# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/990023cc-9978-43a9-acfa-76f18f7e3ec3/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 AlTlCl4 / Pnma (62) / materials id 567716](https://mdr.nims.go.jp/datasets/47e4aa89-216c-4f11-b278-1f8575ebad4c) ## 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: - [ 10.456298100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.985529720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.414319259999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.940475460000000, 0.250000000000000, 0.315218950000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.440475460000000, 0.250000000000000, 0.184781050000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.059524540000000, 0.750000000000000, 0.684781050000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.559524540000000, 0.750000000000000, 0.815218950000000 ] mass: 26.981539 - symbol: Tl # 5 coordinates: [ 0.201128900000000, 0.750000000000000, 0.223628190000000 ] mass: 204.383300 - symbol: Tl # 6 coordinates: [ 0.298871100000000, 0.250000000000000, 0.723628190000000 ] mass: 204.383300 - symbol: Tl # 7 coordinates: [ 0.798871100000000, 0.250000000000000, 0.776371810000000 ] mass: 204.383300 - symbol: Tl # 8 coordinates: [ 0.701128900000000, 0.750000000000000, 0.276371810000000 ] mass: 204.383300 - symbol: Cl # 9 coordinates: [ 0.940041730000000, 0.498674000000000, 0.179834990000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.767227450000000, 0.250000000000000, 0.437898610000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.559958270000000, 0.501326000000000, 0.679834990000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.559958270000000, 0.998674000000000, 0.679834990000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.440041730000000, 0.498674000000000, 0.320165010000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.232772550000000, 0.750000000000000, 0.562101390000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.267227450000000, 0.250000000000000, 0.062101390000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.390889370000000, 0.750000000000000, 0.943786230000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.059958270000000, 0.998674000000000, 0.820165010000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.059958270000000, 0.501326000000000, 0.820165010000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.732772550000000, 0.750000000000000, 0.937898610000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.609110630000000, 0.250000000000000, 0.056213770000000 ] mass: 35.453000 - symbol: Cl # 21 coordinates: [ 0.940041730000000, 0.001326000000000, 0.179834990000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.109110630000000, 0.250000000000000, 0.443786230000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.890889370000000, 0.750000000000000, 0.556213770000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.440041730000000, 0.001326000000000, 0.320165010000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.095636141054548, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.143153066421998, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.106221169304173 ] # c*unit_cell: lattice: - [ 10.456298100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.985529720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.414319259999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.940475460000000, 0.250000000000000, 0.315218950000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.440475460000000, 0.250000000000000, 0.184781050000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.059524540000000, 0.750000000000000, 0.684781050000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.559524540000000, 0.750000000000000, 0.815218950000000 ] mass: 26.981539 reduced_to: 4 - symbol: Tl # 5 coordinates: [ 0.201128900000000, 0.750000000000000, 0.223628190000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 6 coordinates: [ 0.298871100000000, 0.250000000000000, 0.723628190000000 ] mass: 204.383300 reduced_to: 6 - symbol: Tl # 7 coordinates: [ 0.798871100000000, 0.250000000000000, 0.776371810000000 ] mass: 204.383300 reduced_to: 7 - symbol: Tl # 8 coordinates: [ 0.701128900000000, 0.750000000000000, 0.276371810000000 ] mass: 204.383300 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.940041730000000, 0.498674000000000, 0.179834990000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.767227450000000, 0.250000000000000, 0.437898610000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.559958270000000, 0.501326000000000, 0.679834990000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.559958270000000, 0.998674000000000, 0.679834990000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.440041730000000, 0.498674000000000, 0.320165010000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.232772550000000, 0.750000000000000, 0.562101390000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.267227450000000, 0.250000000000000, 0.062101390000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.390889370000000, 0.750000000000000, 0.943786230000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.059958270000000, 0.998674000000000, 0.820165010000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.059958270000000, 0.501326000000000, 0.820165010000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.732772550000000, 0.750000000000000, 0.937898610000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.609110630000000, 0.250000000000000, 0.056213770000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.940041730000000, 0.001326000000000, 0.179834990000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.109110630000000, 0.250000000000000, 0.443786230000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.890889370000000, 0.750000000000000, 0.556213770000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.440041730000000, 0.001326000000000, 0.320165010000000 ] mass: 35.453000 reduced_to: 24supercell: lattice: - [ 10.456298100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.971059439999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.828638519999998 ] # c points: - symbol: Al # 1 coordinates: [ 0.940475460000000, 0.125000000000000, 