# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/07ee8aa6-a63f-430f-b158-87799bf3ceea/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 Na2LiAlF6 / P2_1/c (14) / materials id 6604](https://mdr.nims.go.jp/datasets/42efc7c5-20de-4af5-934d-b0f5be49a779) ## 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: - [ 5.248308360000000, 0.000000000000000, -0.000275250000000 ] # a - [ 0.000000000000000, 5.350936510000000, 0.000000000000000 ] # b - [ -5.234231390000000, 0.000000000000000, 7.455650030000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: F # 3 coordinates: [ 0.659034600000000, 0.978966030000000, 0.236698650000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.659034600000000, 0.521033970000000, 0.736698650000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.340965400000000, 0.021033970000000, 0.763301350000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.340965400000000, 0.478966030000000, 0.263301350000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.816610610000000, 0.804888380000000, 0.038561010000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.266627060000000, 0.776944880000000, 0.457986070000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.183389390000000, 0.195111620000000, 0.961438990000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.816610610000000, 0.695111620000000, 0.538561010000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.183389390000000, 0.304888380000000, 0.461438990000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.733372940000000, 0.223055120000000, 0.542013930000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.266627060000000, 0.723055120000000, 0.957986070000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.733372940000000, 0.276944880000000, 0.042013930000000 ] mass: 18.998403 - symbol: Na # 15 coordinates: [ 0.240129460000000, 0.043451960000000, 0.249772230000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.759870540000000, 0.956548040000000, 0.750227770000000 ] mass: 22.989769 - symbol: Na # 17 coordinates: [ 0.240129460000000, 0.456548040000000, 0.749772230000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.759870540000000, 0.543451960000000, 0.250227770000000 ] mass: 22.989769 - symbol: Al # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reciprocal_lattice: # without 2pi - [ 0.190544600668975, 0.000000000000000, 0.133771639763591 ] # a* - [ 0.000000000000000, 0.186883174212807, 0.000000000000000 ] # b* - [ 0.000007034584660, 0.000000000000000, 0.134131405929718 ] # c*unit_cell: lattice: - [ 5.248308360000000, 0.000000000000000, -0.000275250000000 ] # a - [ 0.000000000000000, 5.350936510000000, 0.000000000000000 ] # b - [ -5.234231390000000, 0.000000000000000, 7.455650030000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.659034600000000, 0.978966030000000, 0.236698650000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.659034600000000, 0.521033970000000, 0.736698650000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.340965400000000, 0.021033970000000, 0.763301350000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.340965400000000, 0.478966030000000, 0.263301350000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.816610610000000, 0.804888380000000, 0.038561010000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.266627060000000, 0.776944880000000, 0.457986070000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.183389390000000, 0.195111620000000, 0.961438990000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.816610610000000, 0.695111620000000, 0.538561010000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.183389390000000, 0.304888380000000, 0.461438990000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.733372940000000, 0.223055120000000, 0.542013930000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.266627060000000, 0.723055120000000, 0.957986070000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.733372940000000, 0.276944880000000, 0.042013930000000 ] mass: 18.998403 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.240129460000000, 0.043451960000000, 0.249772230000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.759870540000000, 0.956548040000000, 0.750227770000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.240129460000000, 0.456548040000000, 0.749772230000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.759870540000000, 0.543451960000000, 0.250227770000000 ] mass: 22.989769 reduced_to: 18 - symbol: Al # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 20supercell: lattice: - [ 10.496616720000000, 0.000000000000000, -0.000550500000000 ] # a - [ 0.000000000000000, 10.701873020000001, 0.000000000000000 ] # b - [ -5.234231390000000, 0.000000000000000, 7.455650030000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: F # 9 coordinates: [ 0.329517300000000, 0.489483015000000, 0.236698650000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.829517300000000, 0.489483015000000, 0.236698650000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.329517300000000, 0.989483015000000, 0.236698650000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 12 coordinates: [ 0.829517300000000, 0.989483015000000, 0.236698650000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 13 coordinates: [ 0.329517300000000, 0.260516985000000, 0.736698650000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.829517300000000, 0.260516985000000, 0.736698650000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.329517300000000, 