# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ea05c3ec-d2b3-4d07-8092-fa91547a9e71/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 NaAlCl4 / P2_12_12_1 (19) / materials id 23363](https://mdr.nims.go.jp/datasets/3251a864-0e90-4da3-862f-345e31699be0) ## 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_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.132503410000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.742832099999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.266849160000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.065948260000000, 0.533147650000000, 0.629345080000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.565948260000000, 0.966852350000000, 0.370654920000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.934051740000000, 0.033147650000000, 0.870654920000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.434051740000000, 0.466852350000000, 0.129345080000000 ] mass: 22.989769 - symbol: Al # 5 coordinates: [ 0.539323430000000, 0.263105450000000, 0.713686580000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.039323430000000, 0.236894550000000, 0.286313420000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.460676570000000, 0.763105450000000, 0.786313420000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.960676570000000, 0.736894550000000, 0.213686580000000 ] mass: 26.981539 - symbol: Cl # 9 coordinates: [ 0.188365640000000, 0.256936680000000, 0.716258750000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.688365640000000, 0.243063320000000, 0.283741250000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.811634360000000, 0.756936680000000, 0.783741250000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.311634360000000, 0.743063320000000, 0.216258750000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.638137540000000, 0.438204290000000, 0.601285750000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.138137540000000, 0.061795710000000, 0.398714250000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.361862460000000, 0.938204290000000, 0.898714250000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.861862460000000, 0.561795710000000, 0.101285750000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.826756580000000, 0.729262120000000, 0.407251390000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.326756580000000, 0.770737880000000, 0.592748610000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.173243420000000, 0.229262120000000, 0.092748610000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.673243420000000, 0.270737880000000, 0.907251390000000 ] mass: 35.453000 - symbol: Cl # 21 coordinates: [ 0.176276820000000, 0.419987880000000, 0.372717810000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.676276820000000, 0.080012120000000, 0.627282190000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.823723180000000, 0.919987880000000, 0.127282190000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.323723180000000, 0.580012120000000, 0.872717810000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.163065543244435, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.102639560010482, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.097400866070579 ] # c*unit_cell: lattice: - [ 6.132503410000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.742832099999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.266849160000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.065948260000000, 0.533147650000000, 0.629345080000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.565948260000000, 0.966852350000000, 0.370654920000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.934051740000000, 0.033147650000000, 0.870654920000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.434051740000000, 0.466852350000000, 0.129345080000000 ] mass: 22.989769 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.539323430000000, 0.263105450000000, 0.713686580000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.039323430000000, 0.236894550000000, 0.286313420000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.460676570000000, 0.763105450000000, 0.786313420000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.960676570000000, 0.736894550000000, 0.213686580000000 ] mass: 26.981539 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.188365640000000, 0.256936680000000, 0.716258750000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.688365640000000, 0.243063320000000, 0.283741250000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.811634360000000, 0.756936680000000, 0.783741250000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.311634360000000, 0.743063320000000, 0.216258750000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.638137540000000, 0.438204290000000, 0.601285750000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.138137540000000, 0.061795710000000, 0.398714250000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.361862460000000, 0.938204290000000, 0.898714250000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.861862460000000, 0.561795710000000, 0.101285750000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.826756580000000, 