127.600000 - symbol: Te # 19 coordinates: [ 0.664423560000000, 0.628673900000000, 0.244608470000000 ] mass: 127.600000 - symbol: Te # 20 coordinates: [ 0.335576440000000, 0.128673900000000, 0.255391530000000 ] mass: 127.600000 - symbol: Te # 21 coordinates: [ 0.143100970000000, 0.477057710000000, 0.249920270000000 ] mass: 127.600000 - symbol: Te # 22 coordinates: [ 0.856899030000000, 0.977057710000000, 0.250079730000000 ] mass: 127.600000 - symbol: Te # 23 coordinates: [ 0.856899030000000, 0.522942290000000, 0.750079730000000 ] mass: 127.600000 - symbol: Te # 24 coordinates: [ 0.143100970000000, 0.022942290000000, 0.749920270000000 ] mass: 127.600000 - symbol: Te # 25 coordinates: [ 0.253551300000000, 0.694481380000000, 0.639494860000000 ] mass: 127.600000 - symbol: Te # 26 coordinates: [ 0.746448700000000, 0.194481380000000, 0.860505140000000 ] mass: 127.600000 - symbol: Te # 27 coordinates: [ 0.746448700000000, 0.305518620000000, 0.360505140000000 ] mass: 127.600000 - symbol: Te # 28 coordinates: [ 0.253551300000000, 0.805518620000000, 0.139494860000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.113320968265164, 0.000000000000000, 0.067807106754250 ] # a* - [ 0.000000000000000, 0.079390123609652, 0.000000000000000 ] # b* - [ 0.000310633212056, 0.000000000000000, 0.131689707001139 ] # c*unit_cell: lattice: - [ 8.836964999999999, 0.000000000000000, -0.020844870000000 ] # a - [ 0.000000000000000, 12.596025230000000, 0.000000000000000 ] # b - [ -4.550158420000000, 0.000000000000000, 7.604340940000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.965909660000000, 0.772198920000000, 0.710510110000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.034090340000000, 0.272198920000000, 0.789489890000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.034090340000000, 0.227801080000000, 0.289489890000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.965909660000000, 0.727801080000000, 0.210510110000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.722359310000000, 0.442050310000000, 0.025431340000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.277640690000000, 0.942050310000000, 0.474568660000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.277640690000000, 0.557949690000000, 0.974568660000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.722359310000000, 0.057949690000000, 0.525431340000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.495757300000000, 0.848455110000000, 0.984854240000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.504242700000000, 0.348455110000000, 0.515145760000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.504242700000000, 0.151544890000000, 0.015145760000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.495757300000000, 0.651544890000000, 0.484854240000000 ] mass: 22.989769 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.146276870000000, 0.990684350000000, 0.031492370000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.853723130000000, 0.490684350000000, 0.468507630000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.853723130000000, 0.009315650000000, 0.968507630000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.146276870000000, 0.509315650000000, 0.531492370000000 ] mass: 28.085500 reduced_to: 16 - symbol: Te # 17 coordinates: [ 0.335576440000000, 0.371326100000000, 0.755391530000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.664423560000000, 0.871326100000000, 0.744608470000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.664423560000000, 0.628673900000000, 0.244608470000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.335576440000000, 0.128673900000000, 0.255391530000000 ] mass: 127.600000 reduced_to: 20 - symbol: Te # 21 coordinates: [ 0.143100970000000, 0.477057710000000, 0.249920270000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.856899030000000, 0.977057710000000, 0.250079730000000 ] mass: 127.600000 reduced_to: 22 - symbol: Te # 23 coordinates: [ 0.856899030000000, 0.522942290000000, 0.750079730000000 ] mass: 127.600000 reduced_to: 23 - symbol: Te # 24 coordinates: [ 0.143100970000000, 0.022942290000000, 0.749920270000000 ] mass: 127.600000 reduced_to: 24 - symbol: Te # 25 coordinates: [ 0.253551300000000, 0.694481380000000, 0.639494860000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.746448700000000, 0.194481380000000, 0.860505140000000 ] mass: 127.600000 reduced_to: 26 - symbol: Te # 27 coordinates: [ 0.746448700000000, 0.305518620000000, 0.360505140000000 ] mass: 127.600000 reduced_to: 27 - symbol: Te # 28 coordinates: [ 0.253551300000000, 0.805518620000000, 0.139494860000000 ] mass: 127.600000 reduced_to: 28supercell: lattice: - [ 17.673929999999999, 0.000000000000000, -0.041689740000000 ] # a - [ 0.000000000000000, 12.596025230000000, 