0.760516985000000, 0.736698650000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 16 coordinates: [ 0.829517300000000, 0.760516985000000, 0.736698650000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.170482700000000, 0.010516985000000, 0.763301350000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.670482700000000, 0.010516985000000, 0.763301350000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.170482700000000, 0.510516985000000, 0.763301350000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 20 coordinates: [ 0.670482700000000, 0.510516985000000, 0.763301350000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 21 coordinates: [ 0.170482700000000, 0.239483015000000, 0.263301350000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.670482700000000, 0.239483015000000, 0.263301350000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.170482700000000, 0.739483015000000, 0.263301350000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 24 coordinates: [ 0.670482700000000, 0.739483015000000, 0.263301350000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 25 coordinates: [ 0.408305305000000, 0.402444190000000, 0.038561010000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.908305305000000, 0.402444190000000, 0.038561010000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.408305305000000, 0.902444190000000, 0.038561010000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 28 coordinates: [ 0.908305305000000, 0.902444190000000, 0.038561010000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 29 coordinates: [ 0.133313530000000, 0.388472440000000, 0.457986070000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.633313530000000, 0.388472440000000, 0.457986070000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 31 coordinates: [ 0.133313530000000, 0.888472440000000, 0.457986070000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 32 coordinates: [ 0.633313530000000, 0.888472440000000, 0.457986070000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 33 coordinates: [ 0.091694695000000, 0.097555810000000, 0.961438990000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.591694695000000, 0.097555810000000, 0.961438990000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.091694695000000, 0.597555810000000, 0.961438990000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.591694695000000, 0.597555810000000, 0.961438990000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.408305305000000, 0.347555810000000, 0.538561010000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.908305305000000, 0.347555810000000, 0.538561010000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.408305305000000, 0.847555810000000, 0.538561010000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.908305305000000, 0.847555810000000, 0.538561010000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.091694695000000, 0.152444190000000, 0.461438990000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.591694695000000, 0.152444190000000, 0.461438990000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.091694695000000, 0.652444190000000, 0.461438990000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.591694695000000, 0.652444190000000, 0.461438990000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 45 coordinates: [ 0.366686470000000, 0.111527560000000, 0.542013930000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.866686470000000, 0.111527560000000, 0.542013930000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.366686470000000, 0.611527560000000, 0.542013930000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 48 coordinates: [ 0.866686470000000, 0.611527560000000, 0.542013930000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 49 coordinates: [ 0.133313530000000, 0.361527560000000, 0.957986070000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.633313530000000, 0.361527560000000, 0.957986070000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.133313530000000, 0.861527560000000, 0.957986070000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.633313530000000, 0.861527560000000, 0.957986070000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.366686470000000, 0.138472440000000, 0.042013930000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.866686470000000, 0.138472440000000, 0.042013930000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 55 coordinates: [ 0.366686470000000, 0.638472440000000, 0.042013930000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 56 coordinates: [ 0.866686470000000, 0.638472440000000, 0.042013930000000 ] mass: 18.998403 reduced_to: 53 - symbol: Na # 57 coordinates: [ 0.120064730000000, 0.021725980000000, 0.249772230000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 58 coordinates: [ 0.620064730000000, 0.021725980000000, 0.249772230000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 59 coordinates: [ 0.120064730000000, 0.521725980000000, 0.249772230000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 60 coordinates: [ 0.620064730000000, 0.521725980000000, 0.249772230000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 61 coordinates: [ 0.379935270000000, 0.478274020000000, 0.750227770000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 62 coordinates: [ 0.879935270000000, 0.478274020000000, 0.750227770000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 63 coordinates: [ 0.379935270000000, 0.978274020000000, 0.750227770000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 