0.157609475000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.940475460000000, 0.625000000000000, 0.157609475000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.940475460000000, 0.125000000000000, 0.657609475000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.940475460000000, 0.625000000000000, 0.657609475000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.440475460000000, 0.125000000000000, 0.092390525000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.440475460000000, 0.625000000000000, 0.092390525000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 7 coordinates: [ 0.440475460000000, 0.125000000000000, 0.592390525000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 8 coordinates: [ 0.440475460000000, 0.625000000000000, 0.592390525000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 9 coordinates: [ 0.059524540000000, 0.375000000000000, 0.342390525000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.059524540000000, 0.875000000000000, 0.342390525000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.059524540000000, 0.375000000000000, 0.842390525000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 12 coordinates: [ 0.059524540000000, 0.875000000000000, 0.842390525000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 13 coordinates: [ 0.559524540000000, 0.375000000000000, 0.407609475000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.559524540000000, 0.875000000000000, 0.407609475000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 15 coordinates: [ 0.559524540000000, 0.375000000000000, 0.907609475000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 16 coordinates: [ 0.559524540000000, 0.875000000000000, 0.907609475000000 ] mass: 26.981539 reduced_to: 13 - symbol: Tl # 17 coordinates: [ 0.201128900000000, 0.375000000000000, 0.111814095000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 18 coordinates: [ 0.201128900000000, 0.875000000000000, 0.111814095000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 19 coordinates: [ 0.201128900000000, 0.375000000000000, 0.611814095000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 20 coordinates: [ 0.201128900000000, 0.875000000000000, 0.611814095000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 21 coordinates: [ 0.298871100000000, 0.125000000000000, 0.361814095000000 ] mass: 204.383300 reduced_to: 21 - symbol: Tl # 22 coordinates: [ 0.298871100000000, 0.625000000000000, 0.361814095000000 ] mass: 204.383300 reduced_to: 21 - symbol: Tl # 23 coordinates: [ 0.298871100000000, 0.125000000000000, 0.861814095000000 ] mass: 204.383300 reduced_to: 21 - symbol: Tl # 24 coordinates: [ 0.298871100000000, 0.625000000000000, 0.861814095000000 ] mass: 204.383300 reduced_to: 21 - symbol: Tl # 25 coordinates: [ 0.798871100000000, 0.125000000000000, 0.388185905000000 ] mass: 204.383300 reduced_to: 25 - symbol: Tl # 26 coordinates: [ 0.798871100000000, 0.625000000000000, 0.388185905000000 ] mass: 204.383300 reduced_to: 25 - symbol: Tl # 27 coordinates: [ 0.798871100000000, 0.125000000000000, 0.888185905000000 ] mass: 204.383300 reduced_to: 25 - symbol: Tl # 28 coordinates: [ 0.798871100000000, 0.625000000000000, 0.888185905000000 ] mass: 204.383300 reduced_to: 25 - symbol: Tl # 29 coordinates: [ 0.701128900000000, 0.375000000000000, 0.138185905000000 ] mass: 204.383300 reduced_to: 29 - symbol: Tl # 30 coordinates: [ 0.701128900000000, 0.875000000000000, 0.138185905000000 ] mass: 204.383300 reduced_to: 29 - symbol: Tl # 31 coordinates: [ 0.701128900000000, 0.375000000000000, 0.638185905000000 ] mass: 204.383300 reduced_to: 29 - symbol: Tl # 32 coordinates: [ 0.701128900000000, 0.875000000000000, 0.638185905000000 ] mass: 204.383300 reduced_to: 29 - symbol: Cl # 33 coordinates: [ 0.940041730000000, 0.249337000000000, 0.089917495000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.940041730000000, 0.749337000000000, 0.089917495000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.940041730000000, 0.249337000000000, 0.589917495000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.940041730000000, 0.749337000000000, 0.589917495000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.767227450000000, 0.125000000000000, 0.218949305000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.767227450000000, 0.625000000000000, 0.218949305000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.767227450000000, 0.125000000000000, 0.718949305000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.767227450000000, 0.625000000000000, 0.718949305000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.559958270000000, 0.250663000000000, 0.339917495000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.559958270000000, 0.750663000000000, 0.339917495000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.559958270000000, 0.250663000000000, 0.839917495000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.559958270000000, 0.750663000000000, 0.839917495000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.559958270000000, 0.499337000000000, 0.339917495000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.559958270000000, 0.999337000000000, 0.339917495000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.559958270000000, 0.499337000000000, 0.839917495000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 48 coordinates: [ 0.559958270000000, 0.999337000000000, 0.839917495000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.440041730000000, 0.249337000000000, 0.160082505000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.440041730000000, 0.749337000000000, 0.160082505000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.440041730000000, 0.249337000000000, 0.660082505000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.440041730000000, 0.749337000000000, 0.660082505000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.232772550000000, 0.375000000000000, 0.281050695000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.232772550000000, 0.875000000000000, 0.281050695000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.232772550000000, 0.375000000000000, 0.781050695000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.232772550000000, 0.875000000000000, 0.781050695000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.267227450000000, 