# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/29e18409-e67a-4948-a870-239b06bf7675/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 AlH3 / Pnnm (58) / materials id 570130](https://mdr.nims.go.jp/datasets/fb1d0939-35c6-4f38-af77-ce95e4575d77) ## 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: "Pnnm" number: 58 Hall_symbol: "-P 2 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.363480000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.255544170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.679049670000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.210237260000000, 0.912709320000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.789762740000000, 0.087290680000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.710237260000000, 0.587290680000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.289762740000000, 0.412709320000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: H # 7 coordinates: [ 0.793722280000000, 0.092253420000000, 0.302219820000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.104156980000000, 0.142181350000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.813170370000000, 0.807112790000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.206277720000000, 0.907746580000000, 0.302219820000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.686829630000000, 0.307112790000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.604156980000000, 0.357818650000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.706277720000000, 0.592253420000000, 0.197780180000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.395843020000000, 0.642181350000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.186829630000000, 0.192887210000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.895843020000000, 0.857818650000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.313170370000000, 0.692887210000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 19 coordinates: [ 0.293722280000000, 0.407746580000000, 0.197780180000000 ] mass: 1.007940 - symbol: H # 20 coordinates: [ 0.706277720000000, 0.592253420000000, 0.802219820000000 ] mass: 1.007940 - symbol: H # 21 coordinates: [ 0.206277720000000, 0.907746580000000, 0.697780180000000 ] mass: 1.007940 - symbol: H # 22 coordinates: [ 0.293722280000000, 0.407746580000000, 0.802219820000000 ] mass: 1.007940 - symbol: H # 23 coordinates: [ 0.793722280000000, 0.092253420000000, 0.697780180000000 ] mass: 1.007940 - symbol: H # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.186446113344321, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.137825637411839, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.176085799228447 ] # c*unit_cell: lattice: - [ 5.363480000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.255544170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.679049670000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.210237260000000, 0.912709320000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.789762740000000, 0.087290680000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.710237260000000, 0.587290680000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.289762740000000, 0.412709320000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.793722280000000, 0.092253420000000, 0.302219820000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.104156980000000, 0.142181350000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.813170370000000, 0.807112790000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.206277720000000, 0.907746580000000, 0.302219820000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.686829630000000, 0.307112790000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.604156980000000, 0.357818650000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.706277720000000, 0.592253420000000, 0.197780180000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.395843020000000, 0.642181350000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.186829630000000, 0.192887210000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.895843020000000, 0.857818650000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.313170370000000, 0.692887210000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.293722280000000, 0.407746580000000, 0.197780180000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.706277720000000, 0.592253420000000, 0.802219820000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.206277720000000, 0.907746580000000, 0.697780180000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.293722280000000, 0.407746580000000, 0.802219820000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.793722280000000, 0.092253420000000, 0.697780180000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 24supercell: lattice: - [ 10.726960000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.255544170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.358099340000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.105118630000000, 0.912709320000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.605118630000000, 0.912709320000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.105118630000000, 0.912709320000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.605118630000000, 0.912709320000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.394881370000000, 0.087290680000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.894881370000000, 0.087290680000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 7 coordinates: [ 0.394881370000000, 0.087290680000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 8 coordinates: [ 0.894881370000000, 0.087290680000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 9 coordinates: [ 0.355118630000000, 0.587290680000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.855118630000000, 0.587290680000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.355118630000000, 0.587290680000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 12 coordinates: [ 0.855118630000000, 0.587290680000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 17 coordinates: [ 0.144881370000000, 0.412709320000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.644881370000000, 0.412709320000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 19 coordinates: [ 0.144881370000000, 0.412709320000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 20 coordinates: [ 0.644881370000000, 0.412709320000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 21 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 21 - symbol: H # 25 coordinates: [ 0.396861140000000, 0.092253420000000, 0.151109910000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.896861140000000, 0.092253420000000, 0.151109910000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.396861140000000, 0.092253420000000, 0.651109910000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.896861140000000, 0.092253420000000, 0.651109910000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.052078490000000, 0.142181350000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.552078490000000, 0.142181350000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 31 coordinates: [ 0.052078490000000, 0.142181350000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 32 coordinates: [ 0.552078490000000, 0.142181350000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 33 coordinates: [ 0.406585185000000, 0.807112790000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.906585185000000, 0.807112790000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.406585185000000, 0.807112790000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.906585185000000, 0.807112790000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.103138860000000, 