# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dcbfea21-74a7-47b9-8bda-e345e8c7352b/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 BeAlH5 / P2_1 (4) / materials id 23719](https://mdr.nims.go.jp/datasets/efb2b5a6-98f5-4143-8134-a2c7099f3b35) ## 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" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.494468660000000, 0.000000000000000, -0.205056900000000 ] # a - [ 0.000000000000000, 4.185381750000000, 0.000000000000000 ] # b - [ -0.325770510000000, 0.000000000000000, 5.991728690000000 ] # c points: - symbol: H # 1 coordinates: [ 0.860408670000000, 0.575286710000000, 0.446676940000000 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.139591330000000, 0.075286710000000, 0.553323060000000 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.262612740000000, 0.648447900000000, 0.734785460000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.737387260000000, 0.148447900000000, 0.265214540000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.741512010000000, 0.838844060000000, 0.733075620000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.258487990000000, 0.338844060000000, 0.266924380000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.912084920000000, 0.337642150000000, 0.901343200000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.087915080000000, 0.837642150000000, 0.098656800000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.417060250000000, 0.167445780000000, 0.911199160000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.582939750000000, 0.667445780000000, 0.088800840000000 ] mass: 1.007940 - symbol: Be # 11 coordinates: [ 0.999116250000000, 0.783209020000000, 0.614682990000000 ] mass: 9.012182 - symbol: Be # 12 coordinates: [ 0.000883750000000, 0.283209020000000, 0.385317010000000 ] mass: 9.012182 - symbol: Al # 13 coordinates: [ 0.756138870000000, 0.001124390000000, 0.997938090000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.243861130000000, 0.501124390000000, 0.002061910000000 ] mass: 26.981539 reciprocal_lattice: # without 2pi - [ 0.223049004968744, 0.000000000000000, 0.012127182631772 ] # a* - [ 0.000000000000000, 0.238926831465254, 0.000000000000000 ] # b* - [ 0.007633479396908, 0.000000000000000, 0.167311775005655 ] # c*unit_cell: lattice: - [ 4.494468660000000, 0.000000000000000, -0.205056900000000 ] # a - [ 0.000000000000000, 4.185381750000000, 0.000000000000000 ] # b - [ -0.325770510000000, 0.000000000000000, 5.991728690000000 ] # c points: - symbol: H # 1 coordinates: [ 0.860408670000000, 0.575286710000000, 0.446676940000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.139591330000000, 0.075286710000000, 0.553323060000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.262612740000000, 0.648447900000000, 0.734785460000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.737387260000000, 0.148447900000000, 0.265214540000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.741512010000000, 0.838844060000000, 0.733075620000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.258487990000000, 0.338844060000000, 0.266924380000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.912084920000000, 0.337642150000000, 0.901343200000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.087915080000000, 0.837642150000000, 0.098656800000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.417060250000000, 0.167445780000000, 0.911199160000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.582939750000000, 0.667445780000000, 0.088800840000000 ] mass: 1.007940 reduced_to: 10 - symbol: Be # 11 coordinates: [ 0.999116250000000, 0.783209020000000, 0.614682990000000 ] mass: 9.012182 reduced_to: 11 - symbol: Be # 12 coordinates: [ 0.000883750000000, 0.283209020000000, 0.385317010000000 ] mass: 9.012182 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.756138870000000, 0.001124390000000, 0.997938090000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.243861130000000, 0.501124390000000, 0.002061910000000 ] mass: 26.981539 reduced_to: 14supercell: lattice: - [ 8.988937320000000, 0.000000000000000, -0.410113800000000 ] # a - [ 0.000000000000000, 8.370763500000001, 0.000000000000000 ] # b - [ -0.651541020000000, 0.000000000000000, 11.983457380000001 ] # c points: - symbol: H # 1 coordinates: [ 0.430204335000000, 0.287643355000000, 0.223338470000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.930204335000000, 0.287643355000000, 0.223338470000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.430204335000000, 0.787643355000000, 0.223338470000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 4 coordinates: [ 0.930204335000000, 0.787643355000000, 0.223338470000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 5 coordinates: [ 0.430204335000000, 0.287643355000000, 0.723338470000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 6 coordinates: [ 0.930204335000000, 0.287643355000000, 0.723338470000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 7 coordinates: [ 0.430204335000000, 0.787643355000000, 0.723338470000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 8 coordinates: [ 0.930204335000000, 0.787643355000000, 