0.000000000000000 ] # b - [ -9.100316840000000, 0.000000000000000, 15.208681880000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.482954830000000, 0.772198920000000, 0.355255055000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.982954830000000, 0.772198920000000, 0.355255055000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.482954830000000, 0.772198920000000, 0.855255055000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.982954830000000, 0.772198920000000, 0.855255055000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.017045170000000, 0.272198920000000, 0.394744945000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.517045170000000, 0.272198920000000, 0.394744945000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.017045170000000, 0.272198920000000, 0.894744945000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.517045170000000, 0.272198920000000, 0.894744945000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.017045170000000, 0.227801080000000, 0.144744945000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.517045170000000, 0.227801080000000, 0.144744945000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.017045170000000, 0.227801080000000, 0.644744945000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.517045170000000, 0.227801080000000, 0.644744945000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.482954830000000, 0.727801080000000, 0.105255055000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.982954830000000, 0.727801080000000, 0.105255055000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.482954830000000, 0.727801080000000, 0.605255055000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.982954830000000, 0.727801080000000, 0.605255055000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.361179655000000, 0.442050310000000, 0.012715670000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.861179655000000, 0.442050310000000, 0.012715670000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.361179655000000, 0.442050310000000, 0.512715670000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.861179655000000, 0.442050310000000, 0.512715670000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.138820345000000, 0.942050310000000, 0.237284330000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.638820345000000, 0.942050310000000, 0.237284330000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.138820345000000, 0.942050310000000, 0.737284330000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.638820345000000, 0.942050310000000, 0.737284330000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 25 coordinates: [ 0.138820345000000, 0.557949690000000, 0.487284330000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.638820345000000, 0.557949690000000, 0.487284330000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.138820345000000, 0.557949690000000, 0.987284330000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.638820345000000, 0.557949690000000, 0.987284330000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.361179655000000, 0.057949690000000, 0.262715670000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.861179655000000, 0.057949690000000, 0.262715670000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.361179655000000, 0.057949690000000, 0.762715670000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 32 coordinates: [ 0.861179655000000, 0.057949690000000, 0.762715670000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 33 coordinates: [ 0.247878650000000, 0.848455110000000, 0.492427120000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.747878650000000, 0.848455110000000, 0.492427120000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 35 coordinates: [ 0.247878650000000, 0.848455110000000, 0.992427120000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 36 coordinates: [ 0.747878650000000, 0.848455110000000, 0.992427120000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 37 coordinates: [ 0.252121350000000, 0.348455110000000, 0.257572880000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.752121350000000, 0.348455110000000, 0.257572880000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.252121350000000, 0.348455110000000, 0.757572880000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 40 coordinates: [ 0.752121350000000, 0.348455110000000, 0.757572880000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 41 coordinates: [ 0.252121350000000, 0.151544890000000, 0.007572880000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 42 coordinates: [ 0.752121350000000, 0.151544890000000, 0.007572880000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 43 coordinates: [ 0.252121350000000, 0.151544890000000, 