# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c7bc2388-67b8-464c-a844-aeefefd26591/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 Na3GeTe3 / P2_1/c (14) / materials id 16930](https://mdr.nims.go.jp/datasets/23784fba-0a3e-445a-91fe-36ed37c17c8a) ## 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: - [ 8.853544120000000, 0.000000000000000, -0.036160880000000 ] # a - [ 0.000000000000000, 12.702525380000001, 0.000000000000000 ] # b - [ -4.505090900000000, 0.000000000000000, 7.668755710000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.996345130000000, 0.651295080000000, 0.485384420000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.003654870000000, 0.151295080000000, 0.014615580000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.003654870000000, 0.348704920000000, 0.514615580000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.996345130000000, 0.848704920000000, 0.985384420000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.223636570000000, 0.057618710000000, 0.530004290000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.776363430000000, 0.557618710000000, 0.969995710000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.776363430000000, 0.942381290000000, 0.469995710000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.223636570000000, 0.442381290000000, 0.030004290000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.465973960000000, 0.771277870000000, 0.715380370000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.534026040000000, 0.271277870000000, 0.784619630000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.534026040000000, 0.228722130000000, 0.284619630000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.465973960000000, 0.728722130000000, 0.215380370000000 ] mass: 22.989769 - symbol: Ge # 13 coordinates: [ 0.348107280000000, 0.010331110000000, 0.967400890000000 ] mass: 72.640000 - symbol: Ge # 14 coordinates: [ 0.651892720000000, 0.510331110000000, 0.532599110000000 ] mass: 72.640000 - symbol: Ge # 15 coordinates: [ 0.651892720000000, 0.989668890000000, 0.032599110000000 ] mass: 72.640000 - symbol: Ge # 16 coordinates: [ 0.348107280000000, 0.489668890000000, 0.467400890000000 ] mass: 72.640000 - symbol: Te # 17 coordinates: [ 0.245233110000000, 0.200318330000000, 0.860644260000000 ] mass: 127.600000 - symbol: Te # 18 coordinates: [ 0.754766890000000, 0.700318330000000, 0.639355740000000 ] mass: 127.600000 - symbol: Te # 19 coordinates: [ 0.754766890000000, 0.799681670000000, 0.139355740000000 ] mass: 127.600000 - symbol: Te # 20 coordinates: [ 0.245233110000000, 0.299681670000000, 0.360644260000000 ] mass: 127.600000 - symbol: Te # 21 coordinates: [ 0.355423080000000, 0.976105650000000, 0.257242380000000 ] mass: 127.600000 - symbol: Te # 22 coordinates: [ 0.644576920000000, 0.476105650000000, 0.242757620000000 ] mass: 127.600000 - symbol: Te # 23 coordinates: [ 0.644576920000000, 0.023894350000000, 0.742757620000000 ] mass: 127.600000 - symbol: Te # 24 coordinates: [ 0.355423080000000, 0.523894350000000, 0.757242380000000 ] mass: 127.600000 - symbol: Te # 25 coordinates: [ 0.156937440000000, 0.869358080000000, 0.739113440000000 ] mass: 127.600000 - symbol: Te # 26 coordinates: [ 0.843062560000000, 0.369358080000000, 0.760886560000000 ] mass: 127.600000 - symbol: Te # 27 coordinates: [ 0.843062560000000, 0.130641920000000, 0.260886560000000 ] mass: 127.600000 - symbol: Te # 28 coordinates: [ 0.156937440000000, 0.630641920000000, 0.239113440000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.113220778635438, 0.000000000000000, 0.066512732809613 ] # a* - [ 0.000000000000000, 0.078724503205834, 0.000000000000000 ] # b* - [ 0.000533875786968, 0.000000000000000, 0.130712881835898 ] # c*unit_cell: lattice: - [ 8.853544120000000, 0.000000000000000, -0.036160880000000 ] # a - [ 0.000000000000000, 12.702525380000001, 0.000000000000000 ] # b - [ -4.505090900000000, 0.000000000000000, 7.668755710000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.996345130000000, 0.651295080000000, 0.485384420000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.003654870000000, 0.151295080000000, 0.014615580000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.003654870000000, 0.348704920000000, 0.514615580000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.996345130000000, 0.848704920000000, 