# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cb45990e-80ab-435a-8d6f-5f6d2a65d532/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 Al3Te3I / Pnma (62) / materials id 28693](https://mdr.nims.go.jp/datasets/b080209b-3a31-441c-9429-7500350f90ba) ## 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, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 11.251183290000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.104135659999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.756042210000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.829863120000000, 0.750000000000000, 0.632153920000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.170136880000000, 0.250000000000000, 0.367846080000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.329863120000000, 0.750000000000000, 0.867846080000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.670136880000000, 0.250000000000000, 0.132153920000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.662792450000000, 0.250000000000000, 0.491532560000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.337207550000000, 0.750000000000000, 0.508467440000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.162792450000000, 0.250000000000000, 0.008467440000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.837207550000000, 0.750000000000000, 0.991532560000000 ] mass: 26.981539 - symbol: Al # 9 coordinates: [ 0.543387590000000, 0.250000000000000, 0.601470910000000 ] mass: 26.981539 - symbol: Al # 10 coordinates: [ 0.456612410000000, 0.750000000000000, 0.398529090000000 ] mass: 26.981539 - symbol: Al # 11 coordinates: [ 0.043387590000000, 0.250000000000000, 0.898529090000000 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.956612410000000, 0.750000000000000, 0.101470910000000 ] mass: 26.981539 - symbol: Te # 13 coordinates: [ 0.721430110000000, 0.250000000000000, 0.691775460000000 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.278569890000000, 0.750000000000000, 0.308224540000000 ] mass: 127.600000 - symbol: Te # 15 coordinates: [ 0.221430110000000, 0.250000000000000, 0.808224540000000 ] mass: 127.600000 - symbol: Te # 16 coordinates: [ 0.778569890000000, 0.750000000000000, 0.191775460000000 ] mass: 127.600000 - symbol: Te # 17 coordinates: [ 0.404319590000000, 0.750000000000000, 0.637704310000000 ] mass: 127.600000 - symbol: Te # 18 coordinates: [ 0.595680410000000, 0.250000000000000, 0.362295690000000 ] mass: 127.600000 - symbol: Te # 19 coordinates: [ 0.904319590000000, 0.750000000000000, 0.862295690000000 ] mass: 127.600000 - symbol: Te # 20 coordinates: [ 0.095680410000000, 0.250000000000000, 0.137704310000000 ] mass: 127.600000 - symbol: Te # 21 coordinates: [ 0.817980110000000, 0.750000000000000, 0.498606540000000 ] mass: 127.600000 - symbol: Te # 22 coordinates: [ 0.182019890000000, 0.250000000000000, 0.501393460000000 ] mass: 127.600000 - symbol: Te # 23 coordinates: [ 0.317980110000000, 0.750000000000000, 0.001393460000000 ] mass: 127.600000 - symbol: Te # 24 coordinates: [ 0.682019890000000, 0.250000000000000, 0.998606540000000 ] mass: 127.600000 - symbol: I # 25 coordinates: [ 0.045084500000000, 0.750000000000000, 0.667827090000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.954915500000000, 0.250000000000000, 0.332172910000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.545084500000000, 0.750000000000000, 0.832172910000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.454915500000000, 0.250000000000000, 0.167827090000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.088879540420321, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.243656663142563, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.050617425766271 ] # c*unit_cell: lattice: - [ 11.251183290000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.104135660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.756042210000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.829863120000000, 0.750000000000000, 0.632153920000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.170136880000000, 0.250000000000000, 0.367846080000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.329863120000000, 0.750000000000000, 0.867846080000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.670136880000000, 0.250000000000000, 0.132153920000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.662792450000000, 0.250000000000000, 0.491532560000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.337207550000000, 0.750000000000000, 0.508467440000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.162792450000000, 0.250000000000000, 0.008467440000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.837207550000000, 