# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bf1881ec-b648-4aa2-8f74-e5bd652d23ca/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 TlGaCl4 / Pnma (62) / materials id 570609](https://mdr.nims.go.jp/datasets/6eb3a88d-83b0-4a1b-92af-1f549b8f4068) ## 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: - [ 10.472261410000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.021912240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.462361980000001 ] # c points: - symbol: Tl # 1 coordinates: [ 0.202190150000000, 0.750000000000000, 0.776332290000000 ] mass: 204.383300 - symbol: Tl # 2 coordinates: [ 0.702190150000000, 0.750000000000000, 0.723667710000000 ] mass: 204.383300 - symbol: Tl # 3 coordinates: [ 0.297809850000000, 0.250000000000000, 0.276332290000000 ] mass: 204.383300 - symbol: Tl # 4 coordinates: [ 0.797809850000000, 0.250000000000000, 0.223667710000000 ] mass: 204.383300 - symbol: Ga # 5 coordinates: [ 0.058555700000000, 0.750000000000000, 0.315921630000000 ] mass: 69.723000 - symbol: Ga # 6 coordinates: [ 0.558555700000000, 0.750000000000000, 0.184078370000000 ] mass: 69.723000 - symbol: Ga # 7 coordinates: [ 0.441444300000000, 0.250000000000000, 0.815921630000000 ] mass: 69.723000 - symbol: Ga # 8 coordinates: [ 0.941444300000000, 0.250000000000000, 0.684078370000000 ] mass: 69.723000 - symbol: Cl # 9 coordinates: [ 0.059399820000000, 0.001123170000000, 0.178672730000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.113614450000000, 0.250000000000000, 0.556254560000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.440600180000000, 0.998876830000000, 0.678672730000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.386385550000000, 0.750000000000000, 0.056254560000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.234045110000000, 0.750000000000000, 0.440006040000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.559399820000000, 0.498876830000000, 0.321327270000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.940600180000000, 0.501123170000000, 0.821327270000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.734045110000000, 0.750000000000000, 0.059993960000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.886385550000000, 0.750000000000000, 0.443745440000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.559399820000000, 0.001123170000000, 0.321327270000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.440600180000000, 0.501123170000000, 0.678672730000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.613614450000000, 0.250000000000000, 0.943745440000000 ] mass: 35.453000 - symbol: Cl # 21 coordinates: [ 0.940600180000000, 0.998876830000000, 0.821327270000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.265954890000000, 0.250000000000000, 0.940006040000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.765954890000000, 0.250000000000000, 0.559993960000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.059399820000000, 0.498876830000000, 0.178672730000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.095490358848863, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.142411349760760, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.105681858516260 ] # c*unit_cell: lattice: - [ 10.472261410000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.021912240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.462361980000001 ] # c points: - symbol: Tl # 1 coordinates: [ 0.202190150000000, 0.750000000000000, 0.776332290000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 2 coordinates: [ 0.702190150000000, 0.750000000000000, 0.723667710000000 ] mass: 204.383300 reduced_to: 2 - symbol: Tl # 3 coordinates: [ 0.297809850000000, 0.250000000000000, 0.276332290000000 ] mass: 204.383300 reduced_to: 3 - symbol: Tl # 4 coordinates: [ 0.797809850000000, 0.250000000000000, 0.223667710000000 ] mass: 204.383300 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.058555700000000, 0.750000000000000, 0.315921630000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.558555700000000, 0.750000000000000, 0.184078370000000 ] mass: 69.723000 reduced_to: 6 - symbol: Ga # 7 coordinates: [ 0.441444300000000, 0.250000000000000, 0.815921630000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.941444300000000, 0.250000000000000, 0.684078370000000 ] mass: 69.723000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.059399820000000, 0.001123170000000, 0.178672730000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.113614450000000, 0.250000000000000, 0.556254560000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.440600180000000, 0.998876830000000, 0.678672730000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.386385550000000, 0.750000000000000, 0.056254560000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.234045110000000, 0.750000000000000, 0.440006040000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.559399820000000, 0.498876830000000, 0.321327270000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.940600180000000, 0.501123170000000, 0.821327270000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.734045110000000, 0.750000000000000, 0.059993960000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.886385550000000, 0.750000000000000, 0.443745440000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.559399820000000, 0.001123170000000, 0.321327270000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.440600180000000, 0.501123170000000, 0.678672730000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.613614450000000, 0.250000000000000, 0.943745440000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.940600180000000, 0.998876830000000, 0.821327270000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.265954890000000, 0.250000000000000, 0.940006040000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.765954890000000, 0.250000000000000, 0.559993960000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.059399820000000, 0.498876830000000, 0.178672730000000 ] mass: 35.453000 reduced_to: 24supercell: lattice: - [ 10.472261410000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.043824480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.924723960000001 ] # c points: - symbol: Tl # 1 coordinates: [ 0.202190150000000, 0.375000000000000, 0.388166145000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 