# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fa89c3a9-d8f9-4b34-97d4-e34b1d0a69dc/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 Na3AlH6 / P2_1/c (14) / materials id 23705](https://mdr.nims.go.jp/datasets/9a196dec-eff6-490b-b270-a654160881c9) ## 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: - [ 5.267010910000000, 0.000000000000000, -0.000330530000000 ] # a - [ 0.000000000000000, 5.462066370000000, 0.000000000000000 ] # b - [ -5.270848990000000, 0.000000000000000, 7.575192920000000 ] # c points: - symbol: H # 1 coordinates: [ 0.224234180000000, 0.770856580000000, 0.562535510000000 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.775765820000000, 0.270856580000000, 0.937464490000000 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.775765820000000, 0.229143420000000, 0.437464490000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.224234180000000, 0.729143420000000, 0.062535510000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.680302280000000, 0.829966940000000, 0.955773780000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.319697720000000, 0.329966940000000, 0.544226220000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.319697720000000, 0.170033060000000, 0.044226220000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.680302280000000, 0.670033060000000, 0.455773780000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.880953900000000, 0.952766320000000, 0.780805210000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.119046100000000, 0.452766320000000, 0.719194790000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.119046100000000, 0.047233680000000, 0.219194790000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.880953900000000, 0.547233680000000, 0.280805210000000 ] mass: 1.007940 - symbol: Na # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.737341530000000, 0.952704410000000, 0.247403090000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.262658470000000, 0.452704410000000, 0.252596910000000 ] mass: 22.989769 - symbol: Na # 17 coordinates: [ 0.262658470000000, 0.047295590000000, 0.752596910000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.737341530000000, 0.547295590000000, 0.747403090000000 ] 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 - [ 0.189869298545747, 0.000000000000000, 0.132111803757449 ] # a* - [ -0.000000000000000, 0.183080895078908, 0.000000000000000 ] # b* - [ 0.000008284607390, 0.000000000000000, 0.132015603757653 ] # c*unit_cell: lattice: - [ 5.267010910000000, 0.000000000000000, -0.000330530000000 ] # a - [ 0.000000000000000, 5.462066370000000, 0.000000000000000 ] # b - [ -5.270848990000000, 0.000000000000000, 7.575192920000000 ] # c points: - symbol: H # 1 coordinates: [ 0.224234180000000, 0.770856580000000, 0.562535510000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.775765820000000, 0.270856580000000, 0.937464490000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.775765820000000, 0.229143420000000, 0.437464490000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.224234180000000, 0.729143420000000, 0.062535510000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.680302280000000, 0.829966940000000, 0.955773780000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.319697720000000, 0.329966940000000, 0.544226220000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.319697720000000, 0.170033060000000, 0.044226220000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.680302280000000, 0.670033060000000, 0.455773780000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.880953900000000, 0.952766320000000, 0.780805210000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.119046100000000, 0.452766320000000, 0.719194790000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.119046100000000, 0.047233680000000, 0.219194790000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.880953900000000, 0.547233680000000, 0.280805210000000 ] mass: 1.007940 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.737341530000000, 0.952704410000000, 0.247403090000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.262658470000000, 0.452704410000000, 0.252596910000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.262658470000000, 0.047295590000000, 0.752596910000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.737341530000000, 0.547295590000000, 0.747403090000000 ] 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: - [ 10.534021820000000, 0.000000000000000, -0.000661060000000 ] # a - [ 0.000000000000000, 10.924132739999999, 0.000000000000000 ] # b - [ -5.270848990000000, 0.000000000000000, 7.575192920000000 ] # c points: - symbol: H # 1 coordinates: [ 0.112117090000000, 0.385428290000000, 0.562535510000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.612117090000000, 0.385428290000000, 0.562535510000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.112117090000000, 0.885428290000000, 0.562535510000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 4 coordinates: [ 0.612117090000000, 0.885428290000000, 0.562535510000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 5 coordinates: [ 0.387882910000000, 0.135428290000000, 0.937464490000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.887882910000000, 0.135428290000000, 0.937464490000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 7 coordinates: [ 0.387882910000000, 0.635428290000000, 0.937464490000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 8 coordinates: [ 0.887882910000000, 0.635428290000000, 