0.985384420000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.223636570000000, 0.057618710000000, 0.530004290000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.776363430000000, 0.557618710000000, 0.969995710000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.776363430000000, 0.942381290000000, 0.469995710000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.223636570000000, 0.442381290000000, 0.030004290000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.465973960000000, 0.771277870000000, 0.715380370000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.534026040000000, 0.271277870000000, 0.784619630000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.534026040000000, 0.228722130000000, 0.284619630000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.465973960000000, 0.728722130000000, 0.215380370000000 ] mass: 22.989769 reduced_to: 12 - symbol: Ge # 13 coordinates: [ 0.348107280000000, 0.010331110000000, 0.967400890000000 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 14 coordinates: [ 0.651892720000000, 0.510331110000000, 0.532599110000000 ] mass: 72.640000 reduced_to: 14 - symbol: Ge # 15 coordinates: [ 0.651892720000000, 0.989668890000000, 0.032599110000000 ] mass: 72.640000 reduced_to: 15 - symbol: Ge # 16 coordinates: [ 0.348107280000000, 0.489668890000000, 0.467400890000000 ] mass: 72.640000 reduced_to: 16 - symbol: Te # 17 coordinates: [ 0.245233110000000, 0.200318330000000, 0.860644260000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.754766890000000, 0.700318330000000, 0.639355740000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.754766890000000, 0.799681670000000, 0.139355740000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.245233110000000, 0.299681670000000, 0.360644260000000 ] mass: 127.600000 reduced_to: 20 - symbol: Te # 21 coordinates: [ 0.355423080000000, 0.976105650000000, 0.257242380000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.644576920000000, 0.476105650000000, 0.242757620000000 ] mass: 127.600000 reduced_to: 22 - symbol: Te # 23 coordinates: [ 0.644576920000000, 0.023894350000000, 0.742757620000000 ] mass: 127.600000 reduced_to: 23 - symbol: Te # 24 coordinates: [ 0.355423080000000, 0.523894350000000, 0.757242380000000 ] mass: 127.600000 reduced_to: 24 - symbol: Te # 25 coordinates: [ 0.156937440000000, 0.869358080000000, 0.739113440000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.843062560000000, 0.369358080000000, 0.760886560000000 ] mass: 127.600000 reduced_to: 26 - symbol: Te # 27 coordinates: [ 0.843062560000000, 0.130641920000000, 0.260886560000000 ] mass: 127.600000 reduced_to: 27 - symbol: Te # 28 coordinates: [ 0.156937440000000, 0.630641920000000, 0.239113440000000 ] mass: 127.600000 reduced_to: 28supercell: lattice: - [ 17.707088240000001, 0.000000000000000, -0.072321760000000 ] # a - [ 0.000000000000000, 12.702525380000001, 0.000000000000000 ] # b - [ -9.010181800000000, 0.000000000000000, 15.337511420000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.498172565000000, 0.651295080000000, 0.242692210000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.998172565000000, 0.651295080000000, 0.242692210000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.498172565000000, 0.651295080000000, 0.742692210000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.998172565000000, 0.651295080000000, 0.742692210000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.001827435000000, 0.151295080000000, 0.007307790000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.501827435000000, 0.151295080000000, 0.007307790000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.001827435000000, 0.151295080000000, 0.507307790000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.501827435000000, 0.151295080000000, 0.507307790000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.001827435000000, 0.348704920000000, 0.257307790000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.501827435000000, 0.348704920000000, 0.257307790000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.001827435000000, 0.348704920000000, 0.757307790000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.501827435000000, 0.348704920000000, 0.757307790000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.498172565000000, 0.848704920000000, 0.492692210000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.998172565000000, 0.848704920000000, 