0.750000000000000, 0.991532560000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.543387590000000, 0.250000000000000, 0.601470910000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.456612410000000, 0.750000000000000, 0.398529090000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.043387590000000, 0.250000000000000, 0.898529090000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.956612410000000, 0.750000000000000, 0.101470910000000 ] mass: 26.981539 reduced_to: 12 - symbol: Te # 13 coordinates: [ 0.721430110000000, 0.250000000000000, 0.691775460000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.278569890000000, 0.750000000000000, 0.308224540000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.221430110000000, 0.250000000000000, 0.808224540000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.778569890000000, 0.750000000000000, 0.191775460000000 ] mass: 127.600000 reduced_to: 16 - symbol: Te # 17 coordinates: [ 0.404319590000000, 0.750000000000000, 0.637704310000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.595680410000000, 0.250000000000000, 0.362295690000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.904319590000000, 0.750000000000000, 0.862295690000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.095680410000000, 0.250000000000000, 0.137704310000000 ] mass: 127.600000 reduced_to: 20 - symbol: Te # 21 coordinates: [ 0.817980110000000, 0.750000000000000, 0.498606540000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.182019890000000, 0.250000000000000, 0.501393460000000 ] mass: 127.600000 reduced_to: 22 - symbol: Te # 23 coordinates: [ 0.317980110000000, 0.750000000000000, 0.001393460000000 ] mass: 127.600000 reduced_to: 23 - symbol: Te # 24 coordinates: [ 0.682019890000000, 0.250000000000000, 0.998606540000000 ] mass: 127.600000 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.045084500000000, 0.750000000000000, 0.667827090000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.954915500000000, 0.250000000000000, 0.332172910000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.545084500000000, 0.750000000000000, 0.832172910000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.454915500000000, 0.250000000000000, 0.167827090000000 ] mass: 126.904470 reduced_to: 28supercell: lattice: - [ 11.251183290000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.312406979999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.756042210000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.829863120000000, 0.250000000000000, 0.632153920000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.829863120000000, 0.583333333333333, 0.632153920000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.829863120000000, 0.916666666666667, 0.632153920000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.170136880000000, 0.083333333333333, 0.367846080000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.170136880000000, 0.416666666666667, 0.367846080000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 6 coordinates: [ 0.170136880000000, 0.750000000000000, 0.367846080000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 7 coordinates: [ 0.329863120000000, 0.250000000000000, 0.867846080000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.329863120000000, 0.583333333333333, 0.867846080000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 9 coordinates: [ 0.329863120000000, 0.916666666666667, 0.867846080000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 10 coordinates: [ 0.670136880000000, 0.083333333333333, 0.132153920000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.670136880000000, 0.416666666666667, 0.132153920000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 12 coordinates: [ 0.670136880000000, 0.750000000000000, 0.132153920000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 13 coordinates: [ 0.662792450000000, 0.083333333333333, 0.491532560000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.662792450000000, 0.416666666666667, 0.491532560000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 15 coordinates: [ 0.662792450000000, 0.750000000000000, 0.491532560000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 16 coordinates: [ 0.337207550000000, 0.250000000000000, 0.508467440000000 ] mass: 26.981539 reduced_to: 16 - symbol: Al # 17 coordinates: [ 0.337207550000000, 0.583333333333333, 0.508467440000000 ] mass: 26.981539 reduced_to: 16 - symbol: Al # 18 coordinates: [ 0.337207550000000, 0.916666666666667, 0.508467440000000 ] mass: 26.981539 reduced_to: 16 - symbol: Al # 19 coordinates: [ 0.162792450000000, 0.083333333333333, 0.008467440000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 20 