# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f1305630-8c07-4a59-9dcd-b4930bfb1980/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 Na3AlTe3 / P2_1/c (14) / materials id 9680](https://mdr.nims.go.jp/datasets/895e4647-fc76-40e1-993b-be9e00cc052d) ## 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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.986907000000000, 0.000000000000000, 0.019192630000000 ] # a - [ 0.000000000000000, 7.679081290000000, 0.000000000000000 ] # b - [ -7.880957580000000, 0.000000000000000, 13.984935360000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.947848190000000, 0.482590030000000, 0.224386610000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.052151810000000, 0.982590030000000, 0.275613390000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.052151810000000, 0.517409970000000, 0.775613390000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.947848190000000, 0.017409970000000, 0.724386610000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.722107870000000, 0.500088630000000, 0.395757910000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.277892130000000, 0.000088630000000, 0.104242090000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.277892130000000, 0.499911370000000, 0.604242090000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.722107870000000, 0.999911370000000, 0.895757910000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.322248980000000, 0.502775590000000, 0.098255640000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.677751020000000, 0.002775590000000, 0.401744360000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.677751020000000, 0.497224410000000, 0.901744360000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.322248980000000, 0.997224410000000, 0.598255640000000 ] mass: 22.989769 - symbol: Al # 13 coordinates: [ 0.665374110000000, 0.859811440000000, 0.082227280000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.334625890000000, 0.359811440000000, 0.417772720000000 ] mass: 26.981539 - symbol: Al # 15 coordinates: [ 0.334625890000000, 0.140188560000000, 0.917772720000000 ] mass: 26.981539 - symbol: Al # 16 coordinates: [ 0.665374110000000, 0.640188560000000, 0.582227280000000 ] mass: 26.981539 - symbol: Te # 17 coordinates: [ 0.340936910000000, 0.708207340000000, 0.425948760000000 ] mass: 127.600000 - symbol: Te # 18 coordinates: [ 0.659063090000000, 0.208207340000000, 0.074051240000000 ] mass: 127.600000 - symbol: Te # 19 coordinates: [ 0.659063090000000, 0.291792660000000, 0.574051240000000 ] mass: 127.600000 - symbol: Te # 20 coordinates: [ 0.340936910000000, 0.791792660000000, 0.925948760000000 ] mass: 127.600000 - symbol: Te # 21 coordinates: [ 0.343315820000000, 0.261496670000000, 0.266243260000000 ] mass: 127.600000 - symbol: Te # 22 coordinates: [ 0.656684180000000, 0.761496670000000, 0.233756740000000 ] mass: 127.600000 - symbol: Te # 23 coordinates: [ 0.656684180000000, 0.738503330000000, 0.733756740000000 ] mass: 127.600000 - symbol: Te # 24 coordinates: [ 0.343315820000000, 0.238503330000000, 0.766243260000000 ] mass: 127.600000 - symbol: Te # 25 coordinates: [ 0.959077830000000, 0.739634040000000, 0.074637360000000 ] mass: 127.600000 - symbol: Te # 26 coordinates: [ 0.040922170000000, 0.239634040000000, 0.425362640000000 ] mass: 127.600000 - symbol: Te # 27 coordinates: [ 0.040922170000000, 0.260365960000000, 0.925362640000000 ] mass: 127.600000 - symbol: Te # 28 coordinates: [ 0.959077830000000, 0.760365960000000, 0.574637360000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.125035593573295, 0.000000000000000, 0.070461549057976 ] # a* - [ 0.000000000000000, 0.130223911199148, 0.000000000000000 ] # b* - [ -0.000171596208528, 0.000000000000000, 0.071408814688987 ] # c*unit_cell: lattice: - [ 7.986907000000000, 0.000000000000000, 0.019192630000000 ] # a - [ 0.000000000000000, 7.679081290000000, 0.000000000000000 ] # b - [ -7.880957580000000, 0.000000000000000, 13.984935360000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.947848190000000, 0.482590030000000, 0.224386610000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.052151810000000, 0.982590030000000, 0.275613390000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.052151810000000, 0.517409970000000, 0.775613390000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.947848190000000, 0.017409970000000, 