0.729262120000000, 0.407251390000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.326756580000000, 0.770737880000000, 0.592748610000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.173243420000000, 0.229262120000000, 0.092748610000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.673243420000000, 0.270737880000000, 0.907251390000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.176276820000000, 0.419987880000000, 0.372717810000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.676276820000000, 0.080012120000000, 0.627282190000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.823723180000000, 0.919987880000000, 0.127282190000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.323723180000000, 0.580012120000000, 0.872717810000000 ] mass: 35.453000 reduced_to: 24supercell: lattice: - [ 12.265006820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 19.485664199999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.266849160000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.032974130000000, 0.266573825000000, 0.629345080000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.532974130000000, 0.266573825000000, 0.629345080000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.032974130000000, 0.766573825000000, 0.629345080000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.532974130000000, 0.766573825000000, 0.629345080000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.282974130000000, 0.483426175000000, 0.370654920000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.782974130000000, 0.483426175000000, 0.370654920000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.282974130000000, 0.983426175000000, 0.370654920000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.782974130000000, 0.983426175000000, 0.370654920000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.467025870000000, 0.016573825000000, 0.870654920000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.967025870000000, 0.016573825000000, 0.870654920000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.467025870000000, 0.516573825000000, 0.870654920000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.967025870000000, 0.516573825000000, 0.870654920000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.217025870000000, 0.233426175000000, 0.129345080000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.717025870000000, 0.233426175000000, 0.129345080000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.217025870000000, 0.733426175000000, 0.129345080000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.717025870000000, 0.733426175000000, 0.129345080000000 ] mass: 22.989769 reduced_to: 13 - symbol: Al # 17 coordinates: [ 0.269661715000000, 0.131552725000000, 0.713686580000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.769661715000000, 0.131552725000000, 0.713686580000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 19 coordinates: [ 0.269661715000000, 0.631552725000000, 0.713686580000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 20 coordinates: [ 0.769661715000000, 0.631552725000000, 0.713686580000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 21 coordinates: [ 0.019661715000000, 0.118447275000000, 0.286313420000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.519661715000000, 0.118447275000000, 0.286313420000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 23 coordinates: [ 0.019661715000000, 0.618447275000000, 0.286313420000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 24 coordinates: [ 0.519661715000000, 0.618447275000000, 0.286313420000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 25 coordinates: [ 0.230338285000000, 0.381552725000000, 0.786313420000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.730338285000000, 0.381552725000000, 0.786313420000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 27 coordinates: [ 0.230338285000000, 0.881552725000000, 0.786313420000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 28 coordinates: [ 0.730338285000000, 0.881552725000000, 0.786313420000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 29 coordinates: [ 0.480338285000000, 0.368447275000000, 0.213686580000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.980338285000000, 0.368447275000000, 0.213686580000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 31 coordinates: [ 0.480338285000000, 0.868447275000000, 0.213686580000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 32 coordinates: [ 0.980338285000000, 0.868447275000000, 0.213686580000000 ] mass: 26.981539 reduced_to: 29 - symbol: Cl # 33 coordinates: [ 0.094182820000000, 0.128468340000000, 0.716258750000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.594182820000000, 0.128468340000000, 0.716258750000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.094182820000000, 0.628468340000000, 0.716258750000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.594182820000000, 0.628468340000000, 0.716258750000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.344182820000000, 0.121531660000000, 0.283741250000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.844182820000000, 