0.723338470000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 9 coordinates: [ 0.069795665000000, 0.037643355000000, 0.276661530000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.569795665000000, 0.037643355000000, 0.276661530000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 11 coordinates: [ 0.069795665000000, 0.537643355000000, 0.276661530000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 12 coordinates: [ 0.569795665000000, 0.537643355000000, 0.276661530000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 13 coordinates: [ 0.069795665000000, 0.037643355000000, 0.776661530000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 14 coordinates: [ 0.569795665000000, 0.037643355000000, 0.776661530000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 15 coordinates: [ 0.069795665000000, 0.537643355000000, 0.776661530000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 16 coordinates: [ 0.569795665000000, 0.537643355000000, 0.776661530000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 17 coordinates: [ 0.131306370000000, 0.324223950000000, 0.367392730000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.631306370000000, 0.324223950000000, 0.367392730000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.131306370000000, 0.824223950000000, 0.367392730000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 20 coordinates: [ 0.631306370000000, 0.824223950000000, 0.367392730000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 21 coordinates: [ 0.131306370000000, 0.324223950000000, 0.867392730000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 22 coordinates: [ 0.631306370000000, 0.324223950000000, 0.867392730000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 23 coordinates: [ 0.131306370000000, 0.824223950000000, 0.867392730000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 24 coordinates: [ 0.631306370000000, 0.824223950000000, 0.867392730000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 25 coordinates: [ 0.368693630000000, 0.074223950000000, 0.132607270000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.868693630000000, 0.074223950000000, 0.132607270000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.368693630000000, 0.574223950000000, 0.132607270000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.868693630000000, 0.574223950000000, 0.132607270000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.368693630000000, 0.074223950000000, 0.632607270000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 30 coordinates: [ 0.868693630000000, 0.074223950000000, 0.632607270000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 31 coordinates: [ 0.368693630000000, 0.574223950000000, 0.632607270000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 32 coordinates: [ 0.868693630000000, 0.574223950000000, 0.632607270000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 33 coordinates: [ 0.370756005000000, 0.419422030000000, 0.366537810000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.870756005000000, 0.419422030000000, 0.366537810000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.370756005000000, 0.919422030000000, 0.366537810000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.870756005000000, 0.919422030000000, 0.366537810000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.370756005000000, 0.419422030000000, 0.866537810000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 38 coordinates: [ 0.870756005000000, 0.419422030000000, 0.866537810000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 39 coordinates: [ 0.370756005000000, 0.919422030000000, 0.866537810000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 40 coordinates: [ 0.870756005000000, 0.919422030000000, 0.866537810000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 41 coordinates: [ 0.129243995000000, 0.169422030000000, 0.133462190000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.629243995000000, 0.169422030000000, 0.133462190000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.129243995000000, 0.669422030000000, 0.133462190000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.629243995000000, 0.669422030000000, 0.133462190000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.129243995000000, 0.169422030000000, 0.633462190000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 46 coordinates: [ 0.629243995000000, 0.169422030000000, 0.633462190000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 47 coordinates: [ 0.129243995000000, 0.669422030000000, 0.633462190000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 48 coordinates: [ 0.629243995000000, 0.669422030000000, 0.633462190000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 49 coordinates: [ 0.456042460000000, 0.168821075000000, 0.450671600000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.956042460000000, 0.168821075000000, 0.450671600000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.456042460000000, 0.668821075000000, 0.450671600000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.956042460000000, 0.668821075000000, 0.450671600000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.456042460000000, 