0.724386610000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.722107870000000, 0.500088630000000, 0.395757910000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.277892130000000, 0.000088630000000, 0.104242090000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.277892130000000, 0.499911370000000, 0.604242090000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.722107870000000, 0.999911370000000, 0.895757910000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.322248980000000, 0.502775590000000, 0.098255640000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.677751020000000, 0.002775590000000, 0.401744360000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.677751020000000, 0.497224410000000, 0.901744360000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.322248980000000, 0.997224410000000, 0.598255640000000 ] mass: 22.989769 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.665374110000000, 0.859811440000000, 0.082227280000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.334625890000000, 0.359811440000000, 0.417772720000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 15 coordinates: [ 0.334625890000000, 0.140188560000000, 0.917772720000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 16 coordinates: [ 0.665374110000000, 0.640188560000000, 0.582227280000000 ] mass: 26.981539 reduced_to: 16 - symbol: Te # 17 coordinates: [ 0.340936910000000, 0.708207340000000, 0.425948760000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.659063090000000, 0.208207340000000, 0.074051240000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.659063090000000, 0.291792660000000, 0.574051240000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.340936910000000, 0.791792660000000, 0.925948760000000 ] mass: 127.600000 reduced_to: 20 - symbol: Te # 21 coordinates: [ 0.343315820000000, 0.261496670000000, 0.266243260000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.656684180000000, 0.761496670000000, 0.233756740000000 ] mass: 127.600000 reduced_to: 22 - symbol: Te # 23 coordinates: [ 0.656684180000000, 0.738503330000000, 0.733756740000000 ] mass: 127.600000 reduced_to: 23 - symbol: Te # 24 coordinates: [ 0.343315820000000, 0.238503330000000, 0.766243260000000 ] mass: 127.600000 reduced_to: 24 - symbol: Te # 25 coordinates: [ 0.959077830000000, 0.739634040000000, 0.074637360000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.040922170000000, 0.239634040000000, 0.425362640000000 ] mass: 127.600000 reduced_to: 26 - symbol: Te # 27 coordinates: [ 0.040922170000000, 0.260365960000000, 0.925362640000000 ] mass: 127.600000 reduced_to: 27 - symbol: Te # 28 coordinates: [ 0.959077830000000, 0.760365960000000, 0.574637360000000 ] mass: 127.600000 reduced_to: 28supercell: lattice: - [ 15.973814000000001, 0.000000000000000, 0.038385260000000 ] # a - [ 0.000000000000000, 15.358162580000000, 0.000000000000000 ] # b - [ -7.880957580000000, 0.000000000000000, 13.984935360000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.473924095000000, 0.241295015000000, 0.224386610000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.973924095000000, 0.241295015000000, 0.224386610000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.473924095000000, 0.741295015000000, 0.224386610000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.973924095000000, 0.741295015000000, 0.224386610000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.026075905000000, 0.491295015000000, 0.275613390000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.526075905000000, 0.491295015000000, 0.275613390000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.026075905000000, 0.991295015000000, 0.275613390000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.526075905000000, 0.991295015000000, 0.275613390000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.026075905000000, 0.258704985000000, 0.775613390000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.526075905000000, 0.258704985000000, 0.775613390000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.026075905000000, 0.758704985000000, 0.775613390000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.526075905000000, 0.758704985000000, 0.775613390000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.473924095000000, 0.008704985000000, 0.724386610000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.973924095000000, 