# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/16b35ac9-ad96-4105-a591-1b895c3cb16e/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 Na2BeH4 / P2_1/m (11) / materials id 568987](https://mdr.nims.go.jp/datasets/7cabfccf-f3ed-4d08-a682-c59fee934f45) ## 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/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.927390770000000, 0.000000000000000, -0.234341880000000 ] # a - [ 0.000000000000000, 4.893416030000000, 0.000000000000000 ] # b - [ -1.298724560000000, 0.000000000000000, 6.427260290000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.218902560000000, 0.750000000000000, 0.531959140000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.781097440000000, 0.250000000000000, 0.468040860000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.729335350000000, 0.250000000000000, 0.947222780000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.270664650000000, 0.750000000000000, 0.052777220000000 ] mass: 22.989769 - symbol: Be # 5 coordinates: [ 0.788309670000000, 0.750000000000000, 0.716215430000000 ] mass: 9.012182 - symbol: Be # 6 coordinates: [ 0.211690330000000, 0.250000000000000, 0.283784570000000 ] mass: 9.012182 - symbol: H # 7 coordinates: [ 0.419649300000000, 0.250000000000000, 0.160564630000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.330232600000000, 0.250000000000000, 0.508515860000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.031280980000000, 0.483062640000000, 0.234393990000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.580350700000000, 0.750000000000000, 0.839435370000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.031280980000000, 0.016937360000000, 0.234393990000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.968719020000000, 0.983062640000000, 0.765606010000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.968719020000000, 0.516937360000000, 0.765606010000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.669767400000000, 0.750000000000000, 0.491484140000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.204916417374530, 0.000000000000000, 0.041406442556182 ] # a* - [ 0.000000000000000, 0.204356219432256, 0.000000000000000 ] # b* - [ 0.007471379145034, 0.000000000000000, 0.157096992814138 ] # c*unit_cell: lattice: - [ 4.927390770000000, 0.000000000000000, -0.234341880000000 ] # a - [ 0.000000000000000, 4.893416030000000, 0.000000000000000 ] # b - [ -1.298724560000000, 0.000000000000000, 6.427260290000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.218902560000000, 0.750000000000000, 0.531959140000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.781097440000000, 0.250000000000000, 0.468040860000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.729335350000000, 0.250000000000000, 0.947222780000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.270664650000000, 0.750000000000000, 0.052777220000000 ] mass: 22.989769 reduced_to: 4 - symbol: Be # 5 coordinates: [ 0.788309670000000, 0.750000000000000, 0.716215430000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 6 coordinates: [ 0.211690330000000, 0.250000000000000, 0.283784570000000 ] mass: 9.012182 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.419649300000000, 0.250000000000000, 0.160564630000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.330232600000000, 0.250000000000000, 0.508515860000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.031280980000000, 0.483062640000000, 0.234393990000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.580350700000000, 0.750000000000000, 0.839435370000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.031280980000000, 0.016937360000000, 0.234393990000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.968719020000000, 0.983062640000000, 0.765606010000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.968719020000000, 0.516937360000000, 0.765606010000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.669767400000000, 0.750000000000000, 0.491484140000000 ] mass: 1.007940 reduced_to: 14supercell: lattice: - [ 9.854781539999999, 0.000000000000000, -0.468683760000000 ] # a - [ 0.000000000000000, 9.786832060000000, 0.000000000000000 ] # b - [ -2.597449120000000, 0.000000000000000, 12.854520580000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.109451280000000, 0.375000000000000, 0.265979570000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.609451280000000, 0.375000000000000, 0.265979570000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.109451280000000, 0.875000000000000, 0.265979570000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.609451280000000, 0.875000000000000, 0.265979570000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.109451280000000, 0.375000000000000, 0.765979570000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.609451280000000, 0.375000000000000, 0.765979570000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.109451280000000, 