# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b68f0100-ceeb-43d2-9578-383613505c0c/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 AlInCl4 / Pnma (62) / materials id 638061](https://mdr.nims.go.jp/datasets/4303a184-bbed-4390-847b-59e45b94637d) ## 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: - [ 10.433172100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.970174940000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.409273910000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.560600300000000, 0.750000000000000, 0.816101050000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.939399700000000, 0.250000000000000, 0.316101050000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.439399700000000, 0.250000000000000, 0.183898950000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.060600300000000, 0.750000000000000, 0.683898950000000 ] mass: 26.981539 - symbol: In # 5 coordinates: [ 0.708734850000000, 0.750000000000000, 0.268660970000000 ] mass: 114.818000 - symbol: In # 6 coordinates: [ 0.208734850000000, 0.750000000000000, 0.231339030000000 ] mass: 114.818000 - symbol: In # 7 coordinates: [ 0.291265150000000, 0.250000000000000, 0.731339030000000 ] mass: 114.818000 - symbol: In # 8 coordinates: [ 0.791265150000000, 0.250000000000000, 0.768660970000000 ] mass: 114.818000 - symbol: Cl # 9 coordinates: [ 0.440211600000000, 0.000727820000000, 0.319495320000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.264282710000000, 0.250000000000000, 0.063386990000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.940211600000000, 0.499272180000000, 0.180504680000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.735717290000000, 0.750000000000000, 0.936613010000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.059788400000000, 0.500727820000000, 0.819495320000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.235717290000000, 0.750000000000000, 0.563386990000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.059788400000000, 0.999272180000000, 0.819495320000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.440211600000000, 0.499272180000000, 0.319495320000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.392816020000000, 0.750000000000000, 0.946628740000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.940211600000000, 0.000727820000000, 0.180504680000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.107183980000000, 0.250000000000000, 0.446628740000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.892816020000000, 0.750000000000000, 0.553371260000000 ] mass: 35.453000 - symbol: Cl # 21 coordinates: [ 0.607183980000000, 0.250000000000000, 0.053371260000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.559788400000000, 0.999272180000000, 0.680504680000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.559788400000000, 0.500727820000000, 0.680504680000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.764282710000000, 0.250000000000000, 0.436613010000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.095848126573125, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.143468422042216, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.106278126193905 ] # c*unit_cell: lattice: - [ 10.433172100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.970174940000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.409273910000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.560600300000000, 0.750000000000000, 0.816101050000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.939399700000000, 0.250000000000000, 0.316101050000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.439399700000000, 0.250000000000000, 0.183898950000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.060600300000000, 0.750000000000000, 0.683898950000000 ] mass: 26.981539 reduced_to: 4 - symbol: In # 5 coordinates: [ 0.708734850000000, 0.750000000000000, 0.268660970000000 ] mass: 114.818000 reduced_to: 5 - symbol: In # 6 coordinates: [ 0.208734850000000, 0.750000000000000, 0.231339030000000 ] mass: 114.818000 reduced_to: 6 - symbol: In # 7 coordinates: [ 0.291265150000000, 0.250000000000000, 0.731339030000000 ] mass: 114.818000 reduced_to: 7 - symbol: In # 8 coordinates: [ 0.791265150000000, 0.250000000000000, 0.768660970000000 ] mass: 114.818000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.440211600000000, 0.000727820000000, 0.319495320000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.264282710000000, 0.250000000000000, 0.063386990000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.940211600000000, 0.499272180000000, 0.180504680000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.735717290000000, 0.750000000000000, 0.936613010000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.059788400000000, 0.500727820000000, 0.819495320000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.235717290000000, 0.750000000000000, 0.563386990000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.059788400000000, 0.999272180000000, 0.819495320000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.440211600000000, 0.499272180000000, 0.319495320000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.392816020000000, 0.750000000000000, 0.946628740000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.940211600000000, 0.000727820000000, 0.180504680000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.107183980000000, 0.250000000000000, 0.446628740000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.892816020000000, 0.750000000000000, 0.553371260000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.607183980000000, 0.250000000000000, 0.053371260000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.559788400000000, 0.999272180000000, 0.680504680000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.559788400000000, 0.500727820000000, 0.680504680000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.764282710000000, 0.250000000000000, 0.436613010000000 ] mass: 35.453000 reduced_to: 24supercell: lattice: - [ 10.433172100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.940349879999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.818547819999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.560600300000000, 0.375000000000000, 