0.907746580000000, 0.151109910000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.603138860000000, 0.907746580000000, 0.151109910000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.103138860000000, 0.907746580000000, 0.651109910000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 40 coordinates: [ 0.603138860000000, 0.907746580000000, 0.651109910000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 41 coordinates: [ 0.343414815000000, 0.307112790000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.843414815000000, 0.307112790000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.343414815000000, 0.307112790000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.843414815000000, 0.307112790000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.302078490000000, 0.357818650000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.802078490000000, 0.357818650000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.302078490000000, 0.357818650000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 48 coordinates: [ 0.802078490000000, 0.357818650000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 49 coordinates: [ 0.353138860000000, 0.592253420000000, 0.098890090000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.853138860000000, 0.592253420000000, 0.098890090000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.353138860000000, 0.592253420000000, 0.598890090000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.853138860000000, 0.592253420000000, 0.598890090000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.197921510000000, 0.642181350000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 54 coordinates: [ 0.697921510000000, 0.642181350000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 55 coordinates: [ 0.197921510000000, 0.642181350000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 56 coordinates: [ 0.697921510000000, 0.642181350000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 57 coordinates: [ 0.093414815000000, 0.192887210000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.593414815000000, 0.192887210000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.093414815000000, 0.192887210000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 60 coordinates: [ 0.593414815000000, 0.192887210000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 61 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 62 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 63 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 64 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 65 coordinates: [ 0.447921510000000, 0.857818650000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 66 coordinates: [ 0.947921510000000, 0.857818650000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 67 coordinates: [ 0.447921510000000, 0.857818650000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 68 coordinates: [ 0.947921510000000, 0.857818650000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 69 coordinates: [ 0.156585185000000, 0.692887210000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 70 coordinates: [ 0.656585185000000, 0.692887210000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 71 coordinates: [ 0.156585185000000, 0.692887210000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 72 coordinates: [ 0.656585185000000, 0.692887210000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 73 coordinates: [ 0.146861140000000, 0.407746580000000, 0.098890090000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 74 coordinates: [ 0.646861140000000, 0.407746580000000, 0.098890090000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 75 coordinates: [ 0.146861140000000, 0.407746580000000, 0.598890090000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 76 coordinates: [ 0.646861140000000, 0.407746580000000, 0.598890090000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 77 coordinates: [ 0.353138860000000, 0.592253420000000, 0.401109910000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 78 coordinates: [ 0.853138860000000, 0.592253420000000, 0.401109910000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 79 coordinates: [ 0.353138860000000, 0.592253420000000, 0.901109910000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 80 coordinates: [ 0.853138860000000, 0.592253420000000, 0.901109910000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 81 coordinates: [ 0.103138860000000, 0.907746580000000, 0.348890090000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 82 coordinates: [ 0.603138860000000, 0.907746580000000, 0.348890090000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 83 coordinates: [ 0.103138860000000, 0.907746580000000, 0.848890090000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 84 coordinates: [ 0.603138860000000, 0.907746580000000, 0.848890090000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 85 coordinates: [ 0.146861140000000, 0.407746580000000, 0.401109910000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 86 coordinates: [ 0.646861140000000, 0.407746580000000, 0.401109910000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 87 coordinates: [ 0.146861140000000, 0.407746580000000, 0.901109910000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 88 coordinates: [ 0.646861140000000, 0.407746580000000, 0.901109910000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 89 coordinates: [ 0.396861140000000, 0.092253420000000, 0.348890090000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 90 coordinates: [ 0.896861140000000, 0.092253420000000, 0.348890090000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 91 coordinates: [ 0.396861140000000, 0.092253420000000, 0.848890090000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 92 coordinates: [ 0.896861140000000, 0.092253420000000, 0.848890090000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 93 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 93 - symbol: H # 94 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 93 - symbol: H # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 93 - symbol: H # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 93born_effective_charge:- # 1 (Al) - [ 2.628030070000000, -0.298074210000000, 0.000000000000000 ] - [ -0.265240130000000, 2.090469640000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.537154170000000 ]- # 2 (Al) - [ 2.628030070000000, -0.298074210000000, 0.000000000000000 ] - [ -0.265240130000000, 2.090469640000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.537154170000000 ]- # 3 (Al) - [ 2.628030070000000, 0.298074210000000, 0.000000000000000 ] - [ 0.265240130000000, 2.090469640000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.537154170000000 ]- # 4 (Al) - [ 2.286540810000000, 0.301824000000000, 0.000000000000000 ] - [ 0.594896390000000, 2.824019000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.001348930000000 ]- # 5 (Al) - [ 2.628030070000000, 0.298074210000000, 0.000000000000000 ] - [ 0.265240130000000, 2.090469640000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.537154170000000 ]- # 6 (Al) - [ 2.286540810000000, -0.301824000000000, 0.000000000000000 ] - [ -0.594896390000000, 2.824019000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.001348930000000 ]- # 7 (H) - [ -0.669755340000000, 0.068008270000000, -0.258030870000000 ] - [ 0.060177200000000, -0.582707550000000, 0.150923240000000 ] - [ -0.256066750000000, 0.116560880000000, -1.268622780000000 ]- # 8 (H) - [ -0.878138120000000, 0.197234580000000, 0.000000000000000 ] - [ 0.134428050000000, -0.639911620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.601302070000000 ]- # 9 (H) - 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