0.168821075000000, 0.950671600000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 54 coordinates: [ 0.956042460000000, 0.168821075000000, 0.950671600000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 55 coordinates: [ 0.456042460000000, 0.668821075000000, 0.950671600000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 56 coordinates: [ 0.956042460000000, 0.668821075000000, 0.950671600000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 57 coordinates: [ 0.043957540000000, 0.418821075000000, 0.049328400000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.543957540000000, 0.418821075000000, 0.049328400000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.043957540000000, 0.918821075000000, 0.049328400000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 60 coordinates: [ 0.543957540000000, 0.918821075000000, 0.049328400000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 61 coordinates: [ 0.043957540000000, 0.418821075000000, 0.549328400000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 62 coordinates: [ 0.543957540000000, 0.418821075000000, 0.549328400000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 63 coordinates: [ 0.043957540000000, 0.918821075000000, 0.549328400000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 64 coordinates: [ 0.543957540000000, 0.918821075000000, 0.549328400000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 65 coordinates: [ 0.208530125000000, 0.083722890000000, 0.455599580000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 66 coordinates: [ 0.708530125000000, 0.083722890000000, 0.455599580000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 67 coordinates: [ 0.208530125000000, 0.583722890000000, 0.455599580000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 68 coordinates: [ 0.708530125000000, 0.583722890000000, 0.455599580000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 69 coordinates: [ 0.208530125000000, 0.083722890000000, 0.955599580000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 70 coordinates: [ 0.708530125000000, 0.083722890000000, 0.955599580000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 71 coordinates: [ 0.208530125000000, 0.583722890000000, 0.955599580000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 72 coordinates: [ 0.708530125000000, 0.583722890000000, 0.955599580000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 73 coordinates: [ 0.291469875000000, 0.333722890000000, 0.044400420000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 74 coordinates: [ 0.791469875000000, 0.333722890000000, 0.044400420000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 75 coordinates: [ 0.291469875000000, 0.833722890000000, 0.044400420000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 76 coordinates: [ 0.791469875000000, 0.833722890000000, 0.044400420000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 77 coordinates: [ 0.291469875000000, 0.333722890000000, 0.544400420000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 78 coordinates: [ 0.791469875000000, 0.333722890000000, 0.544400420000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 79 coordinates: [ 0.291469875000000, 0.833722890000000, 0.544400420000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 80 coordinates: [ 0.791469875000000, 0.833722890000000, 0.544400420000000 ] mass: 1.007940 reduced_to: 73 - symbol: Be # 81 coordinates: [ 0.499558125000000, 0.391604510000000, 0.307341495000000 ] mass: 9.012182 reduced_to: 81 - symbol: Be # 82 coordinates: [ 0.999558125000000, 0.391604510000000, 0.307341495000000 ] mass: 9.012182 reduced_to: 81 - symbol: Be # 83 coordinates: [ 0.499558125000000, 0.891604510000000, 0.307341495000000 ] mass: 9.012182 reduced_to: 81 - symbol: Be # 84 coordinates: [ 0.999558125000000, 0.891604510000000, 0.307341495000000 ] mass: 9.012182 reduced_to: 81 - symbol: Be # 85 coordinates: [ 0.499558125000000, 0.391604510000000, 0.807341495000000 ] mass: 9.012182 reduced_to: 81 - symbol: Be # 86 coordinates: [ 0.999558125000000, 0.391604510000000, 0.807341495000000 ] mass: 9.012182 reduced_to: 81 - symbol: Be # 87 coordinates: [ 0.499558125000000, 0.891604510000000, 0.807341495000000 ] mass: 9.012182 reduced_to: 81 - symbol: Be # 88 coordinates: [ 0.999558125000000, 0.891604510000000, 0.807341495000000 ] mass: 9.012182 reduced_to: 81 - symbol: Be # 89 coordinates: [ 0.000441875000000, 0.141604510000000, 0.192658505000000 ] mass: 9.012182 reduced_to: 89 - symbol: Be # 90 coordinates: [ 0.500441875000000, 0.141604510000000, 0.192658505000000 ] mass: 9.012182 reduced_to: 89 - symbol: Be # 91 coordinates: [ 0.000441875000000, 0.641604510000000, 0.192658505000000 ] mass: 9.012182 reduced_to: 89 - symbol: Be # 92 coordinates: [ 0.500441875000000, 0.641604510000000, 0.192658505000000 ] mass: 9.012182 reduced_to: 89 - symbol: Be # 93 coordinates: [ 0.000441875000000, 0.141604510000000, 0.692658505000000 ] mass: 9.012182 reduced_to: 89 - symbol: Be # 94 coordinates: [ 0.500441875000000, 0.141604510000000, 0.692658505000000 ] mass: 9.012182 reduced_to: 89 - symbol: Be # 95 coordinates: [ 0.000441875000000, 