64 coordinates: [ 0.879935270000000, 0.978274020000000, 0.750227770000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 65 coordinates: [ 0.120064730000000, 0.228274020000000, 0.749772230000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 66 coordinates: [ 0.620064730000000, 0.228274020000000, 0.749772230000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 67 coordinates: [ 0.120064730000000, 0.728274020000000, 0.749772230000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 68 coordinates: [ 0.620064730000000, 0.728274020000000, 0.749772230000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 69 coordinates: [ 0.379935270000000, 0.271725980000000, 0.250227770000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 70 coordinates: [ 0.879935270000000, 0.271725980000000, 0.250227770000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 71 coordinates: [ 0.379935270000000, 0.771725980000000, 0.250227770000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 72 coordinates: [ 0.879935270000000, 0.771725980000000, 0.250227770000000 ] mass: 22.989769 reduced_to: 69 - symbol: Al # 73 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 74 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 75 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 77born_effective_charge:- # 1 (Li) - [ 1.100258130000000, 0.020735110000000, -0.027134090000000 ] - [ -0.016092040000000, 1.104928240000000, 0.005997610000000 ] - [ 0.022807990000000, 0.013360130000000, 1.105795470000000 ]- # 2 (Li) - [ 1.100258130000000, -0.020735110000000, -0.027134090000000 ] - [ 0.016092040000000, 1.104928240000000, -0.005997610000000 ] - [ 0.022807990000000, -0.013360130000000, 1.105795470000000 ]- # 3 (F) - [ -0.865886260000000, 0.002398360000000, 0.066853090000000 ] - [ 0.009681250000000, -0.837224660000000, 0.022134360000000 ] - [ 0.065769670000000, 0.020958270000000, -1.260823380000000 ]- # 4 (F) - [ -0.865886260000000, -0.002398360000000, 0.066853090000000 ] - [ -0.009681250000000, -0.837224660000000, -0.022134360000000 ] - [ 0.065769670000000, -0.020958270000000, -1.260823380000000 ]- # 5 (F) - [ -0.865886260000000, 0.002398360000000, 0.066853090000000 ] - [ 0.009681250000000, -0.837224660000000, 0.022134360000000 ] - [ 0.065769670000000, 0.020958270000000, -1.260823380000000 ]- # 6 (F) - [ -0.865886260000000, -0.002398360000000, 0.066853090000000 ] - [ -0.009681250000000, -0.837224660000000, -0.022134360000000 ] - [ 0.065769670000000, -0.020958270000000, -1.260823380000000 ]- # 7 (F) - [ -1.105022350000000, 0.200235990000000, -0.023678190000000 ] - [ 0.201325480000000, -1.011487860000000, 0.029220450000000 ] - [ -0.026081140000000, 0.029119060000000, -0.856182340000000 ]- # 8 (F) - [ -0.998039370000000, 0.198422500000000, -0.047946500000000 ] - [ 0.199724330000000, -1.119342310000000, 0.048761050000000 ] - [ -0.048123880000000, 0.044653940000000, -0.859363230000000 ]- # 9 (F) - [ -1.105022350000000, 0.200235990000000, -0.023678190000000 ] - [ 0.201325480000000, -1.011487860000000, 0.029220450000000 ] - [ -0.026081140000000, 0.029119060000000, -0.856182340000000 ]- # 10 (F) - [ -1.105022350000000, -0.200235990000000, -0.023678190000000 ] - [ -0.201325480000000, -1.011487860000000, -0.029220450000000 ] - [ -0.026081140000000, -0.029119060000000, -0.856182340000000 ]- # 11 (F) - [ -1.105022350000000, -0.200235990000000, -0.023678190000000 ] - [ -0.201325480000000, -1.011487860000000, -0.029220450000000 ] - [ -0.026081140000000, -0.029119060000000, -0.856182340000000 ]- # 12 (F) - [ -0.998039370000000, 0.198422500000000, -0.047946500000000 ] - [ 0.199724330000000, -1.119342310000000, 0.048761050000000 ] - [ -0.048123880000000, 0.044653940000000, -0.859363230000000 ]- # 13 (F) - [ -0.998039370000000, -0.198422500000000, -0.047946500000000 ] - [ -0.199724330000000, -1.119342310000000, -0.048761050000000 ] - [ -0.048123880000000, -0.044653940000000, -0.859363230000000 ]- # 14 (F) - [ -0.998039370000000, -0.198422500000000, -0.047946500000000 ] - [ -0.199724330000000, -1.119342310000000, -0.048761050000000 ] - [ -0.048123880000000, -0.044653940000000, -0.859363230000000 ]- # 15 (Na) - [ 1.076853710000000, 0.005140560000000, 0.005861220000000 ] - [ 0.008625900000000, 1.074869010000000, 0.009329430000000 ] - [ -0.001791450000000, 0.013674220000000, 1.084106970000000 ]- # 16 (Na) - [ 1.076853710000000, 0.005140560000000, 0.005861220000000 ] - [ 0.008625900000000, 1.074869010000000, 0.009329430000000 ] - [ -0.001791450000000, 0.013674220000000, 1.084106970000000 ]- # 17 (Na) - [ 1.076853710000000, -0.005140560000000, 0.005861220000000 ] - [ -0.008625900000000, 1.074869010000000, -0.009329430000000 ] - [ -0.001791450000000, -0.013674220000000, 1.084106970000000 ]- # 18 (Na) - [ 1.076853710000000, -0.005140560000000, 0.005861220000000 ] - [ -0.008625900000000, 1.074869010000000, -0.009329430000000 ] - [ -0.001791450000000, -0.013674220000000, 1.084106970000000 ]- # 19 (Al) - [ 2.683930400000000, 0.012703850000000, 0.024954850000000 ] - [ -0.007137720000000, 2.681443380000000, -0.005772450000000 ] - [ -0.002354410000000, -0.005575180000000, 2.678728500000000 ]- # 20 (Al) - [ 2.683930400000000, -0.012703850000000, 0.024954850000000 ] - [ 0.007137720000000, 2.681443380000000, 0.005772450000000 ] - [ -0.002354410000000, 0.005575180000000, 2.678728500000000 ]dielectric_constant: - [ 1.972712430000000, 0.000000000000000, 0.001328350000000 ] - 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