0.121531660000000, 0.283741250000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.344182820000000, 0.621531660000000, 0.283741250000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.844182820000000, 0.621531660000000, 0.283741250000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.405817180000000, 0.378468340000000, 0.783741250000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.905817180000000, 0.378468340000000, 0.783741250000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.405817180000000, 0.878468340000000, 0.783741250000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.905817180000000, 0.878468340000000, 0.783741250000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.155817180000000, 0.371531660000000, 0.216258750000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.655817180000000, 0.371531660000000, 0.216258750000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.155817180000000, 0.871531660000000, 0.216258750000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 48 coordinates: [ 0.655817180000000, 0.871531660000000, 0.216258750000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.319068770000000, 0.219102145000000, 0.601285750000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.819068770000000, 0.219102145000000, 0.601285750000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.319068770000000, 0.719102145000000, 0.601285750000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.819068770000000, 0.719102145000000, 0.601285750000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.069068770000000, 0.030897855000000, 0.398714250000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.569068770000000, 0.030897855000000, 0.398714250000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.069068770000000, 0.530897855000000, 0.398714250000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.569068770000000, 0.530897855000000, 0.398714250000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.180931230000000, 0.469102145000000, 0.898714250000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.680931230000000, 0.469102145000000, 0.898714250000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.180931230000000, 0.969102145000000, 0.898714250000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.680931230000000, 0.969102145000000, 0.898714250000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.430931230000000, 0.280897855000000, 0.101285750000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.930931230000000, 0.280897855000000, 0.101285750000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.430931230000000, 0.780897855000000, 0.101285750000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.930931230000000, 0.780897855000000, 0.101285750000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 65 coordinates: [ 0.413378290000000, 0.364631060000000, 0.407251390000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.913378290000000, 0.364631060000000, 0.407251390000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.413378290000000, 0.864631060000000, 0.407251390000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.913378290000000, 0.864631060000000, 0.407251390000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.163378290000000, 0.385368940000000, 0.592748610000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 70 coordinates: [ 0.663378290000000, 0.385368940000000, 0.592748610000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 71 coordinates: [ 0.163378290000000, 0.885368940000000, 0.592748610000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 72 coordinates: [ 0.663378290000000, 0.885368940000000, 0.592748610000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 73 coordinates: [ 0.086621710000000, 0.114631060000000, 0.092748610000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.586621710000000, 0.114631060000000, 0.092748610000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.086621710000000, 0.614631060000000, 0.092748610000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.586621710000000, 0.614631060000000, 0.092748610000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.336621710000000, 0.135368940000000, 0.907251390000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 78 coordinates: [ 0.836621710000000, 0.135368940000000, 0.907251390000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 79 coordinates: [ 0.336621710000000, 0.635368940000000, 0.907251390000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 80 coordinates: [ 0.836621710000000, 0.635368940000000, 0.907251390000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 81 coordinates: [ 0.088138410000000, 0.209993940000000, 0.372717810000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 82 coordinates: [ 0.588138410000000, 0.209993940000000, 0.372717810000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 83 coordinates: [ 0.088138410000000, 0.709993940000000, 0.372717810000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 84 coordinates: [ 0.588138410000000, 0.709993940000000, 0.372717810000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 85 coordinates: [ 