coordinates: [ 0.162792450000000, 0.416666666666667, 0.008467440000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 21 coordinates: [ 0.162792450000000, 0.750000000000000, 0.008467440000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 22 coordinates: [ 0.837207550000000, 0.250000000000000, 0.991532560000000 ] mass: 26.981539 reduced_to: 22 - symbol: Al # 23 coordinates: [ 0.837207550000000, 0.583333333333333, 0.991532560000000 ] mass: 26.981539 reduced_to: 22 - symbol: Al # 24 coordinates: [ 0.837207550000000, 0.916666666666667, 0.991532560000000 ] mass: 26.981539 reduced_to: 22 - symbol: Al # 25 coordinates: [ 0.543387590000000, 0.083333333333333, 0.601470910000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.543387590000000, 0.416666666666667, 0.601470910000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 27 coordinates: [ 0.543387590000000, 0.750000000000000, 0.601470910000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 28 coordinates: [ 0.456612410000000, 0.250000000000000, 0.398529090000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 29 coordinates: [ 0.456612410000000, 0.583333333333333, 0.398529090000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 30 coordinates: [ 0.456612410000000, 0.916666666666667, 0.398529090000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 31 coordinates: [ 0.043387590000000, 0.083333333333333, 0.898529090000000 ] mass: 26.981539 reduced_to: 31 - symbol: Al # 32 coordinates: [ 0.043387590000000, 0.416666666666667, 0.898529090000000 ] mass: 26.981539 reduced_to: 31 - symbol: Al # 33 coordinates: [ 0.043387590000000, 0.750000000000000, 0.898529090000000 ] mass: 26.981539 reduced_to: 31 - symbol: Al # 34 coordinates: [ 0.956612410000000, 0.250000000000000, 0.101470910000000 ] mass: 26.981539 reduced_to: 34 - symbol: Al # 35 coordinates: [ 0.956612410000000, 0.583333333333333, 0.101470910000000 ] mass: 26.981539 reduced_to: 34 - symbol: Al # 36 coordinates: [ 0.956612410000000, 0.916666666666667, 0.101470910000000 ] mass: 26.981539 reduced_to: 34 - symbol: Te # 37 coordinates: [ 0.721430110000000, 0.083333333333333, 0.691775460000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.721430110000000, 0.416666666666667, 0.691775460000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 39 coordinates: [ 0.721430110000000, 0.750000000000000, 0.691775460000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 40 coordinates: [ 0.278569890000000, 0.250000000000000, 0.308224540000000 ] mass: 127.600000 reduced_to: 40 - symbol: Te # 41 coordinates: [ 0.278569890000000, 0.583333333333333, 0.308224540000000 ] mass: 127.600000 reduced_to: 40 - symbol: Te # 42 coordinates: [ 0.278569890000000, 0.916666666666667, 0.308224540000000 ] mass: 127.600000 reduced_to: 40 - symbol: Te # 43 coordinates: [ 0.221430110000000, 0.083333333333333, 0.808224540000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 44 coordinates: [ 0.221430110000000, 0.416666666666667, 0.808224540000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 45 coordinates: [ 0.221430110000000, 0.750000000000000, 0.808224540000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 46 coordinates: [ 0.778569890000000, 0.250000000000000, 0.191775460000000 ] mass: 127.600000 reduced_to: 46 - symbol: Te # 47 coordinates: [ 0.778569890000000, 0.583333333333333, 0.191775460000000 ] mass: 127.600000 reduced_to: 46 - symbol: Te # 48 coordinates: [ 0.778569890000000, 0.916666666666667, 0.191775460000000 ] mass: 127.600000 reduced_to: 46 - symbol: Te # 49 coordinates: [ 0.404319590000000, 0.250000000000000, 0.637704310000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.404319590000000, 0.583333333333333, 0.637704310000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.404319590000000, 0.916666666666667, 0.637704310000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.595680410000000, 0.083333333333333, 0.362295690000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 53 coordinates: [ 0.595680410000000, 0.416666666666667, 0.362295690000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 54 coordinates: [ 0.595680410000000, 0.750000000000000, 0.362295690000000 ] mass: 127.600000 reduced_to: 52 - symbol: Te # 55 coordinates: [ 0.904319590000000, 0.250000000000000, 0.862295690000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 56 coordinates: [ 0.904319590000000, 0.583333333333333, 0.862295690000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 57 coordinates: [ 0.904319590000000, 0.916666666666667, 0.862295690000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 58 coordinates: [ 0.095680410000000, 0.083333333333333, 0.137704310000000 