0.875000000000000, 0.765979570000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.609451280000000, 0.875000000000000, 0.765979570000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.390548720000000, 0.125000000000000, 0.234020430000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.890548720000000, 0.125000000000000, 0.234020430000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.390548720000000, 0.625000000000000, 0.234020430000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.890548720000000, 0.625000000000000, 0.234020430000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.390548720000000, 0.125000000000000, 0.734020430000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 14 coordinates: [ 0.890548720000000, 0.125000000000000, 0.734020430000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 15 coordinates: [ 0.390548720000000, 0.625000000000000, 0.734020430000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 16 coordinates: [ 0.890548720000000, 0.625000000000000, 0.734020430000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 17 coordinates: [ 0.364667675000000, 0.125000000000000, 0.473611390000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.864667675000000, 0.125000000000000, 0.473611390000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.364667675000000, 0.625000000000000, 0.473611390000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.864667675000000, 0.625000000000000, 0.473611390000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.364667675000000, 0.125000000000000, 0.973611390000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 22 coordinates: [ 0.864667675000000, 0.125000000000000, 0.973611390000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 23 coordinates: [ 0.364667675000000, 0.625000000000000, 0.973611390000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 24 coordinates: [ 0.864667675000000, 0.625000000000000, 0.973611390000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 25 coordinates: [ 0.135332325000000, 0.375000000000000, 0.026388610000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.635332325000000, 0.375000000000000, 0.026388610000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.135332325000000, 0.875000000000000, 0.026388610000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.635332325000000, 0.875000000000000, 0.026388610000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.135332325000000, 0.375000000000000, 0.526388610000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 30 coordinates: [ 0.635332325000000, 0.375000000000000, 0.526388610000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 31 coordinates: [ 0.135332325000000, 0.875000000000000, 0.526388610000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 32 coordinates: [ 0.635332325000000, 0.875000000000000, 0.526388610000000 ] mass: 22.989769 reduced_to: 25 - symbol: Be # 33 coordinates: [ 0.394154835000000, 0.375000000000000, 0.358107715000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 34 coordinates: [ 0.894154835000000, 0.375000000000000, 0.358107715000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 35 coordinates: [ 0.394154835000000, 0.875000000000000, 0.358107715000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 36 coordinates: [ 0.894154835000000, 0.875000000000000, 0.358107715000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 37 coordinates: [ 0.394154835000000, 0.375000000000000, 0.858107715000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 38 coordinates: [ 0.894154835000000, 0.375000000000000, 0.858107715000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 39 coordinates: [ 0.394154835000000, 0.875000000000000, 0.858107715000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 40 coordinates: [ 0.894154835000000, 0.875000000000000, 0.858107715000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 41 coordinates: [ 0.105845165000000, 0.125000000000000, 0.141892285000000 ] mass: 9.012182 reduced_to: 41 - symbol: Be # 42 coordinates: [ 0.605845165000000, 0.125000000000000, 0.141892285000000 ] mass: 9.012182 reduced_to: 41 - symbol: Be # 43 coordinates: [ 0.105845165000000, 0.625000000000000, 0.141892285000000 ] mass: 9.012182 reduced_to: 41 - symbol: Be # 44 coordinates: [ 0.605845165000000, 0.625000000000000, 0.141892285000000 ] mass: 9.012182 reduced_to: 41 - symbol: Be # 45 coordinates: [ 0.105845165000000, 0.125000000000000, 0.641892285000000 ] mass: 9.012182 reduced_to: 41 - symbol: Be # 46 coordinates: [ 0.605845165000000, 0.125000000000000, 0.641892285000000 ] mass: 9.012182 reduced_to: 41 - symbol: Be # 47 coordinates: [ 0.105845165000000, 0.625000000000000, 0.641892285000000 ] mass: 9.012182 reduced_to: 41 - symbol: Be # 48 coordinates: [ 0.605845165000000, 0.625000000000000, 0.641892285000000 ] mass: 9.012182 reduced_to: 41 - symbol: H # 49 