# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/aa11eb0f-b784-4adc-ba7e-64f72adb4d06/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 Na2LiAlH6 / P2_1/c (14) / materials id 24413](https://mdr.nims.go.jp/datasets/7f8dde76-4cea-44a9-bd36-120cfdeab144) ## 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: - [ 5.147665130000000, 0.000000000000000, -0.000835930000000 ] # a - [ 0.000000000000000, 5.157448570000000, 0.000000000000000 ] # b - [ -5.151511200000000, 0.000000000000000, 7.297147450000000 ] # c points: - symbol: H # 1 coordinates: [ 0.235165180000000, 0.768829230000000, 0.528849780000000 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.764834820000000, 0.268829230000000, 0.971150220000000 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.764834820000000, 0.231170770000000, 0.471150220000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.235165180000000, 0.731170770000000, 0.028849780000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.704496190000000, 0.791660710000000, 0.972069630000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.295503810000000, 0.291660710000000, 0.527930370000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.295503810000000, 0.208339290000000, 0.027930370000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.704496190000000, 0.708339290000000, 0.472069630000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.817291860000000, 0.990366270000000, 0.762200580000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.182708140000000, 0.490366270000000, 0.737799420000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.182708140000000, 0.009633730000000, 0.237799420000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.817291860000000, 0.509633730000000, 0.262200580000000 ] mass: 1.007940 - symbol: Li # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Na # 15 coordinates: [ 0.747831910000000, 0.983657240000000, 0.250134870000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.252168090000000, 0.483657240000000, 0.249865130000000 ] mass: 22.989769 - symbol: Na # 17 coordinates: [ 0.252168090000000, 0.016342760000000, 0.749865130000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.747831910000000, 0.516342760000000, 0.750134870000000 ] mass: 22.989769 - symbol: Al # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reciprocal_lattice: # without 2pi - [ 0.194285103867469, 0.000000000000000, 0.137157964180432 ] # a* - [ -0.000000000000000, 0.193894323215714, 0.000000000000000 ] # b* - [ 0.000022256470489, 0.000000000000000, 0.137055563329339 ] # c*unit_cell: lattice: - [ 5.147665130000000, 0.000000000000000, -0.000835930000000 ] # a - [ 0.000000000000000, 5.157448570000000, 0.000000000000000 ] # b - [ -5.151511200000000, 0.000000000000000, 7.297147450000000 ] # c points: - symbol: H # 1 coordinates: [ 0.235165180000000, 0.768829230000000, 0.528849780000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.764834820000000, 0.268829230000000, 0.971150220000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.764834820000000, 0.231170770000000, 0.471150220000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.235165180000000, 0.731170770000000, 0.028849780000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.704496190000000, 0.791660710000000, 0.972069630000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.295503810000000, 0.291660710000000, 0.527930370000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.295503810000000, 0.208339290000000, 0.027930370000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.704496190000000, 0.708339290000000, 0.472069630000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.817291860000000, 0.990366270000000, 0.762200580000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.182708140000000, 0.490366270000000, 0.737799420000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.182708140000000, 0.009633730000000, 0.237799420000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.817291860000000, 0.509633730000000, 0.262200580000000 ] mass: 1.007940 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.747831910000000, 0.983657240000000, 0.250134870000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.252168090000000, 0.483657240000000, 0.249865130000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.252168090000000, 0.016342760000000, 0.749865130000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.747831910000000, 0.516342760000000, 0.750134870000000 ] mass: 22.989769 reduced_to: 18 - symbol: Al # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 20supercell: lattice: - [ 10.295330260000000, 0.000000000000000, -0.001671860000000 ] # a - [ 0.000000000000000, 10.314897139999999, 0.000000000000000 ] # b - [ -5.151511200000000, 0.000000000000000, 7.297147450000000 ] # c points: - symbol: H # 1 coordinates: [ 0.117582590000000, 0.384414615000000, 0.528849780000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.617582590000000, 0.384414615000000, 0.528849780000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.117582590000000, 0.884414615000000, 0.528849780000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 4 coordinates: [ 0.617582590000000, 0.884414615000000, 0.528849780000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 5 coordinates: [ 0.382417410000000, 0.134414615000000, 0.971150220000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.882417410000000, 0.134414615000000, 0.971150220000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 7 coordinates: [ 0.382417410000000, 0.634414615000000, 0.971150220000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 8 coordinates: [ 0.882417410000000, 0.634414615000000, 0.971150220000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 