2 coordinates: [ 0.202190150000000, 0.875000000000000, 0.388166145000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 3 coordinates: [ 0.202190150000000, 0.375000000000000, 0.888166145000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 4 coordinates: [ 0.202190150000000, 0.875000000000000, 0.888166145000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 5 coordinates: [ 0.702190150000000, 0.375000000000000, 0.361833855000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 6 coordinates: [ 0.702190150000000, 0.875000000000000, 0.361833855000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 7 coordinates: [ 0.702190150000000, 0.375000000000000, 0.861833855000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 8 coordinates: [ 0.702190150000000, 0.875000000000000, 0.861833855000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 9 coordinates: [ 0.297809850000000, 0.125000000000000, 0.138166145000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 10 coordinates: [ 0.297809850000000, 0.625000000000000, 0.138166145000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 11 coordinates: [ 0.297809850000000, 0.125000000000000, 0.638166145000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 12 coordinates: [ 0.297809850000000, 0.625000000000000, 0.638166145000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 13 coordinates: [ 0.797809850000000, 0.125000000000000, 0.111833855000000 ] mass: 204.383300 reduced_to: 13 - symbol: Tl # 14 coordinates: [ 0.797809850000000, 0.625000000000000, 0.111833855000000 ] mass: 204.383300 reduced_to: 13 - symbol: Tl # 15 coordinates: [ 0.797809850000000, 0.125000000000000, 0.611833855000000 ] mass: 204.383300 reduced_to: 13 - symbol: Tl # 16 coordinates: [ 0.797809850000000, 0.625000000000000, 0.611833855000000 ] mass: 204.383300 reduced_to: 13 - symbol: Ga # 17 coordinates: [ 0.058555700000000, 0.375000000000000, 0.157960815000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.058555700000000, 0.875000000000000, 0.157960815000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 19 coordinates: [ 0.058555700000000, 0.375000000000000, 0.657960815000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 20 coordinates: [ 0.058555700000000, 0.875000000000000, 0.657960815000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 21 coordinates: [ 0.558555700000000, 0.375000000000000, 0.092039185000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 22 coordinates: [ 0.558555700000000, 0.875000000000000, 0.092039185000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 23 coordinates: [ 0.558555700000000, 0.375000000000000, 0.592039185000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 24 coordinates: [ 0.558555700000000, 0.875000000000000, 0.592039185000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 25 coordinates: [ 0.441444300000000, 0.125000000000000, 0.407960815000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.441444300000000, 0.625000000000000, 0.407960815000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 27 coordinates: [ 0.441444300000000, 0.125000000000000, 0.907960815000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 28 coordinates: [ 0.441444300000000, 0.625000000000000, 0.907960815000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 29 coordinates: [ 0.941444300000000, 0.125000000000000, 0.342039185000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 30 coordinates: [ 0.941444300000000, 0.625000000000000, 0.342039185000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 31 coordinates: [ 0.941444300000000, 0.125000000000000, 0.842039185000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 32 coordinates: [ 0.941444300000000, 0.625000000000000, 0.842039185000000 ] mass: 69.723000 reduced_to: 29 - symbol: Cl # 33 coordinates: [ 0.059399820000000, 0.000561585000000, 0.089336365000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.059399820000000, 0.500561585000000, 0.089336365000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.059399820000000, 0.000561585000000, 0.589336365000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.059399820000000, 0.500561585000000, 0.589336365000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.113614450000000, 0.125000000000000, 0.278127280000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.113614450000000, 0.625000000000000, 0.278127280000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.113614450000000, 0.125000000000000, 0.778127280000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.113614450000000, 0.625000000000000, 0.778127280000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.440600180000000, 0.499438415000000, 0.339336365000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.440600180000000, 0.999438415000000, 0.339336365000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.440600180000000, 0.499438415000000, 0.839336365000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.440600180000000, 0.999438415000000, 0.839336365000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.386385550000000, 0.375000000000000, 0.028127280000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.386385550000000, 0.875000000000000, 0.028127280000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.386385550000000, 0.375000000000000, 0.528127280000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 48 coordinates: [ 0.386385550000000, 0.875000000000000, 0.528127280000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.234045110000000, 0.375000000000000, 0.220003020000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.234045110000000, 0.875000000000000, 0.220003020000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.234045110000000, 0.375000000000000, 0.720003020000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.234045110000000, 0.875000000000000, 0.720003020000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.559399820000000, 0.249438415000000, 0.160663635000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.559399820000000, 0.749438415000000, 0.160663635000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.559399820000000, 0.249438415000000, 0.660663635000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.559399820000000, 0.749438415000000, 