0.492692210000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.498172565000000, 0.848704920000000, 0.992692210000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.998172565000000, 0.848704920000000, 0.992692210000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.111818285000000, 0.057618710000000, 0.265002145000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.611818285000000, 0.057618710000000, 0.265002145000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.111818285000000, 0.057618710000000, 0.765002145000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.611818285000000, 0.057618710000000, 0.765002145000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.388181715000000, 0.557618710000000, 0.484997855000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.888181715000000, 0.557618710000000, 0.484997855000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.388181715000000, 0.557618710000000, 0.984997855000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.888181715000000, 0.557618710000000, 0.984997855000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 25 coordinates: [ 0.388181715000000, 0.942381290000000, 0.234997855000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.888181715000000, 0.942381290000000, 0.234997855000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.388181715000000, 0.942381290000000, 0.734997855000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.888181715000000, 0.942381290000000, 0.734997855000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.111818285000000, 0.442381290000000, 0.015002145000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.611818285000000, 0.442381290000000, 0.015002145000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.111818285000000, 0.442381290000000, 0.515002145000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 32 coordinates: [ 0.611818285000000, 0.442381290000000, 0.515002145000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 33 coordinates: [ 0.232986980000000, 0.771277870000000, 0.357690185000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.732986980000000, 0.771277870000000, 0.357690185000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 35 coordinates: [ 0.232986980000000, 0.771277870000000, 0.857690185000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 36 coordinates: [ 0.732986980000000, 0.771277870000000, 0.857690185000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 37 coordinates: [ 0.267013020000000, 0.271277870000000, 0.392309815000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.767013020000000, 0.271277870000000, 0.392309815000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.267013020000000, 0.271277870000000, 0.892309815000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 40 coordinates: [ 0.767013020000000, 0.271277870000000, 0.892309815000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 41 coordinates: [ 0.267013020000000, 0.228722130000000, 0.142309815000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 42 coordinates: [ 0.767013020000000, 0.228722130000000, 0.142309815000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 43 coordinates: [ 0.267013020000000, 0.228722130000000, 0.642309815000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 44 coordinates: [ 0.767013020000000, 0.228722130000000, 0.642309815000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 45 coordinates: [ 0.232986980000000, 0.728722130000000, 0.107690185000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 46 coordinates: [ 0.732986980000000, 0.728722130000000, 0.107690185000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 47 coordinates: [ 0.232986980000000, 0.728722130000000, 0.607690185000000 ] mass: 22.989769 reduced_to: 45 - symbol: Na # 48 coordinates: [ 0.732986980000000, 0.728722130000000, 0.607690185000000 ] mass: 22.989769 reduced_to: 45 - symbol: Ge # 49 coordinates: [ 0.174053640000000, 0.010331110000000, 0.483700445000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 50 coordinates: [ 0.674053640000000, 0.010331110000000, 0.483700445000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 51 coordinates: [ 0.174053640000000, 0.010331110000000, 0.983700445000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 52 coordinates: [ 0.674053640000000, 0.010331110000000, 0.983700445000000 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 