0.408050525000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.560600300000000, 0.875000000000000, 0.408050525000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.560600300000000, 0.375000000000000, 0.908050525000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.560600300000000, 0.875000000000000, 0.908050525000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.939399700000000, 0.125000000000000, 0.158050525000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.939399700000000, 0.625000000000000, 0.158050525000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 7 coordinates: [ 0.939399700000000, 0.125000000000000, 0.658050525000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 8 coordinates: [ 0.939399700000000, 0.625000000000000, 0.658050525000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 9 coordinates: [ 0.439399700000000, 0.125000000000000, 0.091949475000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.439399700000000, 0.625000000000000, 0.091949475000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.439399700000000, 0.125000000000000, 0.591949475000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 12 coordinates: [ 0.439399700000000, 0.625000000000000, 0.591949475000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 13 coordinates: [ 0.060600300000000, 0.375000000000000, 0.341949475000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.060600300000000, 0.875000000000000, 0.341949475000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 15 coordinates: [ 0.060600300000000, 0.375000000000000, 0.841949475000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 16 coordinates: [ 0.060600300000000, 0.875000000000000, 0.841949475000000 ] mass: 26.981539 reduced_to: 13 - symbol: In # 17 coordinates: [ 0.708734850000000, 0.375000000000000, 0.134330485000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 18 coordinates: [ 0.708734850000000, 0.875000000000000, 0.134330485000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 19 coordinates: [ 0.708734850000000, 0.375000000000000, 0.634330485000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 20 coordinates: [ 0.708734850000000, 0.875000000000000, 0.634330485000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 21 coordinates: [ 0.208734850000000, 0.375000000000000, 0.115669515000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 22 coordinates: [ 0.208734850000000, 0.875000000000000, 0.115669515000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 23 coordinates: [ 0.208734850000000, 0.375000000000000, 0.615669515000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 24 coordinates: [ 0.208734850000000, 0.875000000000000, 0.615669515000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 25 coordinates: [ 0.291265150000000, 0.125000000000000, 0.365669515000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 26 coordinates: [ 0.291265150000000, 0.625000000000000, 0.365669515000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 27 coordinates: [ 0.291265150000000, 0.125000000000000, 0.865669515000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 28 coordinates: [ 0.291265150000000, 0.625000000000000, 0.865669515000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 29 coordinates: [ 0.791265150000000, 0.125000000000000, 0.384330485000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 30 coordinates: [ 0.791265150000000, 0.625000000000000, 0.384330485000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 31 coordinates: [ 0.791265150000000, 0.125000000000000, 0.884330485000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 32 coordinates: [ 0.791265150000000, 0.625000000000000, 0.884330485000000 ] mass: 114.818000 reduced_to: 29 - symbol: Cl # 33 coordinates: [ 0.440211600000000, 0.000363910000000, 0.159747660000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.440211600000000, 0.500363910000000, 0.159747660000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.440211600000000, 0.000363910000000, 0.659747660000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.440211600000000, 0.500363910000000, 0.659747660000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.264282710000000, 0.125000000000000, 0.031693495000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.264282710000000, 0.625000000000000, 0.031693495000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.264282710000000, 0.125000000000000, 0.531693495000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.264282710000000, 0.625000000000000, 0.531693495000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.940211600000000, 0.249636090000000, 0.090252340000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.940211600000000, 0.749636090000000, 0.090252340000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.940211600000000, 0.249636090000000, 0.590252340000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.940211600000000, 0.749636090000000, 0.590252340000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.735717290000000, 0.375000000000000, 0.468306505000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.735717290000000, 0.875000000000000, 0.468306505000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.735717290000000, 0.375000000000000, 0.968306505000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 48 coordinates: [ 0.735717290000000, 0.875000000000000, 0.968306505000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.059788400000000, 0.250363910000000, 0.409747660000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.059788400000000, 0.750363910000000, 0.409747660000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.059788400000000, 0.250363910000000, 0.909747660000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.059788400000000, 0.750363910000000, 0.909747660000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.235717290000000, 0.375000000000000, 0.281693495000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.235717290000000, 0.875000000000000, 0.281693495000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.235717290000000, 0.375000000000000, 0.781693495000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.235717290000000, 0.875000000000000, 0.781693495000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.059788400000000, 