9 coordinates: [ 0.382417410000000, 0.115585385000000, 0.471150220000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.882417410000000, 0.115585385000000, 0.471150220000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 11 coordinates: [ 0.382417410000000, 0.615585385000000, 0.471150220000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 12 coordinates: [ 0.882417410000000, 0.615585385000000, 0.471150220000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 13 coordinates: [ 0.117582590000000, 0.365585385000000, 0.028849780000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.617582590000000, 0.365585385000000, 0.028849780000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 15 coordinates: [ 0.117582590000000, 0.865585385000000, 0.028849780000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 16 coordinates: [ 0.617582590000000, 0.865585385000000, 0.028849780000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 17 coordinates: [ 0.352248095000000, 0.395830355000000, 0.972069630000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.852248095000000, 0.395830355000000, 0.972069630000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.352248095000000, 0.895830355000000, 0.972069630000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 20 coordinates: [ 0.852248095000000, 0.895830355000000, 0.972069630000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 21 coordinates: [ 0.147751905000000, 0.145830355000000, 0.527930370000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.647751905000000, 0.145830355000000, 0.527930370000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 23 coordinates: [ 0.147751905000000, 0.645830355000000, 0.527930370000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 24 coordinates: [ 0.647751905000000, 0.645830355000000, 0.527930370000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 25 coordinates: [ 0.147751905000000, 0.104169645000000, 0.027930370000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.647751905000000, 0.104169645000000, 0.027930370000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.147751905000000, 0.604169645000000, 0.027930370000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.647751905000000, 0.604169645000000, 0.027930370000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.352248095000000, 0.354169645000000, 0.472069630000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.852248095000000, 0.354169645000000, 0.472069630000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 31 coordinates: [ 0.352248095000000, 0.854169645000000, 0.472069630000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 32 coordinates: [ 0.852248095000000, 0.854169645000000, 0.472069630000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 33 coordinates: [ 0.408645930000000, 0.495183135000000, 0.762200580000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.908645930000000, 0.495183135000000, 0.762200580000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.408645930000000, 0.995183135000000, 0.762200580000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.908645930000000, 0.995183135000000, 0.762200580000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.091354070000000, 0.245183135000000, 0.737799420000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.591354070000000, 0.245183135000000, 0.737799420000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.091354070000000, 0.745183135000000, 0.737799420000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 40 coordinates: [ 0.591354070000000, 0.745183135000000, 0.737799420000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 41 coordinates: [ 0.091354070000000, 0.004816865000000, 0.237799420000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.591354070000000, 0.004816865000000, 0.237799420000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.091354070000000, 0.504816865000000, 0.237799420000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.591354070000000, 0.504816865000000, 0.237799420000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.408645930000000, 0.254816865000000, 0.262200580000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.908645930000000, 0.254816865000000, 0.262200580000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.408645930000000, 0.754816865000000, 0.262200580000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 48 coordinates: [ 0.908645930000000, 0.754816865000000, 0.262200580000000 ] mass: 1.007940 reduced_to: 45 - symbol: Li # 49 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 50 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 51 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 52 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 53 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 53 - symbol: Li # 54 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 53 - symbol: Li # 55 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 53 - symbol: Li # 56 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 53 - symbol: Na # 57 coordinates: [ 0.373915955000000, 0.491828620000000, 0.250134870000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 58 coordinates: [ 0.873915955000000, 0.491828620000000, 0.250134870000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 59 coordinates: [ 0.373915955000000, 0.991828620000000, 0.250134870000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 60 coordinates: [ 0.873915955000000, 0.991828620000000, 0.250134870000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 61 coordinates: [ 0.126084045000000, 0.241828620000000, 0.249865130000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 62 coordinates: [ 0.626084045000000, 