0.008704985000000, 0.724386610000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.473924095000000, 0.508704985000000, 0.724386610000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.973924095000000, 0.508704985000000, 0.724386610000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.361053935000000, 0.250044315000000, 0.395757910000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.861053935000000, 0.250044315000000, 0.395757910000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.361053935000000, 0.750044315000000, 0.395757910000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.861053935000000, 0.750044315000000, 0.395757910000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.138946065000000, 0.000044315000000, 0.104242090000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.638946065000000, 0.000044315000000, 0.104242090000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.138946065000000, 0.500044315000000, 0.104242090000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.638946065000000, 0.500044315000000, 0.104242090000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 25 coordinates: [ 0.138946065000000, 0.249955685000000, 0.604242090000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.638946065000000, 0.249955685000000, 0.604242090000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.138946065000000, 0.749955685000000, 0.604242090000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.638946065000000, 0.749955685000000, 0.604242090000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.361053935000000, 0.499955685000000, 0.895757910000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.861053935000000, 0.499955685000000, 0.895757910000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.361053935000000, 0.999955685000000, 0.895757910000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 32 coordinates: [ 0.861053935000000, 0.999955685000000, 0.895757910000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 33 coordinates: [ 0.161124490000000, 0.251387795000000, 0.098255640000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.661124490000000, 0.251387795000000, 0.098255640000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 35 coordinates: [ 0.161124490000000, 0.751387795000000, 0.098255640000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 36 coordinates: [ 0.661124490000000, 0.751387795000000, 0.098255640000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 37 coordinates: [ 0.338875510000000, 0.001387795000000, 0.401744360000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.838875510000000, 0.001387795000000, 0.401744360000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.338875510000000, 0.501387795000000, 0.401744360000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 40 coordinates: [ 0.838875510000000, 0.501387795000000, 0.401744360000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 41 coordinates: [ 0.338875510000000, 0.248612205000000, 0.901744360000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 42 coordinates: [ 0.838875510000000, 0.248612205000000, 0.901744360000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 43 coordinates: [ 0.338875510000000, 0.748612205000000, 0.901744360000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 44 coordinates: [ 0.838875510000000, 0.748612205000000, 0.901744360000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 45 coordinates: [ 0.161124490000000, 0.498612205000000, 0.598255640000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 46 coordinates: [ 0.661124490000000, 0.498612205000000, 0.598255640000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 47 coordinates: [ 0.161124490000000, 0.998612205000000, 0.598255640000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 48 coordinates: [ 0.661124490000000, 0.998612205000000, 0.598255640000000 ] mass: 22.989769 reduced_to: 45 - symbol: Al # 49 coordinates: [ 0.332687055000000, 0.429905720000000, 0.082227280000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 50 coordinates: [ 0.832687055000000, 0.429905720000000, 0.082227280000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 51 coordinates: [ 0.332687055000000, 0.929905720000000, 0.082227280000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 52 coordinates: [ 0.832687055000000, 0.929905720000000, 0.082227280000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 