0.641604510000000, 0.692658505000000 ] mass: 9.012182 reduced_to: 89 - symbol: Be # 96 coordinates: [ 0.500441875000000, 0.641604510000000, 0.692658505000000 ] mass: 9.012182 reduced_to: 89 - symbol: Al # 97 coordinates: [ 0.378069435000000, 0.000562195000000, 0.498969045000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 98 coordinates: [ 0.878069435000000, 0.000562195000000, 0.498969045000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 99 coordinates: [ 0.378069435000000, 0.500562195000000, 0.498969045000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 100 coordinates: [ 0.878069435000000, 0.500562195000000, 0.498969045000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 101 coordinates: [ 0.378069435000000, 0.000562195000000, 0.998969045000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 102 coordinates: [ 0.878069435000000, 0.000562195000000, 0.998969045000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 103 coordinates: [ 0.378069435000000, 0.500562195000000, 0.998969045000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 104 coordinates: [ 0.878069435000000, 0.500562195000000, 0.998969045000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 105 coordinates: [ 0.121930565000000, 0.250562195000000, 0.001030955000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 106 coordinates: [ 0.621930565000000, 0.250562195000000, 0.001030955000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 107 coordinates: [ 0.121930565000000, 0.750562195000000, 0.001030955000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 108 coordinates: [ 0.621930565000000, 0.750562195000000, 0.001030955000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 109 coordinates: [ 0.121930565000000, 0.250562195000000, 0.501030955000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 110 coordinates: [ 0.621930565000000, 0.250562195000000, 0.501030955000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 111 coordinates: [ 0.121930565000000, 0.750562195000000, 0.501030955000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 112 coordinates: [ 0.621930565000000, 0.750562195000000, 0.501030955000000 ] mass: 26.981539 reduced_to: 105born_effective_charge:- # 1 (H) - [ -0.270722110000000, 0.058899640000000, 0.018797270000000 ] - [ 0.043126280000000, -0.793781400000000, -0.248538340000000 ] - [ 0.006026240000000, -0.298739470000000, -0.635486500000000 ]- # 2 (H) - [ -0.270722110000000, -0.058899640000000, 0.018797270000000 ] - [ -0.043126280000000, -0.793781400000000, 0.248538340000000 ] - [ 0.006026240000000, 0.298739470000000, -0.635486500000000 ]- # 3 (H) - [ -0.560780910000000, 0.108579940000000, -0.202308300000000 ] - [ 0.079130030000000, -0.619000590000000, 0.185174220000000 ] - [ -0.172074910000000, 0.216178720000000, -0.869493530000000 ]- # 4 (H) - [ -0.560780910000000, -0.108579940000000, -0.202308300000000 ] - [ -0.079130030000000, -0.619000590000000, -0.185174220000000 ] - [ -0.172074910000000, -0.216178720000000, -0.869493530000000 ]- # 5 (H) - [ -0.616027990000000, 0.118821830000000, 0.273934180000000 ] - [ 0.145361510000000, -0.583229370000000, -0.172106850000000 ] - [ 0.262938830000000, -0.119516070000000, -0.864963390000000 ]- # 6 (H) - [ -0.616027990000000, -0.118821830000000, 0.273934180000000 ] - [ -0.145361510000000, -0.583229370000000, 0.172106850000000 ] - [ 0.262938830000000, 0.119516070000000, -0.864963390000000 ]- # 7 (H) - [ -0.871614910000000, -0.245784970000000, 0.017530980000000 ] - [ -0.298022750000000, -0.971259500000000, 0.051786920000000 ] - [ 0.028366030000000, 0.037357890000000, -0.502038440000000 ]- # 8 (H) - [ -0.871614910000000, 0.245784970000000, 0.017530980000000 ] - [ 0.298022750000000, -0.971259500000000, -0.051786920000000 ] - [ 0.028366030000000, -0.037357890000000, -0.502038440000000 ]- # 9 (H) - [ -1.052967390000000, 0.368472110000000, 0.033503360000000 ] - [ 0.351682160000000, -0.979396050000000, -0.042799120000000 ] - [ 0.025633480000000, -0.021404280000000, -0.466629400000000 ]- # 10 (H) - [ -1.052967390000000, -0.368472110000000, 0.033503360000000 ] - [ -0.351682160000000, -0.979396050000000, 0.042799120000000 ] - [ 0.025633480000000, 0.021404280000000, -0.466629400000000 ]- # 11 (Be) - [ 0.762449450000000, -0.065331740000000, -0.039288210000000 ] - [ 0.008139630000000, 1.215267140000000, 0.031564640000000 ] - [ -0.037174220000000, -0.190121070000000, 1.305890750000000 ]- # 12 (Be) - [ 0.762449450000000, 0.065331740000000, -0.039288210000000 ] - [ -0.008139630000000, 1.215267140000000, -0.031564640000000 ] - [ -0.037174220000000, 0.190121070000000, 1.305890750000000 ]- # 13 (Al) - [ 2.609663840000000, 0.335139520000000, -0.102169290000000 ] - [ -0.179443560000000, 2.731399770000000, -0.025645120000000 ] - [ -0.113715450000000, 0.308925040000000, 2.032720530000000 ]- # 14 (Al) - [ 2.609663840000000, -0.335139520000000, -0.102169290000000 ] - [ 0.179443560000000, 2.731399770000000, 0.025645120000000 ] - [ -0.113715450000000, -0.308925040000000, 2.032720530000000 ]dielectric_constant: - [ 4.088391970000000, 0.000000000000000, -0.027844050000000 ] - 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