0.125000000000000, 0.031050695000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.267227450000000, 0.625000000000000, 0.031050695000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.267227450000000, 0.125000000000000, 0.531050695000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.267227450000000, 0.625000000000000, 0.531050695000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.390889370000000, 0.375000000000000, 0.471893115000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.390889370000000, 0.875000000000000, 0.471893115000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.390889370000000, 0.375000000000000, 0.971893115000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.390889370000000, 0.875000000000000, 0.971893115000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 65 coordinates: [ 0.059958270000000, 0.499337000000000, 0.410082505000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.059958270000000, 0.999337000000000, 0.410082505000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.059958270000000, 0.499337000000000, 0.910082505000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.059958270000000, 0.999337000000000, 0.910082505000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.059958270000000, 0.250663000000000, 0.410082505000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 70 coordinates: [ 0.059958270000000, 0.750663000000000, 0.410082505000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 71 coordinates: [ 0.059958270000000, 0.250663000000000, 0.910082505000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 72 coordinates: [ 0.059958270000000, 0.750663000000000, 0.910082505000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 73 coordinates: [ 0.732772550000000, 0.375000000000000, 0.468949305000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.732772550000000, 0.875000000000000, 0.468949305000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.732772550000000, 0.375000000000000, 0.968949305000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.732772550000000, 0.875000000000000, 0.968949305000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.609110630000000, 0.125000000000000, 0.028106885000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 78 coordinates: [ 0.609110630000000, 0.625000000000000, 0.028106885000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 79 coordinates: [ 0.609110630000000, 0.125000000000000, 0.528106885000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 80 coordinates: [ 0.609110630000000, 0.625000000000000, 0.528106885000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 81 coordinates: [ 0.940041730000000, 0.000663000000000, 0.089917495000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 82 coordinates: [ 0.940041730000000, 0.500663000000000, 0.089917495000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 83 coordinates: [ 0.940041730000000, 0.000663000000000, 0.589917495000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 84 coordinates: [ 0.940041730000000, 0.500663000000000, 0.589917495000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 85 coordinates: [ 0.109110630000000, 0.125000000000000, 0.221893115000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 86 coordinates: [ 0.109110630000000, 0.625000000000000, 0.221893115000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 87 coordinates: [ 0.109110630000000, 0.125000000000000, 0.721893115000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 88 coordinates: [ 0.109110630000000, 0.625000000000000, 0.721893115000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 89 coordinates: [ 0.890889370000000, 0.375000000000000, 0.278106885000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 90 coordinates: [ 0.890889370000000, 0.875000000000000, 0.278106885000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 91 coordinates: [ 0.890889370000000, 0.375000000000000, 0.778106885000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 92 coordinates: [ 0.890889370000000, 0.875000000000000, 0.778106885000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 93 coordinates: [ 0.440041730000000, 0.000663000000000, 0.160082505000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 94 coordinates: [ 0.440041730000000, 0.500663000000000, 0.160082505000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 95 coordinates: [ 0.440041730000000, 0.000663000000000, 0.660082505000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 96 coordinates: [ 0.440041730000000, 0.500663000000000, 0.660082505000000 ] mass: 35.453000 reduced_to: 93born_effective_charge:- # 1 (Al) - [ 2.407151300000000, 0.000000000000000, 0.049849320000000 ] - [ 0.000000000000000, 2.763074730000000, 0.000000000000000 ] - [ -0.090339010000000, 0.000000000000000, 2.301720580000000 ]- # 2 (Al) - [ 2.407151300000000, 0.000000000000000, -0.049849320000000 ] - [ 0.000000000000000, 2.763074730000000, 0.000000000000000 ] - [ 0.090339010000000, 0.000000000000000, 2.301720580000000 ]- # 3 (Al) - [ 2.407151300000000, 0.000000000000000, 0.049849320000000 ] - [ 0.000000000000000, 2.763074730000000, 0.000000000000000 ] - [ -0.090339010000000, 0.000000000000000, 2.301720580000000 ]- # 4 (Al) - [ 2.407151300000000, 0.000000000000000, -0.049849320000000 ] - [ 0.000000000000000, 2.763074730000000, 0.000000000000000 ] - [ 0.090339010000000, 0.000000000000000, 2.301720580000000 ]- # 5 (Tl) - [ 2.174874270000000, 0.000000000000000, 0.023818490000000 ] - [ 0.000000000000000, 1.585519620000000, 0.000000000000000 ] - [ -0.113980110000000, 0.000000000000000, 1.551927730000000 ]- # 6 (Tl) - [ 2.174874270000000, 0.000000000000000, -0.023818490000000 ] - [ 0.000000000000000, 1.585519620000000, 0.000000000000000 ] - [ 0.113980110000000, 0.000000000000000, 1.551927730000000 ]- # 7 (Tl) - [ 2.174874270000000, 0.000000000000000, 0.023818490000000 ] - [ 0.000000000000000, 1.585519620000000, 0.000000000000000 ] - [ -0.113980110000000, 0.000000000000000, 1.551927730000000 ]- # 8 (Tl) - [ 2.174874270000000, 0.000000000000000, -0.023818490000000 ] - [ 0.000000000000000, 1.585519620000000, 0.000000000000000 ] - [ 0.113980110000000, 0.000000000000000, 1.551927730000000 ]- # 9 (Cl) - 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