coordinates: [ 0.209824650000000, 0.125000000000000, 0.080282315000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.709824650000000, 0.125000000000000, 0.080282315000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.209824650000000, 0.625000000000000, 0.080282315000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.709824650000000, 0.625000000000000, 0.080282315000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.209824650000000, 0.125000000000000, 0.580282315000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 54 coordinates: [ 0.709824650000000, 0.125000000000000, 0.580282315000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 55 coordinates: [ 0.209824650000000, 0.625000000000000, 0.580282315000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 56 coordinates: [ 0.709824650000000, 0.625000000000000, 0.580282315000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 57 coordinates: [ 0.165116300000000, 0.125000000000000, 0.254257930000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.665116300000000, 0.125000000000000, 0.254257930000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.165116300000000, 0.625000000000000, 0.254257930000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 60 coordinates: [ 0.665116300000000, 0.625000000000000, 0.254257930000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 61 coordinates: [ 0.165116300000000, 0.125000000000000, 0.754257930000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 62 coordinates: [ 0.665116300000000, 0.125000000000000, 0.754257930000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 63 coordinates: [ 0.165116300000000, 0.625000000000000, 0.754257930000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 64 coordinates: [ 0.665116300000000, 0.625000000000000, 0.754257930000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 65 coordinates: [ 0.015640490000000, 0.241531320000000, 0.117196995000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 66 coordinates: [ 0.515640490000000, 0.241531320000000, 0.117196995000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 67 coordinates: [ 0.015640490000000, 0.741531320000000, 0.117196995000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 68 coordinates: [ 0.515640490000000, 0.741531320000000, 0.117196995000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 69 coordinates: [ 0.015640490000000, 0.241531320000000, 0.617196995000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 70 coordinates: [ 0.515640490000000, 0.241531320000000, 0.617196995000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 71 coordinates: [ 0.015640490000000, 0.741531320000000, 0.617196995000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 72 coordinates: [ 0.515640490000000, 0.741531320000000, 0.617196995000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 73 coordinates: [ 0.290175350000000, 0.375000000000000, 0.419717685000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 74 coordinates: [ 0.790175350000000, 0.375000000000000, 0.419717685000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 75 coordinates: [ 0.290175350000000, 0.875000000000000, 0.419717685000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 76 coordinates: [ 0.790175350000000, 0.875000000000000, 0.419717685000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 77 coordinates: [ 0.290175350000000, 0.375000000000000, 0.919717685000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 78 coordinates: [ 0.790175350000000, 0.375000000000000, 0.919717685000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 79 coordinates: [ 0.290175350000000, 0.875000000000000, 0.919717685000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 80 coordinates: [ 0.790175350000000, 0.875000000000000, 0.919717685000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 81 coordinates: [ 0.015640490000000, 0.008468680000000, 0.117196995000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 82 coordinates: [ 0.515640490000000, 0.008468680000000, 0.117196995000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 83 coordinates: [ 0.015640490000000, 0.508468680000000, 0.117196995000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 84 coordinates: [ 0.515640490000000, 0.508468680000000, 0.117196995000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 85 coordinates: [ 0.015640490000000, 0.008468680000000, 0.617196995000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 86 coordinates: [ 0.515640490000000, 0.008468680000000, 0.617196995000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 87 coordinates: [ 0.015640490000000, 0.508468680000000, 0.617196995000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 88 coordinates: [ 0.515640490000000, 0.508468680000000, 0.617196995000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 89 coordinates: [ 0.484359510000000, 0.491531320000000, 