0.660663635000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.940600180000000, 0.250561585000000, 0.410663635000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.940600180000000, 0.750561585000000, 0.410663635000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.940600180000000, 0.250561585000000, 0.910663635000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.940600180000000, 0.750561585000000, 0.910663635000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.734045110000000, 0.375000000000000, 0.029996980000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.734045110000000, 0.875000000000000, 0.029996980000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.734045110000000, 0.375000000000000, 0.529996980000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.734045110000000, 0.875000000000000, 0.529996980000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 65 coordinates: [ 0.886385550000000, 0.375000000000000, 0.221872720000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.886385550000000, 0.875000000000000, 0.221872720000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.886385550000000, 0.375000000000000, 0.721872720000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.886385550000000, 0.875000000000000, 0.721872720000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.559399820000000, 0.000561585000000, 0.160663635000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 70 coordinates: [ 0.559399820000000, 0.500561585000000, 0.160663635000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 71 coordinates: [ 0.559399820000000, 0.000561585000000, 0.660663635000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 72 coordinates: [ 0.559399820000000, 0.500561585000000, 0.660663635000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 73 coordinates: [ 0.440600180000000, 0.250561585000000, 0.339336365000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.440600180000000, 0.750561585000000, 0.339336365000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.440600180000000, 0.250561585000000, 0.839336365000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.440600180000000, 0.750561585000000, 0.839336365000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.613614450000000, 0.125000000000000, 0.471872720000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 78 coordinates: [ 0.613614450000000, 0.625000000000000, 0.471872720000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 79 coordinates: [ 0.613614450000000, 0.125000000000000, 0.971872720000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 80 coordinates: [ 0.613614450000000, 0.625000000000000, 0.971872720000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 81 coordinates: [ 0.940600180000000, 0.499438415000000, 0.410663635000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 82 coordinates: [ 0.940600180000000, 0.999438415000000, 0.410663635000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 83 coordinates: [ 0.940600180000000, 0.499438415000000, 0.910663635000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 84 coordinates: [ 0.940600180000000, 0.999438415000000, 0.910663635000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 85 coordinates: [ 0.265954890000000, 0.125000000000000, 0.470003020000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 86 coordinates: [ 0.265954890000000, 0.625000000000000, 0.470003020000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 87 coordinates: [ 0.265954890000000, 0.125000000000000, 0.970003020000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 88 coordinates: [ 0.265954890000000, 0.625000000000000, 0.970003020000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 89 coordinates: [ 0.765954890000000, 0.125000000000000, 0.279996980000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 90 coordinates: [ 0.765954890000000, 0.625000000000000, 0.279996980000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 91 coordinates: [ 0.765954890000000, 0.125000000000000, 0.779996980000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 92 coordinates: [ 0.765954890000000, 0.625000000000000, 0.779996980000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 93 coordinates: [ 0.059399820000000, 0.249438415000000, 0.089336365000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 94 coordinates: [ 0.059399820000000, 0.749438415000000, 0.089336365000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 95 coordinates: [ 0.059399820000000, 0.249438415000000, 0.589336365000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 96 coordinates: [ 0.059399820000000, 0.749438415000000, 0.589336365000000 ] mass: 35.453000 reduced_to: 93born_effective_charge:- # 1 (Tl) - [ 2.192673170000000, 0.000000000000000, 0.016183210000000 ] - [ 0.000000000000000, 1.608949590000000, 0.000000000000000 ] - [ 0.159291210000000, 0.000000000000000, 1.562376150000000 ]- # 2 (Tl) - [ 2.192673170000000, 0.000000000000000, -0.016183210000000 ] - [ 0.000000000000000, 1.608949590000000, 0.000000000000000 ] - [ -0.159291210000000, 0.000000000000000, 1.562376150000000 ]- # 3 (Tl) - [ 2.192673170000000, 0.000000000000000, -0.016183210000000 ] - [ 0.000000000000000, 1.608949590000000, 0.000000000000000 ] - [ -0.159291210000000, 0.000000000000000, 1.562376150000000 ]- # 4 (Tl) - [ 2.192673170000000, 0.000000000000000, 0.016183210000000 ] - [ 0.000000000000000, 1.608949590000000, 0.000000000000000 ] - [ 0.159291210000000, 0.000000000000000, 1.562376150000000 ]- # 5 (Ga) - [ 2.472171940000000, 0.000000000000000, -0.054386560000000 ] - [ 0.000000000000000, 2.831516640000000, 0.000000000000000 ] - [ 0.112778100000000, 0.000000000000000, 2.355592020000000 ]- # 6 (Ga) - [ 2.472171940000000, 0.000000000000000, 0.054386560000000 ] - [ 0.000000000000000, 2.831516640000000, 0.000000000000000 ] - [ -0.112778100000000, 0.000000000000000, 2.355592020000000 ]- # 7 (Ga) - [ 2.472171940000000, 0.000000000000000, 0.054386560000000 ] - [ 0.000000000000000, 2.831516640000000, 0.000000000000000 ] - [ -0.112778100000000, 0.000000000000000, 2.355592020000000 ]- # 8 (Ga) - [ 2.472171940000000, 0.000000000000000, -0.054386560000000 ] - [ 0.000000000000000, 2.831516640000000, 0.000000000000000 ] - [ 0.112778100000000, 0.000000000000000, 2.355592020000000 ]- # 9 (Cl) - 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