# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8d4970d8-5e46-49f6-9948-d8def7e72d18/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 NaAlI4 / Pnma (62) / materials id 29395](https://mdr.nims.go.jp/datasets/c5f4f15f-3627-47bf-a179-7da0fcab6b7d) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 14.729745960000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.128296790000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.058827819999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.151926980000000, 0.250000000000000, 0.448711380000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.348073020000000, 0.750000000000000, 0.948711380000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.848073020000000, 0.750000000000000, 0.551288620000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.651926980000000, 0.250000000000000, 0.051288620000000 ] mass: 22.989769 - symbol: Al # 5 coordinates: [ 0.899139270000000, 0.250000000000000, 0.301593990000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.600860730000000, 0.750000000000000, 0.801593990000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.100860730000000, 0.750000000000000, 0.698406010000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.399139270000000, 0.250000000000000, 0.198406010000000 ] mass: 26.981539 - symbol: I # 9 coordinates: [ 0.037929680000000, 0.250000000000000, 0.116455570000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.462070320000000, 0.750000000000000, 0.616455570000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.962070320000000, 0.750000000000000, 0.883544430000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.537929680000000, 0.250000000000000, 0.383544430000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.447508900000000, 0.250000000000000, 0.894820310000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.052491100000000, 0.750000000000000, 0.394820310000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.552491100000000, 0.750000000000000, 0.105179690000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.947508900000000, 0.250000000000000, 0.605179690000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.201261330000000, 0.999866180000000, 0.761927580000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.298738670000000, 0.000133820000000, 0.261927580000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.798738670000000, 0.499866180000000, 0.238072420000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.701261330000000, 0.500133820000000, 0.738072420000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.798738670000000, 0.000133820000000, 0.238072420000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.701261330000000, 0.999866180000000, 0.738072420000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.201261330000000, 0.500133820000000, 0.761927580000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.298738670000000, 0.499866180000000, 0.261927580000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.067889833451004, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.123027003791283, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.124087525175591 ] # c*unit_cell: lattice: - [ 14.729745960000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.128296790000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.058827819999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.151926980000000, 0.250000000000000, 0.448711380000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.348073020000000, 0.750000000000000, 0.948711380000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.848073020000000, 0.750000000000000, 0.551288620000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.651926980000000, 0.250000000000000, 0.051288620000000 ] mass: 22.989769 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.899139270000000, 0.250000000000000, 0.301593990000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.600860730000000, 0.750000000000000, 0.801593990000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.100860730000000, 0.750000000000000, 0.698406010000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.399139270000000, 0.250000000000000, 0.198406010000000 ] mass: 26.981539 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.037929680000000, 0.250000000000000, 0.116455570000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.462070320000000, 0.750000000000000, 0.616455570000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.962070320000000, 0.750000000000000, 0.883544430000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.537929680000000, 0.250000000000000, 0.383544430000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.447508900000000, 0.250000000000000, 0.894820310000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.052491100000000, 0.750000000000000, 0.394820310000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.552491100000000, 0.750000000000000, 0.105179690000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.947508900000000, 0.250000000000000, 0.605179690000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.201261330000000, 0.999866180000000, 0.761927580000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.298738670000000, 0.000133820000000, 0.261927580000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.798738670000000, 0.499866180000000, 0.238072420000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.701261330000000, 0.500133820000000, 0.738072420000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.798738670000000, 0.000133820000000, 0.238072420000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.701261330000000, 0.999866180000000, 0.738072420000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.201261330000000, 0.500133820000000, 0.761927580000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.298738670000000, 0.499866180000000, 0.261927580000000 ] mass: 126.904470 reduced_to: 24supercell: lattice: - [ 14.729745960000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.256593580000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.117655639999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.151926980000000, 