53 coordinates: [ 0.167312945000000, 0.179905720000000, 0.417772720000000 ] mass: 26.981539 reduced_to: 53 - symbol: Al # 54 coordinates: [ 0.667312945000000, 0.179905720000000, 0.417772720000000 ] mass: 26.981539 reduced_to: 53 - symbol: Al # 55 coordinates: [ 0.167312945000000, 0.679905720000000, 0.417772720000000 ] mass: 26.981539 reduced_to: 53 - symbol: Al # 56 coordinates: [ 0.667312945000000, 0.679905720000000, 0.417772720000000 ] mass: 26.981539 reduced_to: 53 - symbol: Al # 57 coordinates: [ 0.167312945000000, 0.070094280000000, 0.917772720000000 ] mass: 26.981539 reduced_to: 57 - symbol: Al # 58 coordinates: [ 0.667312945000000, 0.070094280000000, 0.917772720000000 ] mass: 26.981539 reduced_to: 57 - symbol: Al # 59 coordinates: [ 0.167312945000000, 0.570094280000000, 0.917772720000000 ] mass: 26.981539 reduced_to: 57 - symbol: Al # 60 coordinates: [ 0.667312945000000, 0.570094280000000, 0.917772720000000 ] mass: 26.981539 reduced_to: 57 - symbol: Al # 61 coordinates: [ 0.332687055000000, 0.320094280000000, 0.582227280000000 ] mass: 26.981539 reduced_to: 61 - symbol: Al # 62 coordinates: [ 0.832687055000000, 0.320094280000000, 0.582227280000000 ] mass: 26.981539 reduced_to: 61 - symbol: Al # 63 coordinates: [ 0.332687055000000, 0.820094280000000, 0.582227280000000 ] mass: 26.981539 reduced_to: 61 - symbol: Al # 64 coordinates: [ 0.832687055000000, 0.820094280000000, 0.582227280000000 ] mass: 26.981539 reduced_to: 61 - symbol: Te # 65 coordinates: [ 0.170468455000000, 0.354103670000000, 0.425948760000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.670468455000000, 0.354103670000000, 0.425948760000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 67 coordinates: [ 0.170468455000000, 0.854103670000000, 0.425948760000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 68 coordinates: [ 0.670468455000000, 0.854103670000000, 0.425948760000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 69 coordinates: [ 0.329531545000000, 0.104103670000000, 0.074051240000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 70 coordinates: [ 0.829531545000000, 0.104103670000000, 0.074051240000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 71 coordinates: [ 0.329531545000000, 0.604103670000000, 0.074051240000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 72 coordinates: [ 0.829531545000000, 0.604103670000000, 0.074051240000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 73 coordinates: [ 0.329531545000000, 0.145896330000000, 0.574051240000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.829531545000000, 0.145896330000000, 0.574051240000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.329531545000000, 0.645896330000000, 0.574051240000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.829531545000000, 0.645896330000000, 0.574051240000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.170468455000000, 0.395896330000000, 0.925948760000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 78 coordinates: [ 0.670468455000000, 0.395896330000000, 0.925948760000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 79 coordinates: [ 0.170468455000000, 0.895896330000000, 0.925948760000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 80 coordinates: [ 0.670468455000000, 0.895896330000000, 0.925948760000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 81 coordinates: [ 0.171657910000000, 0.130748335000000, 0.266243260000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 82 coordinates: [ 0.671657910000000, 0.130748335000000, 0.266243260000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 83 coordinates: [ 0.171657910000000, 0.630748335000000, 0.266243260000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 84 coordinates: [ 0.671657910000000, 0.630748335000000, 0.266243260000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 85 coordinates: [ 0.328342090000000, 0.380748335000000, 0.233756740000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 86 coordinates: [ 0.828342090000000, 0.380748335000000, 0.233756740000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 87 coordinates: [ 0.328342090000000, 0.880748335000000, 0.233756740000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 88 coordinates: [ 0.828342090000000, 0.880748335000000, 0.233756740000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 89 coordinates: [ 0.328342090000000, 0.369251665000000, 0.733756740000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 90 coordinates: [ 0.828342090000000, 0.369251665000000, 0.733756740000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 91 coordinates: [ 0.328342090000000, 0.869251665000000, 0.733756740000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 92 coordinates: [ 0.828342090000000, 0.869251665000000, 0.733756740000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 93 coordinates: [ 0.171657910000000, 0.119251665000000, 0.766243260000000 ] mass: 127.600000 reduced_to: 93 - symbol: Te # 94 coordinates: [ 0.671657910000000, 0.119251665000000, 0.766243260000000 ] mass: 127.600000 reduced_to: 93 - symbol: Te # 95 coordinates: [ 0.171657910000000, 0.619251665000000, 0.766243260000000 ] mass: 127.600000 reduced_to: 93 - symbol: Te # 96 coordinates: [ 0.671657910000000, 0.619251665000000, 0.766243260000000 ] mass: 127.600000 reduced_to: 93 - symbol: Te # 97 coordinates: [ 0.479538915000000, 0.369817020000000, 0.074637360000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 98 coordinates: [ 0.979538915000000, 0.369817020000000, 0.074637360000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 99 coordinates: [ 0.479538915000000, 0.869817020000000, 0.074637360000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 100 coordinates: [ 0.979538915000000, 0.869817020000000, 0.074637360000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 101 coordinates: [ 0.020461085000000, 0.119817020000000, 0.425362640000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 102 coordinates: [ 0.520461085000000, 0.119817020000000, 0.425362640000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 103 coordinates: [ 0.020461085000000, 0.619817020000000, 0.425362640000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 104 coordinates: [ 0.520461085000000, 0.619817020000000, 0.425362640000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 105 coordinates: [ 0.020461085000000, 0.130182980000000, 0.925362640000000 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 106 coordinates: [ 0.520461085000000, 0.130182980000000, 0.925362640000000 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 107 coordinates: [ 0.020461085000000, 0.630182980000000, 0.925362640000000 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 108 coordinates: [ 0.520461085000000, 0.630182980000000, 0.925362640000000 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 109 coordinates: [ 0.479538915000000, 0.380182980000000, 0.574637360000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 110 coordinates: [ 0.979538915000000, 0.380182980000000, 0.574637360000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 111 coordinates: [ 0.479538915000000, 0.880182980000000, 0.574637360000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 112 coordinates: [ 0.979538915000000, 0.880182980000000, 0.574637360000000 ] mass: 127.600000 reduced_to: 109born_effective_charge:- # 1 (Na) - [ 1.021939750000000, -0.054547910000000, 0.264018900000000 ] - [ -0.045518840000000, 1.272815010000000, -0.048779440000000 ] - [ 0.261244350000000, -0.089762040000000, 1.365930950000000 ]- # 2 (Na) - [ 1.021939750000000, 0.054547910000000, 0.264018900000000 ] - [ 0.045518840000000, 1.272815010000000, 0.048779440000000 ] - [ 0.261244350000000, 0.089762040000000, 1.365930950000000 ]- # 3 (Na) - [ 1.021939750000000, -0.054547910000000, 0.264018900000000 ] - [ -0.045518840000000, 1.272815010000000, -0.048779440000000 ] - [ 0.261244350000000, -0.089762040000000, 1.365930950000000 ]- # 4 (Na) - [ 1.021939750000000, 0.054547910000000, 0.264018900000000 ] - [ 0.045518840000000, 1.272815010000000, 0.048779440000000 ] - [ 0.261244350000000, 0.089762040000000, 1.365930950000000 ]- # 5 (Na) - [ 1.339967830000000, -0.016259190000000, -0.131578230000000 ] - [ 0.072106310000000, 1.002679830000000, -0.059825860000000 ] - [ -0.120658500000000, -0.108912620000000, 1.232176060000000 ]- # 6 (Na) - [ 1.339967830000000, 0.016259190000000, -0.131578230000000 ] - [ -0.072106310000000, 1.002679830000000, 0.059825860000000 ] - [ -0.120658500000000, 0.108912620000000, 1.232176060000000 ]- # 7 (Na) - [ 1.339967830000000, -0.016259190000000, -0.131578230000000 ] - [ 0.072106310000000, 1.002679830000000, -0.059825860000000 ] - [ -0.120658500000000, -0.108912620000000, 1.232176060000000 ]- # 8 (Na) - [ 1.339967830000000, 0.016259190000000, -0.131578230000000 ] - [ -0.072106310000000, 1.002679830000000, 0.059825860000000 ] - [ -0.120658500000000, 0.108912620000000, 1.232176060000000 ]- # 9 (Na) - [ 1.315403980000000, -0.015366680000000, -0.109533750000000 ] - [ -0.051891330000000, 1.430945510000000, 0.067471980000000 ] - [ -0.108045150000000, -0.064773600000000, 1.192239730000000 ]- # 10 (Na) - [ 1.315403980000000, 0.015366680000000, -0.109533750000000 ] - [ 0.051891330000000, 1.430945510000000, -0.067471980000000 ] - [ -0.108045150000000, 0.064773600000000, 1.192239730000000 ]- # 11 (Na) - [ 1.315403980000000, -0.015366680000000, -0.109533750000000 ] - [ -0.051891330000000, 1.430945510000000, 0.067471980000000 ] - [ -0.108045150000000, -0.064773600000000, 1.192239730000000 ]- # 12 (Na) - [ 1.315403980000000, 0.015366680000000, -0.109533750000000 ] - [ 0.051891330000000, 1.430945510000000, -0.067471980000000 ] - [ -0.108045150000000, 0.064773600000000, 1.192239730000000 ]- # 13 (Al) - [ 2.201716820000000, -0.397355260000000, -0.017700130000000 ] - [ -0.403473060000000, 1.795903900000000, -0.593211330000000 ] - [ -0.048899840000000, -0.596027410000000, 2.231858340000000 ]- # 14 (Al) - [ 2.201716820000000, 0.397355260000000, -0.017700130000000 ] - [ 0.403473060000000, 1.795903900000000, 0.593211330000000 ] - [ -0.048899840000000, 0.596027410000000, 2.231858340000000 ]- # 15 (Al) - [ 2.201716820000000, -0.397355260000000, -0.017700130000000 ] - [ -0.403473060000000, 1.795903900000000, -0.593211330000000 ] - [ -0.048899840000000, -0.596027410000000, 2.231858340000000 ]- # 16 (Al) - [ 2.201716820000000, 0.397355260000000, -0.017700130000000 ] - [ 0.403473060000000, 1.795903900000000, 0.593211330000000 ] - [ -0.048899840000000, 0.596027410000000, 2.231858340000000 ]- # 17 (Te) - [ -1.442964080000000, -0.056638250000000, -0.438219410000000 ] - [ -0.092468940000000, -2.209599760000000, -0.060667530000000 ] - [ -0.436267020000000, -0.094079580000000, -1.964738040000000 ]- # 18 (Te) - [ -1.442964080000000, 0.056638250000000, -0.438219410000000 ] - [ 0.092468940000000, -2.209599760000000, 0.060667530000000 ] - [ -0.436267020000000, 0.094079580000000, -1.964738040000001 ]- # 19 (Te) - [ -1.442964080000000, -0.056638250000000, -0.438219410000000 ] - [ -0.092468940000000, -2.209599760000000, -0.060667530000000 ] - [ -0.436267020000000, -0.094079580000000, -1.964738040000001 ]- # 20 (Te) - [ -1.442964080000000, 0.056638250000000, -0.438219410000000 ] - [ 0.092468940000000, -2.209599760000000, 0.060667530000000 ] - [ -0.436267020000000, 0.094079580000000, -1.964738040000001 ]- # 21 (Te) - [ -1.885539400000000, 0.110639320000000, 0.357238220000000 ] - [ 0.038285520000000, -1.647785610000000, -0.438602650000000 ] - [ 0.507766460000000, -0.403270170000000, -2.427322030000000 ]- # 22 (Te) - [ -1.885539400000001, -0.110639320000000, 0.357238220000000 ] - [ -0.038285520000000, -1.647785610000000, 0.438602650000000 ] - [ 0.507766460000000, 0.403270170000000, -2.427322030000000 ]- # 23 (Te) - [ -1.885539400000001, 0.110639320000000, 0.357238220000000 ] - [ 0.038285520000000, -1.647785610000000, -0.438602650000000 ] - [ 0.507766460000000, -0.403270170000000, -2.427322030000000 ]- # 24 (Te) - [ -1.885539400000001, -0.110639320000000, 0.357238220000000 ] - [ -0.038285520000000, -1.647785610000000, 0.438602650000000 ] - [ 0.507766460000000, 0.403270170000000, -2.427322030000000 ]- # 25 (Te) - [ -2.550524900000000, 0.421737080000000, 0.075774400000000 ] - [ 0.408605130000000, -1.644958870000000, -0.003529970000000 ] - [ -0.055140290000000, 0.050503100000000, -1.630144990000000 ]- # 26 (Te) - [ -2.550524900000000, -0.421737080000000, 0.075774400000000 ] - [ -0.408605130000000, -1.644958870000000, 0.003529970000000 ] - [ -0.055140290000000, -0.050503100000000, -1.630144990000000 ]- # 27 (Te) - [ -2.550524900000000, 0.421737080000000, 0.075774400000000 ] - [ 0.408605130000000, -1.644958870000000, -0.003529970000000 ] - [ -0.055140290000000, 0.050503100000000, -1.630144990000000 ]- # 28 (Te) - [ -2.550524900000000, -0.421737080000000, 0.075774400000000 ] - [ -0.408605130000000, -1.644958870000000, 0.003529970000000 ] - [ -0.055140290000000, -0.050503100000000, -1.630144990000000 ]dielectric_constant: - [ 5.640117760000000, 0.000000000000000, -0.044123590000000 ] - 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