0.382803005000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 90 coordinates: [ 0.984359510000000, 0.491531320000000, 0.382803005000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 91 coordinates: [ 0.484359510000000, 0.991531320000000, 0.382803005000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 92 coordinates: [ 0.984359510000000, 0.991531320000000, 0.382803005000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 93 coordinates: [ 0.484359510000000, 0.491531320000000, 0.882803005000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 94 coordinates: [ 0.984359510000000, 0.491531320000000, 0.882803005000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 95 coordinates: [ 0.484359510000000, 0.991531320000000, 0.882803005000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 96 coordinates: [ 0.984359510000000, 0.991531320000000, 0.882803005000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 97 coordinates: [ 0.484359510000000, 0.258468680000000, 0.382803005000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 98 coordinates: [ 0.984359510000000, 0.258468680000000, 0.382803005000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 99 coordinates: [ 0.484359510000000, 0.758468680000000, 0.382803005000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 100 coordinates: [ 0.984359510000000, 0.758468680000000, 0.382803005000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 101 coordinates: [ 0.484359510000000, 0.258468680000000, 0.882803005000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 102 coordinates: [ 0.984359510000000, 0.258468680000000, 0.882803005000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 103 coordinates: [ 0.484359510000000, 0.758468680000000, 0.882803005000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 104 coordinates: [ 0.984359510000000, 0.758468680000000, 0.882803005000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 105 coordinates: [ 0.334883700000000, 0.375000000000000, 0.245742070000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 106 coordinates: [ 0.834883700000000, 0.375000000000000, 0.245742070000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 107 coordinates: [ 0.334883700000000, 0.875000000000000, 0.245742070000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 108 coordinates: [ 0.834883700000000, 0.875000000000000, 0.245742070000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 109 coordinates: [ 0.334883700000000, 0.375000000000000, 0.745742070000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 110 coordinates: [ 0.834883700000000, 0.375000000000000, 0.745742070000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 111 coordinates: [ 0.334883700000000, 0.875000000000000, 0.745742070000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 112 coordinates: [ 0.834883700000000, 0.875000000000000, 0.745742070000000 ] mass: 1.007940 reduced_to: 105born_effective_charge:- # 1 (Na) - [ 1.050090360000000, 0.000000000000000, -0.067774090000000 ] - [ 0.000000000000000, 1.003098600000000, 0.000000000000000 ] - [ -0.036838520000000, 0.000000000000000, 0.850053430000000 ]- # 2 (Na) - [ 1.050090360000000, 0.000000000000000, -0.067774090000000 ] - [ 0.000000000000000, 1.003098600000000, 0.000000000000000 ] - [ -0.036838520000000, 0.000000000000000, 0.850053430000000 ]- # 3 (Na) - [ 1.000750490000000, 0.000000000000000, 0.064263020000000 ] - [ 0.000000000000000, 1.048012850000000, 0.000000000000000 ] - [ 0.046285740000000, 0.000000000000000, 1.158932580000000 ]- # 4 (Na) - [ 1.000750490000000, 0.000000000000000, 0.064263020000000 ] - [ 0.000000000000000, 1.048012850000000, 0.000000000000000 ] - [ 0.046285740000000, 0.000000000000000, 1.158932580000000 ]- # 5 (Be) - [ 0.419911530000000, 0.000000000000000, -0.024267120000000 ] - [ 0.000000000000000, 0.303768140000000, 0.000000000000000 ] - [ -0.045046220000000, 0.000000000000000, 0.447149010000000 ]- # 6 (Be) - [ 0.419911530000000, 0.000000000000000, -0.024267120000000 ] - [ 0.000000000000000, 0.303768140000000, 0.000000000000000 ] - [ -0.045046220000000, 0.000000000000000, 0.447149010000000 ]- # 7 (H) - [ -0.775582770000000, 0.000000000000000, 0.195303070000000 ] - [ 0.000000000000000, -0.476502470000000, 0.000000000000000 ] - [ 0.197229630000000, 0.000000000000000, -0.650107710000000 ]- # 8 (H) - [ -0.549956010000000, 0.000000000000000, -0.087797950000000 ] - [ 0.000000000000000, -0.517418460000000, 0.000000000000000 ] - [ -0.103028620000000, 0.000000000000000, -0.786210540000000 ]- # 9 (H) - [ -0.572606800000000, 0.125630990000000, -0.039863470000000 ] - [ 0.139062820000000, -0.680479330000000, 0.070142320000000 ] - [ -0.029301000000000, 0.049589520000000, -0.509908380000000 ]- # 10 (H) - [ -0.775582770000000, 0.000000000000000, 0.195303070000000 ] - [ 0.000000000000000, -0.476502470000000, 0.000000000000000 ] - 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