0.125000000000000, 0.224355690000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.151926980000000, 0.625000000000000, 0.224355690000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.151926980000000, 0.125000000000000, 0.724355690000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.151926980000000, 0.625000000000000, 0.724355690000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.348073020000000, 0.375000000000000, 0.474355690000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.348073020000000, 0.875000000000000, 0.474355690000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.348073020000000, 0.375000000000000, 0.974355690000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.348073020000000, 0.875000000000000, 0.974355690000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.848073020000000, 0.375000000000000, 0.275644310000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.848073020000000, 0.875000000000000, 0.275644310000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.848073020000000, 0.375000000000000, 0.775644310000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.848073020000000, 0.875000000000000, 0.775644310000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.651926980000000, 0.125000000000000, 0.025644310000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.651926980000000, 0.625000000000000, 0.025644310000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.651926980000000, 0.125000000000000, 0.525644310000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.651926980000000, 0.625000000000000, 0.525644310000000 ] mass: 22.989769 reduced_to: 13 - symbol: Al # 17 coordinates: [ 0.899139270000000, 0.125000000000000, 0.150796995000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.899139270000000, 0.625000000000000, 0.150796995000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 19 coordinates: [ 0.899139270000000, 0.125000000000000, 0.650796995000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 20 coordinates: [ 0.899139270000000, 0.625000000000000, 0.650796995000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 21 coordinates: [ 0.600860730000000, 0.375000000000000, 0.400796995000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.600860730000000, 0.875000000000000, 0.400796995000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 23 coordinates: [ 0.600860730000000, 0.375000000000000, 0.900796995000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 24 coordinates: [ 0.600860730000000, 0.875000000000000, 0.900796995000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 25 coordinates: [ 0.100860730000000, 0.375000000000000, 0.349203005000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.100860730000000, 0.875000000000000, 0.349203005000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 27 coordinates: [ 0.100860730000000, 0.375000000000000, 0.849203005000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 28 coordinates: [ 0.100860730000000, 0.875000000000000, 0.849203005000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 29 coordinates: [ 0.399139270000000, 0.125000000000000, 0.099203005000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.399139270000000, 0.625000000000000, 0.099203005000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 31 coordinates: [ 0.399139270000000, 0.125000000000000, 0.599203005000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 32 coordinates: [ 0.399139270000000, 0.625000000000000, 0.599203005000000 ] mass: 26.981539 reduced_to: 29 - symbol: I # 33 coordinates: [ 0.037929680000000, 0.125000000000000, 0.058227785000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.037929680000000, 0.625000000000000, 0.058227785000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.037929680000000, 0.125000000000000, 0.558227785000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.037929680000000, 0.625000000000000, 0.558227785000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.462070320000000, 0.375000000000000, 0.308227785000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.462070320000000, 0.875000000000000, 0.308227785000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.462070320000000, 0.375000000000000, 0.808227785000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.462070320000000, 0.875000000000000, 0.808227785000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.962070320000000, 0.375000000000000, 0.441772215000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.962070320000000, 0.875000000000000, 0.441772215000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.962070320000000, 0.375000000000000, 0.941772215000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 44 coordinates: [ 0.962070320000000, 0.875000000000000, 0.941772215000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 45 coordinates: [ 0.537929680000000, 0.125000000000000, 0.191772215000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.537929680000000, 0.625000000000000, 0.191772215000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.537929680000000, 0.125000000000000, 0.691772215000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 48 coordinates: [ 0.537929680000000, 0.625000000000000, 0.691772215000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.447508900000000, 0.125000000000000, 0.447410155000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.447508900000000, 0.625000000000000, 0.447410155000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.447508900000000, 0.125000000000000, 0.947410155000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.447508900000000, 0.625000000000000, 0.947410155000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.052491100000000, 0.375000000000000, 0.197410155000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.052491100000000, 0.875000000000000, 0.197410155000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.052491100000000, 0.375000000000000, 0.697410155000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.052491100000000, 0.875000000000000, 0.697410155000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.552491100000000, 0.375000000000000, 