0.937464490000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 9 coordinates: [ 0.387882910000000, 0.114571710000000, 0.437464490000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.887882910000000, 0.114571710000000, 0.437464490000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 11 coordinates: [ 0.387882910000000, 0.614571710000000, 0.437464490000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 12 coordinates: [ 0.887882910000000, 0.614571710000000, 0.437464490000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 13 coordinates: [ 0.112117090000000, 0.364571710000000, 0.062535510000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.612117090000000, 0.364571710000000, 0.062535510000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 15 coordinates: [ 0.112117090000000, 0.864571710000000, 0.062535510000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 16 coordinates: [ 0.612117090000000, 0.864571710000000, 0.062535510000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 17 coordinates: [ 0.340151140000000, 0.414983470000000, 0.955773780000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.840151140000000, 0.414983470000000, 0.955773780000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.340151140000000, 0.914983470000000, 0.955773780000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 20 coordinates: [ 0.840151140000000, 0.914983470000000, 0.955773780000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 21 coordinates: [ 0.159848860000000, 0.164983470000000, 0.544226220000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.659848860000000, 0.164983470000000, 0.544226220000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 23 coordinates: [ 0.159848860000000, 0.664983470000000, 0.544226220000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 24 coordinates: [ 0.659848860000000, 0.664983470000000, 0.544226220000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 25 coordinates: [ 0.159848860000000, 0.085016530000000, 0.044226220000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.659848860000000, 0.085016530000000, 0.044226220000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.159848860000000, 0.585016530000000, 0.044226220000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.659848860000000, 0.585016530000000, 0.044226220000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.340151140000000, 0.335016530000000, 0.455773780000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.840151140000000, 0.335016530000000, 0.455773780000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 31 coordinates: [ 0.340151140000000, 0.835016530000000, 0.455773780000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 32 coordinates: [ 0.840151140000000, 0.835016530000000, 0.455773780000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 33 coordinates: [ 0.440476950000000, 0.476383160000000, 0.780805210000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.940476950000000, 0.476383160000000, 0.780805210000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.440476950000000, 0.976383160000000, 0.780805210000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.940476950000000, 0.976383160000000, 0.780805210000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.059523050000000, 0.226383160000000, 0.719194790000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.559523050000000, 0.226383160000000, 0.719194790000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.059523050000000, 0.726383160000000, 0.719194790000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 40 coordinates: [ 0.559523050000000, 0.726383160000000, 0.719194790000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 41 coordinates: [ 0.059523050000000, 0.023616840000000, 0.219194790000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.559523050000000, 0.023616840000000, 0.219194790000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.059523050000000, 0.523616840000000, 0.219194790000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.559523050000000, 0.523616840000000, 0.219194790000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.440476950000000, 0.273616840000000, 0.280805210000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.940476950000000, 0.273616840000000, 0.280805210000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.440476950000000, 0.773616840000000, 0.280805210000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 48 coordinates: [ 0.940476950000000, 0.773616840000000, 0.280805210000000 ] mass: 1.007940 reduced_to: 45 - symbol: Na # 49 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 50 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 51 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 52 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 53 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 54 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 55 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 56 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 57 coordinates: [ 0.368670765000000, 0.476352205000000, 0.247403090000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 58 coordinates: [ 0.868670765000000, 0.476352205000000, 0.247403090000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 59 coordinates: [ 0.368670765000000, 0.976352205000000, 0.247403090000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 60 coordinates: [ 0.868670765000000, 0.976352205000000, 0.247403090000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 61 coordinates: [ 0.131329235000000, 