0.338138410000000, 0.040006060000000, 0.627282190000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 86 coordinates: [ 0.838138410000000, 0.040006060000000, 0.627282190000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 87 coordinates: [ 0.338138410000000, 0.540006060000000, 0.627282190000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 88 coordinates: [ 0.838138410000000, 0.540006060000000, 0.627282190000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 89 coordinates: [ 0.411861590000000, 0.459993940000000, 0.127282190000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 90 coordinates: [ 0.911861590000000, 0.459993940000000, 0.127282190000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 91 coordinates: [ 0.411861590000000, 0.959993940000000, 0.127282190000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 92 coordinates: [ 0.911861590000000, 0.959993940000000, 0.127282190000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 93 coordinates: [ 0.161861590000000, 0.290006060000000, 0.872717810000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 94 coordinates: [ 0.661861590000000, 0.290006060000000, 0.872717810000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 95 coordinates: [ 0.161861590000000, 0.790006060000000, 0.872717810000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 96 coordinates: [ 0.661861590000000, 0.790006060000000, 0.872717810000000 ] mass: 35.453000 reduced_to: 93born_effective_charge:- # 1 (Na) - [ 1.247295550000000, -0.053825330000000, 0.063742620000000 ] - [ 0.028137040000000, 1.241734510000000, 0.125736830000000 ] - [ 0.047398460000000, 0.039782860000000, 1.153464510000000 ]- # 2 (Na) - [ 1.247295550000000, 0.053825330000000, -0.063742620000000 ] - [ -0.028137040000000, 1.241734510000000, 0.125736830000000 ] - [ -0.047398460000000, 0.039782860000000, 1.153464510000000 ]- # 3 (Na) - [ 1.247295550000000, 0.053825330000000, 0.063742620000000 ] - [ -0.028137040000000, 1.241734510000000, -0.125736830000000 ] - [ 0.047398460000000, -0.039782860000000, 1.153464510000000 ]- # 4 (Na) - [ 1.247295550000000, -0.053825330000000, -0.063742620000000 ] - [ 0.028137040000000, 1.241734510000000, -0.125736830000000 ] - [ -0.047398460000000, -0.039782860000000, 1.153464510000000 ]- # 5 (Al) - [ 2.399944110000000, -0.043756200000000, 0.026650080000000 ] - [ -0.109702410000000, 2.451137200000000, -0.048489200000000 ] - [ 0.036705000000000, -0.024795360000000, 2.292928380000000 ]- # 6 (Al) - [ 2.399944110000000, 0.043756200000000, -0.026650080000000 ] - [ 0.109702410000000, 2.451137200000000, -0.048489200000000 ] - [ -0.036705000000000, -0.024795360000000, 2.292928380000000 ]- # 7 (Al) - [ 2.399944110000000, 0.043756200000000, 0.026650080000000 ] - [ 0.109702410000000, 2.451137200000000, 0.048489200000000 ] - [ 0.036705000000000, 0.024795360000000, 2.292928380000000 ]- # 8 (Al) - [ 2.399944110000000, -0.043756200000000, -0.026650080000000 ] - [ -0.109702410000000, 2.451137200000000, 0.048489200000000 ] - [ -0.036705000000000, 0.024795360000000, 2.292928380000000 ]- # 9 (Cl) - [ -1.417855880000000, -0.018350700000000, 0.024092180000000 ] - [ -0.022371610000000, -0.738710610000000, 0.104332170000000 ] - [ 0.013187330000000, 0.114004940000000, -0.562002230000000 ]- # 10 (Cl) - [ -1.417855880000000, 0.018350700000000, -0.024092180000000 ] - [ 0.022371610000000, -0.738710610000000, 0.104332170000000 ] - [ -0.013187330000000, 0.114004940000000, -0.562002230000000 ]- # 11 (Cl) - [ -1.417855880000000, 0.018350700000000, 0.024092180000000 ] - [ 0.022371610000000, -0.738710610000000, -0.104332170000000 ] - [ 0.013187330000000, -0.114004940000000, -0.562002230000000 ]- # 12 (Cl) - [ -1.417855880000000, -0.018350700000000, -0.024092180000000 ] - [ -0.022371610000000, -0.738710610000000, -0.104332170000000 ] - [ -0.013187330000000, -0.114004940000000, -0.562002230000000 ]- # 13 (Cl) - [ -0.832356970000000, -0.198860310000000, 0.122789600000000 ] - [ -0.205317690000000, -1.096223060000000, 0.271571780000000 ] - [ 0.140755370000000, 0.311062210000000, -0.718048850000000 ]- # 14 (Cl) - [ -0.832356970000000, 0.198860310000000, -0.122789600000000 ] - [ 0.205317690000000, -1.096223060000000, 0.271571780000000 ] - [ -0.140755370000000, 0.311062210000000, -0.718048850000000 ]- # 15 (Cl) - [ -0.832356970000000, 0.198860310000000, 0.122789600000000 ] - [ 0.205317690000000, -1.096223060000000, -0.271571780000000 ] - [ 0.140755370000000, -0.311062210000000, -0.718048850000000 ]- # 16 (Cl) - [ -0.832356970000000, -0.198860310000000, -0.122789600000000 ] - [ -0.205317690000000, -1.096223060000000, -0.271571780000000 ] - [ -0.140755370000000, -0.311062210000000, -0.718048850000000 ]- # 17 (Cl) - [ -0.728144320000000, 0.113559070000000, 0.221800490000000 ] - [ 0.110817750000000, -0.702732350000000, 0.085397720000000 ] - [ 0.231978610000000, 0.077194450000000, -1.266184310000000 ]- # 18 (Cl) - [ -0.728144320000000, -0.113559070000000, -0.221800490000000 ] - [ -0.110817750000000, -0.702732350000000, 0.085397720000000 ] - [ -0.231978610000000, 0.077194450000000, -1.266184310000000 ]- # 19 (Cl) - 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