0.507572880000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 44 coordinates: [ 0.752121350000000, 0.151544890000000, 0.507572880000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 45 coordinates: [ 0.247878650000000, 0.651544890000000, 0.242427120000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 46 coordinates: [ 0.747878650000000, 0.651544890000000, 0.242427120000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 47 coordinates: [ 0.247878650000000, 0.651544890000000, 0.742427120000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 48 coordinates: [ 0.747878650000000, 0.651544890000000, 0.742427120000000 ] mass: 22.989769 reduced_to: 45 - symbol: Si # 49 coordinates: [ 0.073138435000000, 0.990684350000000, 0.015746185000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 50 coordinates: [ 0.573138435000000, 0.990684350000000, 0.015746185000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 51 coordinates: [ 0.073138435000000, 0.990684350000000, 0.515746185000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 52 coordinates: [ 0.573138435000000, 0.990684350000000, 0.515746185000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 53 coordinates: [ 0.426861565000000, 0.490684350000000, 0.234253815000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 54 coordinates: [ 0.926861565000000, 0.490684350000000, 0.234253815000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 55 coordinates: [ 0.426861565000000, 0.490684350000000, 0.734253815000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 56 coordinates: [ 0.926861565000000, 0.490684350000000, 0.734253815000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 57 coordinates: [ 0.426861565000000, 0.009315650000000, 0.484253815000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 58 coordinates: [ 0.926861565000000, 0.009315650000000, 0.484253815000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 59 coordinates: [ 0.426861565000000, 0.009315650000000, 0.984253815000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 60 coordinates: [ 0.926861565000000, 0.009315650000000, 0.984253815000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 61 coordinates: [ 0.073138435000000, 0.509315650000000, 0.265746185000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 62 coordinates: [ 0.573138435000000, 0.509315650000000, 0.265746185000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 63 coordinates: [ 0.073138435000000, 0.509315650000000, 0.765746185000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 64 coordinates: [ 0.573138435000000, 0.509315650000000, 0.765746185000000 ] mass: 28.085500 reduced_to: 61 - symbol: Te # 65 coordinates: [ 0.167788220000000, 0.371326100000000, 0.377695765000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.667788220000000, 0.371326100000000, 0.377695765000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 67 coordinates: [ 0.167788220000000, 0.371326100000000, 0.877695765000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 68 coordinates: [ 0.667788220000000, 0.371326100000000, 0.877695765000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 69 coordinates: [ 0.332211780000000, 0.871326100000000, 0.372304235000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 70 coordinates: [ 0.832211780000000, 0.871326100000000, 0.372304235000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 71 coordinates: [ 0.332211780000000, 0.871326100000000, 0.872304235000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 72 coordinates: [ 0.832211780000000, 0.871326100000000, 0.872304235000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 73 coordinates: [ 0.332211780000000, 0.628673900000000, 0.122304235000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.832211780000000, 0.628673900000000, 0.122304235000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.332211780000000, 0.628673900000000, 0.622304235000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.832211780000000, 0.628673900000000, 0.622304235000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.167788220000000, 0.128673900000000, 0.127695765000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 78 coordinates: [ 0.667788220000000, 0.128673900000000, 0.127695765000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 79 coordinates: [ 0.167788220000000, 0.128673900000000, 0.627695765000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 80 coordinates: [ 0.667788220000000, 0.128673900000000, 0.627695765000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 81 coordinates: [ 0.071550485000000, 0.477057710000000, 0.124960135000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 82 coordinates: [ 0.571550485000000, 0.477057710000000, 0.124960135000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 