53 coordinates: [ 0.325946360000000, 0.510331110000000, 0.266299555000000 ] mass: 72.640000 reduced_to: 53 - symbol: Ge # 54 coordinates: [ 0.825946360000000, 0.510331110000000, 0.266299555000000 ] mass: 72.640000 reduced_to: 53 - symbol: Ge # 55 coordinates: [ 0.325946360000000, 0.510331110000000, 0.766299555000000 ] mass: 72.640000 reduced_to: 53 - symbol: Ge # 56 coordinates: [ 0.825946360000000, 0.510331110000000, 0.766299555000000 ] mass: 72.640000 reduced_to: 53 - symbol: Ge # 57 coordinates: [ 0.325946360000000, 0.989668890000000, 0.016299555000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 58 coordinates: [ 0.825946360000000, 0.989668890000000, 0.016299555000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 59 coordinates: [ 0.325946360000000, 0.989668890000000, 0.516299555000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 60 coordinates: [ 0.825946360000000, 0.989668890000000, 0.516299555000000 ] mass: 72.640000 reduced_to: 57 - symbol: Ge # 61 coordinates: [ 0.174053640000000, 0.489668890000000, 0.233700445000000 ] mass: 72.640000 reduced_to: 61 - symbol: Ge # 62 coordinates: [ 0.674053640000000, 0.489668890000000, 0.233700445000000 ] mass: 72.640000 reduced_to: 61 - symbol: Ge # 63 coordinates: [ 0.174053640000000, 0.489668890000000, 0.733700445000000 ] mass: 72.640000 reduced_to: 61 - symbol: Ge # 64 coordinates: [ 0.674053640000000, 0.489668890000000, 0.733700445000000 ] mass: 72.640000 reduced_to: 61 - symbol: Te # 65 coordinates: [ 0.122616555000000, 0.200318330000000, 0.430322130000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.622616555000000, 0.200318330000000, 0.430322130000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 67 coordinates: [ 0.122616555000000, 0.200318330000000, 0.930322130000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 68 coordinates: [ 0.622616555000000, 0.200318330000000, 0.930322130000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 69 coordinates: [ 0.377383445000000, 0.700318330000000, 0.319677870000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 70 coordinates: [ 0.877383445000000, 0.700318330000000, 0.319677870000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 71 coordinates: [ 0.377383445000000, 0.700318330000000, 0.819677870000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 72 coordinates: [ 0.877383445000000, 0.700318330000000, 0.819677870000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 73 coordinates: [ 0.377383445000000, 0.799681670000000, 0.069677870000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.877383445000000, 0.799681670000000, 0.069677870000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.377383445000000, 0.799681670000000, 0.569677870000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.877383445000000, 0.799681670000000, 0.569677870000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.122616555000000, 0.299681670000000, 0.180322130000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 78 coordinates: [ 0.622616555000000, 0.299681670000000, 0.180322130000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 79 coordinates: [ 0.122616555000000, 0.299681670000000, 0.680322130000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 80 coordinates: [ 0.622616555000000, 0.299681670000000, 0.680322130000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 81 coordinates: [ 0.177711540000000, 0.976105650000000, 0.128621190000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 82 coordinates: [ 0.677711540000000, 0.976105650000000, 0.128621190000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 83 coordinates: [ 0.177711540000000, 0.976105650000000, 0.628621190000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 84 coordinates: [ 0.677711540000000, 0.976105650000000, 0.628621190000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 85 coordinates: [ 0.322288460000000, 0.476105650000000, 0.121378810000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 86 coordinates: [ 0.822288460000000, 0.476105650000000, 0.121378810000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 87 coordinates: [ 0.322288460000000, 0.476105650000000, 0.621378810000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 88 coordinates: [ 0.822288460000000, 0.476105650000000, 0.621378810000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 89 coordinates: [ 