0.052589845000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.552491100000000, 0.875000000000000, 0.052589845000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.552491100000000, 0.375000000000000, 0.552589845000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.552491100000000, 0.875000000000000, 0.552589845000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.947508900000000, 0.125000000000000, 0.302589845000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.947508900000000, 0.625000000000000, 0.302589845000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.947508900000000, 0.125000000000000, 0.802589845000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.947508900000000, 0.625000000000000, 0.802589845000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.201261330000000, 0.499933090000000, 0.380963790000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.201261330000000, 0.999933090000000, 0.380963790000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.201261330000000, 0.499933090000000, 0.880963790000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.201261330000000, 0.999933090000000, 0.880963790000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.298738670000000, 0.000066910000000, 0.130963790000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.298738670000000, 0.500066910000000, 0.130963790000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 71 coordinates: [ 0.298738670000000, 0.000066910000000, 0.630963790000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 72 coordinates: [ 0.298738670000000, 0.500066910000000, 0.630963790000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 73 coordinates: [ 0.798738670000000, 0.249933090000000, 0.119036210000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.798738670000000, 0.749933090000000, 0.119036210000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.798738670000000, 0.249933090000000, 0.619036210000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.798738670000000, 0.749933090000000, 0.619036210000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.701261330000000, 0.250066910000000, 0.369036210000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 78 coordinates: [ 0.701261330000000, 0.750066910000000, 0.369036210000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 79 coordinates: [ 0.701261330000000, 0.250066910000000, 0.869036210000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 80 coordinates: [ 0.701261330000000, 0.750066910000000, 0.869036210000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 81 coordinates: [ 0.798738670000000, 0.000066910000000, 0.119036210000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.798738670000000, 0.500066910000000, 0.119036210000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.798738670000000, 0.000066910000000, 0.619036210000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 84 coordinates: [ 0.798738670000000, 0.500066910000000, 0.619036210000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 85 coordinates: [ 0.701261330000000, 0.499933090000000, 0.369036210000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 86 coordinates: [ 0.701261330000000, 0.999933090000000, 0.369036210000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 87 coordinates: [ 0.701261330000000, 0.499933090000000, 0.869036210000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 88 coordinates: [ 0.701261330000000, 0.999933090000000, 0.869036210000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 89 coordinates: [ 0.201261330000000, 0.250066910000000, 0.380963790000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 90 coordinates: [ 0.201261330000000, 0.750066910000000, 0.380963790000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 91 coordinates: [ 0.201261330000000, 0.250066910000000, 0.880963790000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 92 coordinates: [ 0.201261330000000, 0.750066910000000, 0.880963790000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 93 coordinates: [ 0.298738670000000, 0.249933090000000, 0.130963790000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 94 coordinates: [ 0.298738670000000, 0.749933090000000, 0.130963790000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 95 coordinates: [ 0.298738670000000, 0.249933090000000, 0.630963790000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 96 coordinates: [ 0.298738670000000, 0.749933090000000, 0.630963790000000 ] mass: 126.904470 reduced_to: 93born_effective_charge:- # 1 (Na) - [ 1.353726090000000, 0.000000000000000, -0.131604240000000 ] - [ 0.000000000000000, 1.284956100000000, 0.000000000000000 ] - [ -0.041220830000000, 0.000000000000000, 1.177098650000000 ]- # 2 (Na) - [ 1.353726090000000, 0.000000000000000, 0.131604240000000 ] - [ 0.000000000000000, 1.284956100000000, 0.000000000000000 ] - [ 0.041220830000000, 0.000000000000000, 1.177098650000000 ]- # 3 (Na) - [ 1.353726090000000, 0.000000000000000, -0.131604240000000 ] - [ 0.000000000000000, 1.284956100000000, 0.000000000000000 ] - [ -0.041220830000000, 0.000000000000000, 1.177098650000000 ]- # 4 (Na) - [ 1.353726090000000, 0.000000000000000, 0.131604240000000 ] - [ 0.000000000000000, 1.284956100000000, 0.000000000000000 ] - [ 0.041220830000000, 0.000000000000000, 1.177098650000000 ]- # 5 (Al) - [ 2.326321750000000, 0.000000000000000, -0.048751140000000 ] - [ 0.000000000000000, 2.414693200000000, 0.000000000000000 ] - [ 0.002259950000000, 0.000000000000000, 2.152080750000000 ]- # 6 (Al) - [ 2.326321750000000, 0.000000000000000, 0.048751140000000 ] - [ 0.000000000000000, 2.414693200000000, 0.000000000000000 ] - [ -0.002259950000000, 0.000000000000000, 2.152080750000000 ]- # 7 (Al) - [ 2.326321750000000, 0.000000000000000, -0.048751140000000 ] - [ 0.000000000000000, 2.414693200000000, 0.000000000000000 ] - [ 0.002259950000000, 0.000000000000000, 2.152080750000000 ]- # 8 (Al) - [ 2.326321750000000, 0.000000000000000, 0.048751140000000 ] - [ 0.000000000000000, 2.414693200000000, 0.000000000000000 ] - [ -0.002259950000000, 0.000000000000000, 2.152080750000000 ]- # 9 (I) - 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