0.241828620000000, 0.249865130000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 63 coordinates: [ 0.126084045000000, 0.741828620000000, 0.249865130000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 64 coordinates: [ 0.626084045000000, 0.741828620000000, 0.249865130000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 65 coordinates: [ 0.126084045000000, 0.008171380000000, 0.749865130000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 66 coordinates: [ 0.626084045000000, 0.008171380000000, 0.749865130000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 67 coordinates: [ 0.126084045000000, 0.508171380000000, 0.749865130000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 68 coordinates: [ 0.626084045000000, 0.508171380000000, 0.749865130000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 69 coordinates: [ 0.373915955000000, 0.258171380000000, 0.750134870000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 70 coordinates: [ 0.873915955000000, 0.258171380000000, 0.750134870000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 71 coordinates: [ 0.373915955000000, 0.758171380000000, 0.750134870000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 72 coordinates: [ 0.873915955000000, 0.758171380000000, 0.750134870000000 ] mass: 22.989769 reduced_to: 69 - symbol: Al # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 77 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 78 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 79 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 80 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 77born_effective_charge:- # 1 (H) - [ -0.899558290000000, -0.257092930000000, -0.042367900000000 ] - [ -0.247400260000000, -1.011571640000000, -0.039132630000000 ] - [ -0.040606420000000, -0.033012990000000, -0.703894030000000 ]- # 2 (H) - [ -0.899558290000000, 0.257092930000000, -0.042367900000000 ] - [ 0.247400260000000, -1.011571640000000, 0.039132630000000 ] - [ -0.040606420000000, 0.033012990000000, -0.703894030000000 ]- # 3 (H) - [ -0.899558290000000, -0.257092930000000, -0.042367900000000 ] - [ -0.247400260000000, -1.011571640000000, -0.039132630000000 ] - [ -0.040606420000000, -0.033012990000000, -0.703894030000000 ]- # 4 (H) - [ -0.899558290000000, 0.257092930000000, -0.042367900000000 ] - [ 0.247400260000000, -1.011571640000000, 0.039132630000000 ] - [ -0.040606420000000, 0.033012990000000, -0.703894030000000 ]- # 5 (H) - [ -1.006089010000000, -0.243266630000000, -0.031082800000000 ] - [ -0.262838770000000, -0.909883720000000, -0.041580730000000 ] - [ -0.027120820000000, -0.026236770000000, -0.703405270000000 ]- # 6 (H) - [ -1.006089010000000, 0.243266630000000, -0.031082800000000 ] - [ 0.262838770000000, -0.909883720000000, 0.041580730000000 ] - [ -0.027120820000000, 0.026236770000000, -0.703405270000000 ]- # 7 (H) - [ -1.006089010000000, -0.243266630000000, -0.031082800000000 ] - [ -0.262838770000000, -0.909883720000000, -0.041580730000000 ] - [ -0.027120820000000, -0.026236770000000, -0.703405270000000 ]- # 8 (H) - [ -1.006089010000000, 0.243266630000000, -0.031082800000000 ] - [ 0.262838770000000, -0.909883720000000, 0.041580730000000 ] - [ -0.027120820000000, 0.026236770000000, -0.703405270000000 ]- # 9 (H) - [ -0.705447680000000, 0.016672780000000, 0.061545190000000 ] - [ -0.012198420000000, -0.699966740000000, -0.011557310000000 ] - [ 0.073984480000000, -0.010755930000000, -1.211855160000000 ]- # 10 (H) - [ -0.705447680000000, -0.016672780000000, 0.061545190000000 ] - [ 0.012198420000000, -0.699966740000000, 0.011557310000000 ] - [ 0.073984480000000, 0.010755930000000, -1.211855160000000 ]- # 11 (H) - [ -0.705447680000000, 0.016672780000000, 0.061545190000000 ] - [ -0.012198420000000, -0.699966740000000, -0.011557310000000 ] - [ 0.073984480000000, -0.010755930000000, -1.211855160000000 ]- # 12 (H) - [ -0.705447680000000, -0.016672780000000, 0.061545190000000 ] - [ 0.012198420000000, -0.699966740000000, 0.011557310000000 ] - [ 0.073984480000000, 0.010755930000000, -1.211855160000000 ]- # 13 (Li) - [ 1.049593570000000, -0.068820860000000, -0.099025830000000 ] - [ 0.073191800000000, 1.045215730000000, -0.005047700000000 ] - [ 0.092828480000000, -0.016828510000000, 1.046700490000000 ]- # 14 (Li) - [ 1.049593570000000, 0.068820860000000, -0.099025830000000 ] - [ -0.073191800000000, 1.045215730000000, 0.005047700000000 ] - [ 0.092828480000000, 0.016828510000000, 1.046700490000000 ]- # 15 (Na) - [ 1.051428260000000, 0.003209750000000, 0.005865440000000 ] - [ -0.000627890000000, 1.065823740000000, -0.011370070000000 ] - [ -0.002589250000000, -0.012228640000000, 1.061257400000000 ]- # 16 (Na) - [ 1.051428260000000, -0.003209750000000, 0.005865440000000 ] - [ 0.000627890000000, 1.065823740000000, 0.011370070000000 ] - [ -0.002589250000000, 0.012228640000000, 1.061257400000000 ]- # 17 (Na) - [ 1.051428260000000, 0.003209750000000, 0.005865440000000 ] - [ -0.000627890000000, 1.065823740000000, -0.011370070000000 ] - [ -0.002589250000000, -0.012228640000000, 1.061257400000000 ]- # 18 (Na) - [ 1.051428260000000, -0.003209750000000, 0.005865440000000 ] - [ 0.000627890000000, 1.065823740000000, 0.011370070000000 ] - [ -0.002589250000000, 0.012228640000000, 1.061257400000000 ]- # 19 (Al) - [ 2.069739860000000, -0.072161110000000, 0.111105980000000 ] - [ 0.078050270000000, 2.065980990000000, 0.007066000000000 ] - [ -0.100164460000000, 0.008509450000000, 2.069093610000000 ]- # 20 (Al) - [ 2.069739860000000, 0.072161110000000, 0.111105980000000 ] - [ -0.078050270000000, 2.065980990000000, -0.007066000000000 ] - [ -0.100164460000000, -0.008509450000000, 2.069093610000000 ]dielectric_constant: - 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