0.499636090000000, 0.409747660000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.059788400000000, 0.999636090000000, 0.409747660000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.059788400000000, 0.499636090000000, 0.909747660000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.059788400000000, 0.999636090000000, 0.909747660000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.440211600000000, 0.249636090000000, 0.159747660000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.440211600000000, 0.749636090000000, 0.159747660000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.440211600000000, 0.249636090000000, 0.659747660000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.440211600000000, 0.749636090000000, 0.659747660000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 65 coordinates: [ 0.392816020000000, 0.375000000000000, 0.473314370000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.392816020000000, 0.875000000000000, 0.473314370000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.392816020000000, 0.375000000000000, 0.973314370000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.392816020000000, 0.875000000000000, 0.973314370000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.940211600000000, 0.000363910000000, 0.090252340000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 70 coordinates: [ 0.940211600000000, 0.500363910000000, 0.090252340000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 71 coordinates: [ 0.940211600000000, 0.000363910000000, 0.590252340000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 72 coordinates: [ 0.940211600000000, 0.500363910000000, 0.590252340000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 73 coordinates: [ 0.107183980000000, 0.125000000000000, 0.223314370000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.107183980000000, 0.625000000000000, 0.223314370000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.107183980000000, 0.125000000000000, 0.723314370000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.107183980000000, 0.625000000000000, 0.723314370000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.892816020000000, 0.375000000000000, 0.276685630000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 78 coordinates: [ 0.892816020000000, 0.875000000000000, 0.276685630000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 79 coordinates: [ 0.892816020000000, 0.375000000000000, 0.776685630000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 80 coordinates: [ 0.892816020000000, 0.875000000000000, 0.776685630000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 81 coordinates: [ 0.607183980000000, 0.125000000000000, 0.026685630000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 82 coordinates: [ 0.607183980000000, 0.625000000000000, 0.026685630000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 83 coordinates: [ 0.607183980000000, 0.125000000000000, 0.526685630000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 84 coordinates: [ 0.607183980000000, 0.625000000000000, 0.526685630000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 85 coordinates: [ 0.559788400000000, 0.499636090000000, 0.340252340000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 86 coordinates: [ 0.559788400000000, 0.999636090000000, 0.340252340000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 87 coordinates: [ 0.559788400000000, 0.499636090000000, 0.840252340000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 88 coordinates: [ 0.559788400000000, 0.999636090000000, 0.840252340000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 89 coordinates: [ 0.559788400000000, 0.250363910000000, 0.340252340000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 90 coordinates: [ 0.559788400000000, 0.750363910000000, 0.340252340000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 91 coordinates: [ 0.559788400000000, 0.250363910000000, 0.840252340000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 92 coordinates: [ 0.559788400000000, 0.750363910000000, 0.840252340000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 93 coordinates: [ 0.764282710000000, 0.125000000000000, 0.218306505000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 94 coordinates: [ 0.764282710000000, 0.625000000000000, 0.218306505000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 95 coordinates: [ 0.764282710000000, 0.125000000000000, 0.718306505000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 96 coordinates: [ 0.764282710000000, 0.625000000000000, 0.718306505000000 ] mass: 35.453000 reduced_to: 93born_effective_charge:- # 1 (Al) - [ 2.412939050000000, 0.000000000000000, -0.082525790000000 ] - [ 0.000000000000000, 2.866226250000000, 0.000000000000000 ] - [ 0.122049270000000, 0.000000000000000, 2.314599970000000 ]- # 2 (Al) - [ 2.412939050000000, 0.000000000000000, 0.082525790000000 ] - [ 0.000000000000000, 2.866226250000000, 0.000000000000000 ] - [ -0.122049270000000, 0.000000000000000, 2.314599970000000 ]- # 3 (Al) - [ 2.412939050000000, 0.000000000000000, -0.082525790000000 ] - [ 0.000000000000000, 2.866226250000000, 0.000000000000000 ] - [ 0.122049270000000, 0.000000000000000, 2.314599970000000 ]- # 4 (Al) - [ 2.412939050000000, 0.000000000000000, 0.082525790000000 ] - [ 0.000000000000000, 2.866226250000000, 0.000000000000000 ] - [ -0.122049270000000, 0.000000000000000, 2.314599970000000 ]- # 5 (In) - [ 2.350112540000000, 0.000000000000000, -0.048248650000000 ] - [ 0.000000000000000, 1.647546780000000, 0.000000000000000 ] - [ 0.116254490000000, 0.000000000000000, 1.660586790000000 ]- # 6 (In) - [ 2.350112540000000, 0.000000000000000, 0.048248650000000 ] - [ 0.000000000000000, 1.647546780000000, 0.000000000000000 ] - [ -0.116254490000000, 0.000000000000000, 1.660586790000000 ]- # 7 (In) - [ 2.350112540000000, 0.000000000000000, -0.048248650000000 ] - [ 0.000000000000000, 1.647546780000000, 0.000000000000000 ] - [ 0.116254490000000, 0.000000000000000, 1.660586790000000 ]- # 8 (In) - [ 2.350112540000000, 0.000000000000000, 0.048248650000000 ] - [ 0.000000000000000, 1.647546780000000, 0.000000000000000 ] - [ -0.116254490000000, 0.000000000000000, 1.660586790000000 ]- # 9 (Cl) - 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