0.322288460000000, 0.023894350000000, 0.371378810000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 90 coordinates: [ 0.822288460000000, 0.023894350000000, 0.371378810000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 91 coordinates: [ 0.322288460000000, 0.023894350000000, 0.871378810000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 92 coordinates: [ 0.822288460000000, 0.023894350000000, 0.871378810000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 93 coordinates: [ 0.177711540000000, 0.523894350000000, 0.378621190000000 ] mass: 127.600000 reduced_to: 93 - symbol: Te # 94 coordinates: [ 0.677711540000000, 0.523894350000000, 0.378621190000000 ] mass: 127.600000 reduced_to: 93 - symbol: Te # 95 coordinates: [ 0.177711540000000, 0.523894350000000, 0.878621190000000 ] mass: 127.600000 reduced_to: 93 - symbol: Te # 96 coordinates: [ 0.677711540000000, 0.523894350000000, 0.878621190000000 ] mass: 127.600000 reduced_to: 93 - symbol: Te # 97 coordinates: [ 0.078468720000000, 0.869358080000000, 0.369556720000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 98 coordinates: [ 0.578468720000000, 0.869358080000000, 0.369556720000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 99 coordinates: [ 0.078468720000000, 0.869358080000000, 0.869556720000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 100 coordinates: [ 0.578468720000000, 0.869358080000000, 0.869556720000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 101 coordinates: [ 0.421531280000000, 0.369358080000000, 0.380443280000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 102 coordinates: [ 0.921531280000000, 0.369358080000000, 0.380443280000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 103 coordinates: [ 0.421531280000000, 0.369358080000000, 0.880443280000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 104 coordinates: [ 0.921531280000000, 0.369358080000000, 0.880443280000000 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 105 coordinates: [ 0.421531280000000, 0.130641920000000, 0.130443280000000 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 106 coordinates: [ 0.921531280000000, 0.130641920000000, 0.130443280000000 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 107 coordinates: [ 0.421531280000000, 0.130641920000000, 0.630443280000000 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 108 coordinates: [ 0.921531280000000, 0.130641920000000, 0.630443280000000 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 109 coordinates: [ 0.078468720000000, 0.630641920000000, 0.119556720000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 110 coordinates: [ 0.578468720000000, 0.630641920000000, 0.119556720000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 111 coordinates: [ 0.078468720000000, 0.630641920000000, 0.619556720000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 112 coordinates: [ 0.578468720000000, 0.630641920000000, 0.619556720000000 ] mass: 127.600000 reduced_to: 109born_effective_charge:- # 1 (Na) - [ 1.461940970000000, -0.032074340000000, 0.199404890000000 ] - [ -0.079822140000000, 1.308107860000000, -0.096341750000000 ] - [ 0.153614360000000, 0.119713000000000, 1.172180030000000 ]- # 2 (Na) - [ 1.461940970000000, 0.032074340000000, 0.199404890000000 ] - [ 0.079822140000000, 1.308107860000000, 0.096341750000000 ] - [ 0.153614360000000, -0.119713000000000, 1.172180030000000 ]- # 3 (Na) - [ 1.461940970000000, -0.032074340000000, 0.199404890000000 ] - [ -0.079822140000000, 1.308107860000000, -0.096341750000000 ] - [ 0.153614360000000, 0.119713000000000, 1.172180030000000 ]- # 4 (Na) - [ 1.461940970000000, 0.032074340000000, 0.199404890000000 ] - [ 0.079822140000000, 1.308107860000000, 0.096341750000000 ] - [ 0.153614360000000, -0.119713000000000, 1.172180030000000 ]- # 5 (Na) - [ 1.266684910000000, -0.066466710000000, -0.132279830000000 ] - [ 0.094518180000000, 1.049928510000000, -0.173663830000000 ] - [ -0.010928340000000, -0.155060220000000, 1.546262610000000 ]- # 6 (Na) - [ 1.266684910000000, 0.066466710000000, -0.132279830000000 ] - [ -0.094518180000000, 1.049928510000000, 0.173663830000000 ] - [ -0.010928340000000, 0.155060220000000, 1.546262610000001 ]- # 7 (Na) - [ 1.266684910000000, -0.066466710000000, -0.132279830000000 ] - [ 0.094518180000000, 1.049928510000000, -0.173663830000000 ] - [ -0.010928340000000, -0.155060220000000, 1.546262610000001 ]- # 8 (Na) - [ 1.266684910000000, 0.066466710000000, -0.132279830000000 ] - [ -0.094518180000000, 1.049928510000000, 0.173663830000000 ] - [ -0.010928340000000, 0.155060220000000, 1.546262610000001 ]- # 9 (Na) - [ 1.005750110000000, -0.081270890000000, -0.090171940000000 ] - [ -0.167486990000000, 1.399552560000000, 0.297408830000000 ] - [ -0.201299700000000, 0.279245340000000, 0.986562030000000 ]- # 10 (Na) - [ 1.005750110000000, 0.081270890000000, -0.090171940000000 ] - [ 0.167486990000000, 1.399552560000000, -0.297408830000000 ] - [ -0.201299700000000, -0.279245340000000, 0.986562030000000 ]- # 11 (Na) - [ 1.005750110000000, -0.081270890000000, -0.090171940000000 ] - [ -0.167486990000000, 1.399552560000000, 0.297408830000000 ] - [ -0.201299700000000, 0.279245340000000, 0.986562030000000 ]- # 12 (Na) - [ 1.005750110000000, 0.081270890000000, -0.090171940000000 ] - [ 0.167486990000000, 1.399552560000000, -0.297408830000000 ] - [ -0.201299700000000, -0.279245340000000, 0.986562030000000 ]- # 13 (Ge) - [ 1.355554300000000, 0.067390260000000, 0.057784480000000 ] - [ -0.094492360000000, 2.252832550000000, 0.172331860000000 ] - [ -0.531143790000000, -0.235331640000000, 2.108764880000000 ]- # 14 (Ge) - [ 1.355554300000000, -0.067390260000000, 0.057784480000000 ] - [ 0.094492360000000, 2.252832550000000, -0.172331860000000 ] - [ -0.531143790000000, 0.235331640000000, 2.108764880000000 ]- # 15 (Ge) - [ 1.355554300000000, 0.067390260000000, 0.057784480000000 ] - [ -0.094492360000000, 2.252832550000000, 0.172331860000000 ] - [ -0.531143790000000, -0.235331640000000, 2.108764880000000 ]- # 16 (Ge) - [ 1.355554300000000, -0.067390260000000, 0.057784480000000 ] - [ 0.094492360000000, 2.252832550000000, -0.172331860000000 ] - [ -0.531143790000000, 0.235331640000000, 2.108764880000000 ]- # 17 (Te) - [ -1.291338700000000, 0.628791020000000, -0.072159840000000 ] - [ 0.363761480000000, -2.548522970000000, 0.298944440000000 ] - [ 0.093830470000000, 0.581245680000000, -1.815733690000000 ]- # 18 (Te) - [ -1.291338700000000, -0.628791020000000, -0.072159840000000 ] - [ -0.363761480000000, -2.548522970000000, -0.298944440000000 ] - [ 0.093830470000000, -0.581245680000000, -1.815733690000001 ]- # 19 (Te) - [ -1.291338700000000, 0.628791020000000, -0.072159840000000 ] - [ 0.363761480000000, -2.548522970000000, 0.298944440000000 ] - [ 0.093830470000000, 0.581245680000000, -1.815733690000001 ]- # 20 (Te) - [ -1.291338700000000, -0.628791020000000, -0.072159840000000 ] - [ -0.363761480000000, -2.548522970000000, -0.298944440000000 ] - [ 0.093830470000000, -0.581245680000000, -1.815733690000001 ]- # 21 (Te) - [ -2.145615110000000, -0.035552610000000, 0.606182650000000 ] - [ 0.109473270000000, -1.650083560000000, 0.090513680000000 ] - [ 0.636193130000000, 0.293475860000000, -1.759713850000000 ]- # 22 (Te) - [ -2.145615110000000, 0.035552610000000, 0.606182650000000 ] - [ -0.109473270000000, -1.650083560000000, -0.090513680000000 ] - [ 0.636193130000000, -0.293475860000000, -1.759713850000000 ]- # 23 (Te) - [ -2.145615110000000, -0.035552610000000, 0.606182650000000 ] - [ 0.109473270000000, -1.650083560000000, 0.090513680000000 ] - [ 0.636193130000000, 0.293475860000000, -1.759713850000000 ]- # 24 (Te) - [ -2.145615110000000, 0.035552610000000, 0.606182650000000 ] - [ -0.109473270000000, -1.650083560000000, -0.090513680000000 ] - [ 0.636193130000000, -0.293475860000000, -1.759713850000000 ]- # 25 (Te) - [ -1.652976490000000, -0.243845110000000, -0.568760410000000 ] - [ -0.154642320000000, -1.811814950000000, -0.863609490000000 ] - [ -0.140266120000000, -0.657146470000000, -2.238322010000000 ]- # 26 (Te) - [ -1.652976490000000, 0.243845110000000, -0.568760410000000 ] - [ 0.154642320000000, -1.811814950000000, 0.863609490000000 ] - [ -0.140266120000000, 0.657146470000000, -2.238322010000000 ]- # 27 (Te) - [ -1.652976490000000, -0.243845110000000, -0.568760410000000 ] - [ -0.154642320000000, -1.811814950000000, -0.863609490000000 ] - [ -0.140266120000000, -0.657146470000000, -2.238322010000000 ]- # 28 (Te) - [ -1.652976490000000, 0.243845110000000, -0.568760410000000 ] - [ 0.154642320000000, -1.811814950000000, 0.863609490000000 ] - [ -0.140266120000000, 0.657146470000000, -2.238322010000000 ]dielectric_constant: - [ 7.151968680000000, 0.000000000000000, 0.433846000000000 ] - 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