83 coordinates: [ 0.071550485000000, 0.477057710000000, 0.624960135000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 84 coordinates: [ 0.571550485000000, 0.477057710000000, 0.624960135000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 85 coordinates: [ 0.428449515000000, 0.977057710000000, 0.125039865000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 86 coordinates: [ 0.928449515000000, 0.977057710000000, 0.125039865000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 87 coordinates: [ 0.428449515000000, 0.977057710000000, 0.625039865000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 88 coordinates: [ 0.928449515000000, 0.977057710000000, 0.625039865000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 89 coordinates: [ 0.428449515000000, 0.522942290000000, 0.375039865000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 90 coordinates: [ 0.928449515000000, 0.522942290000000, 0.375039865000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 91 coordinates: [ 0.428449515000000, 0.522942290000000, 0.875039865000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 92 coordinates: [ 0.928449515000000, 0.522942290000000, 0.875039865000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 93 coordinates: [ 0.071550485000000, 0.022942290000000, 0.374960135000000 ] mass: 127.600000 reduced_to: 93 - symbol: Te # 94 coordinates: [ 0.571550485000000, 0.022942290000000, 0.374960135000000 ] mass: 127.600000 reduced_to: 93 - symbol: Te # 95 coordinates: [ 0.071550485000000, 0.022942290000000, 0.874960135000000 ] mass: 127.600000 reduced_to: 93 - symbol: Te # 96 coordinates: [ 0.571550485000000, 0.022942290000000, 0.874960135000000 ] mass: 127.600000 reduced_to: 93 - symbol: Te # 97 coordinates: [ 0.126775650000000, 0.694481380000000, 0.319747430000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 98 coordinates: [ 0.626775650000000, 0.694481380000000, 0.319747430000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 99 coordinates: [ 0.126775650000000, 0.694481380000000, 0.819747430000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 100 coordinates: [ 0.626775650000000, 0.694481380000000, 0.819747430000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 101 coordinates: [ 0.373224350000000, 0.194481380000000, 0.430252570000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 102 coordinates: [ 0.873224350000000, 0.194481380000000, 0.430252570000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 103 coordinates: [ 0.373224350000000, 0.194481380000000, 0.930252570000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 104 coordinates: [ 0.873224350000000, 0.194481380000000, 0.930252570000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 105 coordinates: [ 0.373224350000000, 0.305518620000000, 0.180252570000000 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 106 coordinates: [ 0.873224350000000, 0.305518620000000, 0.180252570000000 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 107 coordinates: [ 0.373224350000000, 0.305518620000000, 0.680252570000000 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 108 coordinates: [ 0.873224350000000, 0.305518620000000, 0.680252570000000 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 109 coordinates: [ 0.126775650000000, 0.805518620000000, 0.069747430000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 110 coordinates: [ 0.626775650000000, 0.805518620000000, 0.069747430000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 111 coordinates: [ 0.126775650000000, 0.805518620000000, 0.569747430000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 112 coordinates: [ 0.626775650000000, 0.805518620000000, 0.569747430000000 ] mass: 127.600000 reduced_to: 109born_effective_charge:- # 1 (Na) - [ 1.013751090000000, -0.077455640000000, -0.079372750000000 ] - [ -0.168800270000000, 1.387442530000000, 0.305671590000000 ] - [ -0.164559990000000, 0.320024480000000, 0.994016630000000 ]- # 2 (Na) - [ 1.013751090000000, 0.077455640000000, -0.079372750000000 ] - [ 0.168800270000000, 1.387442530000000, -0.305671590000000 ] - [ -0.164559990000000, -0.320024480000000, 0.994016630000000 ]- # 3 (Na) - [ 1.013751090000000, -0.077455640000000, -0.079372750000000 ] - [ -0.168800270000000, 1.387442530000000, 0.305671590000000 ] - [ -0.164559990000000, 0.320024480000000, 0.994016630000000 ]- # 4 (Na) - [ 1.013751090000000, 0.077455640000000, -0.079372750000000 ] - [ 0.168800270000000, 1.387442530000000, -0.305671590000000 ] - [ -0.164559990000000, -0.320024480000000, 0.994016630000000 ]- # 5 (Na) - [ 1.242794050000000, 0.034338190000000, -0.110908540000000 ] - [ -0.090178800000000, 1.031085540000000, 0.147627760000000 ] - [ -0.006413210000000, 0.137919240000000, 1.541871460000000 ]- # 6 (Na) - [ 1.242794050000000, -0.034338190000000, -0.110908540000000 ] - [ 0.090178800000000, 1.031085540000000, -0.147627760000000 ] - [ -0.006413210000000, -0.137919240000000, 1.541871460000000 ]- # 7 (Na) - [ 1.242794050000000, 0.034338190000000, -0.110908540000000 ] - [ -0.090178800000000, 1.031085540000000, 0.147627760000000 ] - [ -0.006413210000000, 0.137919240000000, 1.541871460000000 ]- # 8 (Na) - [ 1.242794050000000, -0.034338190000000, -0.110908540000000 ] - [ 0.090178800000000, 1.031085540000000, -0.147627760000000 ] - [ -0.006413210000000, -0.137919240000000, 1.541871460000000 ]- # 9 (Na) - [ 1.456100250000000, 0.044316820000000, 0.147488450000000 ] - [ 0.070349160000000, 1.279847820000000, 0.073348330000000 ] - [ 0.114959230000000, -0.081775080000000, 1.103805450000000 ]- # 10 (Na) - [ 1.456100250000000, -0.044316820000000, 0.147488450000000 ] - [ -0.070349160000000, 1.279847820000000, -0.073348330000000 ] - [ 0.114959230000000, 0.081775080000000, 1.103805450000000 ]- # 11 (Na) - [ 1.456100250000000, 0.044316820000000, 0.147488450000000 ] - [ 0.070349160000000, 1.279847820000000, 0.073348330000000 ] - [ 0.114959230000000, -0.081775080000000, 1.103805450000000 ]- # 12 (Na) - [ 1.456100250000000, -0.044316820000000, 0.147488450000000 ] - [ -0.070349160000000, 1.279847820000000, -0.073348330000000 ] - [ 0.114959230000000, 0.081775080000000, 1.103805450000000 ]- # 13 (Si) - [ 1.047628010000000, 0.130328250000000, -0.076307040000000 ] - [ -0.017498790000000, 2.158146800000000, 0.112280780000000 ] - [ -0.384569690000000, -0.117967330000000, 1.953109800000000 ]- # 14 (Si) - [ 1.047628010000000, -0.130328250000000, -0.076307040000000 ] - [ 0.017498790000000, 2.158146800000000, -0.112280780000000 ] - [ -0.384569690000000, 0.117967330000000, 1.953109800000000 ]- # 15 (Si) - [ 1.047628010000000, 0.130328250000000, -0.076307040000000 ] - [ -0.017498790000000, 2.158146800000000, 0.112280780000000 ] - [ -0.384569690000000, -0.117967330000000, 1.953109800000000 ]- # 16 (Si) - [ 1.047628010000000, -0.130328250000000, -0.076307040000000 ] - [ 0.017498790000000, 2.158146800000000, -0.112280780000000 ] - [ -0.384569690000000, 0.117967330000000, 1.953109800000000 ]- # 17 (Te) - [ -1.570655220000000, 0.189313560000000, -0.347356100000000 ] - [ 0.250487050000000, -1.818546520000000, 0.783619570000000 ] - [ -0.215623540000000, 0.632693080000000, -2.059830550000000 ]- # 18 (Te) - [ -1.570655220000000, -0.189313560000000, -0.347356100000000 ] - [ -0.250487050000000, -1.818546520000000, -0.783619570000000 ] - [ -0.215623540000000, -0.632693080000000, -2.059830550000000 ]- # 19 (Te) - [ -1.570655220000000, 0.189313560000000, -0.347356100000000 ] - [ 0.250487050000000, -1.818546520000000, 0.783619570000000 ] - [ -0.215623540000000, 0.632693080000000, -2.059830550000000 ]- # 20 (Te) - [ -1.570655220000000, -0.189313560000000, -0.347356100000000 ] - [ -0.250487050000000, -1.818546520000000, -0.783619570000000 ] - [ -0.215623540000000, -0.632693080000000, -2.059830550000000 ]- # 21 (Te) - [ -1.938445910000000, 0.034453610000000, 0.467086940000000 ] - [ -0.048286320000000, -1.555212760000000, -0.132285370000000 ] - [ 0.592514470000000, -0.242830890000000, -1.819865320000000 ]- # 22 (Te) - [ -1.938445910000000, -0.034453610000000, 0.467086940000000 ] - [ 0.048286320000000, -1.555212760000000, 0.132285370000000 ] - [ 0.592514470000000, 0.242830890000000, -1.819865320000000 ]- # 23 (Te) - [ -1.938445910000000, 0.034453610000000, 0.467086940000000 ] - [ -0.048286320000000, -1.555212760000000, -0.132285370000000 ] - [ 0.592514470000000, -0.242830890000000, -1.819865320000000 ]- # 24 (Te) - [ -1.938445910000000, -0.034453610000000, 0.467086940000000 ] - [ 0.048286320000000, -1.555212760000000, 0.132285370000000 ] - [ 0.592514470000000, 0.242830890000000, -1.819865320000000 ]- # 25 (Te) - [ -1.251172260000000, -0.388848240000000, -0.000630950000000 ] - [ -0.386010930000000, -2.482763410000000, -0.349990920000000 ] - [ 0.063692730000000, -0.492436880000000, -1.713107490000000 ]- # 26 (Te) - [ -1.251172260000000, 0.388848240000000, -0.000630950000000 ] - [ 0.386010930000000, -2.482763410000000, 0.349990920000000 ] - [ 0.063692730000000, 0.492436880000000, -1.713107490000000 ]- # 27 (Te) - [ -1.251172260000000, -0.388848240000000, -0.000630950000000 ] - [ -0.386010930000000, -2.482763410000000, -0.349990920000000 ] - [ 0.063692730000000, -0.492436880000000, -1.713107490000000 ]- # 28 (Te) - [ -1.251172260000000, 0.388848240000000, -0.000630950000000 ] - [ 0.386010930000000, -2.482763410000000, 0.349990920000000 ] - [ 0.063692730000000, 0.492436880000000, -1.713107490000000 ]dielectric_constant: - [ 5.941709120000000, 0.000000000000000, 0.097606130000000 ] - 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