0.226352205000000, 0.252596910000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 62 coordinates: [ 0.631329235000000, 0.226352205000000, 0.252596910000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 63 coordinates: [ 0.131329235000000, 0.726352205000000, 0.252596910000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 64 coordinates: [ 0.631329235000000, 0.726352205000000, 0.252596910000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 65 coordinates: [ 0.131329235000000, 0.023647795000000, 0.752596910000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 66 coordinates: [ 0.631329235000000, 0.023647795000000, 0.752596910000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 67 coordinates: [ 0.131329235000000, 0.523647795000000, 0.752596910000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 68 coordinates: [ 0.631329235000000, 0.523647795000000, 0.752596910000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 69 coordinates: [ 0.368670765000000, 0.273647795000000, 0.747403090000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 70 coordinates: [ 0.868670765000000, 0.273647795000000, 0.747403090000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 71 coordinates: [ 0.368670765000000, 0.773647795000000, 0.747403090000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 72 coordinates: [ 0.868670765000000, 0.773647795000000, 0.747403090000000 ] 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) - [ -0.792058460000000, -0.188554200000000, -0.098624860000000 ] - [ -0.181736490000000, -1.040541300000000, -0.107704980000000 ] - [ -0.103004350000000, -0.118001830000000, -0.736342770000000 ]- # 2 (H) - [ -0.792058460000000, 0.188554200000000, -0.098624860000000 ] - [ 0.181736490000000, -1.040541300000000, 0.107704980000000 ] - [ -0.103004350000000, 0.118001830000000, -0.736342770000000 ]- # 3 (H) - [ -0.792058460000000, -0.188554200000000, -0.098624860000000 ] - [ -0.181736490000000, -1.040541300000000, -0.107704980000000 ] - [ -0.103004350000000, -0.118001830000000, -0.736342770000000 ]- # 4 (H) - [ -0.792058460000000, 0.188554200000000, -0.098624860000000 ] - [ 0.181736490000000, -1.040541300000000, 0.107704980000000 ] - [ -0.103004350000000, 0.118001830000000, -0.736342770000000 ]- # 5 (H) - [ -1.015518340000000, -0.177738050000000, -0.052706730000000 ] - [ -0.196557170000000, -0.814783990000000, -0.080855730000000 ] - [ -0.051715290000000, -0.042072810000000, -0.723228920000000 ]- # 6 (H) - [ -1.015518340000000, 0.177738050000000, -0.052706730000000 ] - [ 0.196557170000000, -0.814783990000000, 0.080855730000000 ] - [ -0.051715290000000, 0.042072810000000, -0.723228920000000 ]- # 7 (H) - [ -1.015518340000000, -0.177738050000000, -0.052706730000000 ] - [ -0.196557170000000, -0.814783990000000, -0.080855730000000 ] - [ -0.051715290000000, -0.042072810000000, -0.723228920000000 ]- # 8 (H) - [ -1.015518340000000, 0.177738050000000, -0.052706730000000 ] - [ 0.196557170000000, -0.814783990000000, 0.080855730000000 ] - [ -0.051715290000000, 0.042072810000000, -0.723228920000000 ]- # 9 (H) - [ -0.741832490000000, 0.032026650000000, 0.139558360000000 ] - [ 0.002054070000000, -0.698788100000000, -0.079047220000000 ] - [ 0.151324190000000, -0.064565110000000, -1.103084780000000 ]- # 10 (H) - [ -0.741832490000000, -0.032026650000000, 0.139558360000000 ] - [ -0.002054070000000, -0.698788100000000, 0.079047220000000 ] - [ 0.151324190000000, 0.064565110000000, -1.103084780000000 ]- # 11 (H) - [ -0.741832490000000, 0.032026650000000, 0.139558360000000 ] - [ 0.002054070000000, -0.698788100000000, -0.079047220000000 ] - [ 0.151324190000000, -0.064565110000000, -1.103084780000000 ]- # 12 (H) - [ -0.741832490000000, -0.032026650000000, 0.139558360000000 ] - [ -0.002054070000000, -0.698788100000000, 0.079047220000000 ] - [ 0.151324190000000, 0.064565110000000, -1.103084780000000 ]- # 13 (Na) - [ 1.009799450000000, -0.019779480000000, -0.054877340000000 ] - [ 0.054860730000000, 1.029618850000000, 0.001137270000000 ] - [ 0.054829070000000, -0.024256470000000, 1.021610350000000 ]- # 14 (Na) - [ 1.009799450000000, 0.019779480000000, -0.054877340000000 ] - [ -0.054860730000000, 1.029618850000000, -0.001137270000000 ] - [ 0.054829070000000, 0.024256470000000, 1.021610350000000 ]- # 15 (Na) - [ 1.036406320000000, 0.005028120000000, 0.017315490000000 ] - [ -0.013680590000000, 1.015033850000000, -0.046645410000000 ] - [ -0.005280970000000, -0.062569610000000, 1.055063760000000 ]- # 16 (Na) - [ 1.036406320000000, -0.005028120000000, 0.017315490000000 ] - [ 0.013680590000000, 1.015033850000000, 0.046645410000000 ] - [ -0.005280970000000, 0.062569610000000, 1.055063760000000 ]- # 17 (Na) - [ 1.036406320000000, 0.005028120000000, 0.017315490000000 ] - [ -0.013680590000000, 1.015033850000000, -0.046645410000000 ] - [ -0.005280970000000, -0.062569610000000, 1.055063760000000 ]- # 18 (Na) - [ 1.036406320000000, -0.005028120000000, 0.017315490000000 ] - [ 0.013680590000000, 1.015033850000000, 0.046645410000000 ] - [ -0.005280970000000, 0.062569610000000, 1.055063760000000 ]- # 19 (Al) - [ 2.016206510000000, -0.054372460000000, 0.043792830000000 ] - [ -0.011359910000000, 2.048540260000000, -0.000242750000000 ] - [ -0.037476240000000, -0.047189330000000, 1.993575070000000 ]- # 20 (Al) - [ 2.016206510000000, 0.054372460000000, 0.043792830000000 ] - [ 0.011359910000000, 2.048540260000000, 0.000242750000000 ] - [ -0.037476240000000, 0.047189330000000, 1.993575070000000 ]dielectric_constant: - 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