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 59 coordinates: [ 0.095680410000000, 0.416666666666667, 0.137704310000000 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 60 coordinates: [ 0.095680410000000, 0.750000000000000, 0.137704310000000 ] mass: 127.600000 reduced_to: 58 - symbol: Te # 61 coordinates: [ 0.817980110000000, 0.250000000000000, 0.498606540000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 62 coordinates: [ 0.817980110000000, 0.583333333333333, 0.498606540000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 63 coordinates: [ 0.817980110000000, 0.916666666666667, 0.498606540000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 64 coordinates: [ 0.182019890000000, 0.083333333333333, 0.501393460000000 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 65 coordinates: [ 0.182019890000000, 0.416666666666667, 0.501393460000000 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 66 coordinates: [ 0.182019890000000, 0.750000000000000, 0.501393460000000 ] mass: 127.600000 reduced_to: 64 - symbol: Te # 67 coordinates: [ 0.317980110000000, 0.250000000000000, 0.001393460000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 68 coordinates: [ 0.317980110000000, 0.583333333333333, 0.001393460000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 69 coordinates: [ 0.317980110000000, 0.916666666666667, 0.001393460000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 70 coordinates: [ 0.682019890000000, 0.083333333333333, 0.998606540000000 ] mass: 127.600000 reduced_to: 70 - symbol: Te # 71 coordinates: [ 0.682019890000000, 0.416666666666667, 0.998606540000000 ] mass: 127.600000 reduced_to: 70 - symbol: Te # 72 coordinates: [ 0.682019890000000, 0.750000000000000, 0.998606540000000 ] mass: 127.600000 reduced_to: 70 - symbol: I # 73 coordinates: [ 0.045084500000000, 0.250000000000000, 0.667827090000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.045084500000000, 0.583333333333333, 0.667827090000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.045084500000000, 0.916666666666667, 0.667827090000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.954915500000000, 0.083333333333333, 0.332172910000000 ] mass: 126.904470 reduced_to: 76 - symbol: I # 77 coordinates: [ 0.954915500000000, 0.416666666666667, 0.332172910000000 ] mass: 126.904470 reduced_to: 76 - symbol: I # 78 coordinates: [ 0.954915500000000, 0.750000000000000, 0.332172910000000 ] mass: 126.904470 reduced_to: 76 - symbol: I # 79 coordinates: [ 0.545084500000000, 0.250000000000000, 0.832172910000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 80 coordinates: [ 0.545084500000000, 0.583333333333333, 0.832172910000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 81 coordinates: [ 0.545084500000000, 0.916666666666667, 0.832172910000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 82 coordinates: [ 0.454915500000000, 0.083333333333333, 0.167827090000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 83 coordinates: [ 0.454915500000000, 0.416666666666667, 0.167827090000000 ] mass: 126.904470 reduced_to: 82 - symbol: I # 84 coordinates: [ 0.454915500000000, 0.750000000000000, 0.167827090000000 ] mass: 126.904470 reduced_to: 82born_effective_charge:- # 1 (Al) - [ 2.572981150000000, 0.000000000000000, 0.639449170000000 ] - [ 0.000000000000000, 2.612461510000000, 0.000000000000000 ] - [ 0.732430720000000, 0.000000000000000, 1.421733500000000 ]- # 2 (Al) - [ 2.572981150000000, 0.000000000000000, 0.639449170000000 ] - [ 0.000000000000000, 2.612461510000000, 0.000000000000000 ] - [ 0.732430720000000, 0.000000000000000, 1.421733500000000 ]- # 3 (Al) - [ 2.572981150000000, 0.000000000000000, -0.639449170000000 ] - [ 0.000000000000000, 2.612461510000000, 0.000000000000000 ] - [ -0.732430720000000, 0.000000000000000, 1.421733500000000 ]- # 4 (Al) - [ 2.572981150000000, 0.000000000000000, -0.639449170000000 ] - [ 0.000000000000000, 2.612461510000000, 0.000000000000000 ] - [ -0.732430720000000, 0.000000000000000, 1.421733500000000 ]- # 5 (Al) - [ 1.174450780000000, 0.000000000000000, 0.427429470000000 ] - [ 0.000000000000000, 2.207789390000000, 0.000000000000000 ] - [ 0.624628760000000, 0.000000000000000, 1.265597670000000 ]- # 6 (Al) - [ 1.174450780000000, 0.000000000000000, 0.427429470000000 ] - [ 0.000000000000000, 2.207789390000000, 0.000000000000000 ] - [ 0.624628760000000, 0.000000000000000, 1.265597670000000 ]- # 7 (Al) - [ 1.174450780000000, 0.000000000000000, -0.427429470000000 ] - [ 0.000000000000000, 2.207789390000000, 0.000000000000000 ] - [ -0.624628760000000, 0.000000000000000, 1.265597670000000 ]- # 8 (Al) - [ 1.174450780000000, 0.000000000000000, -0.427429470000000 ] - [ 0.000000000000000, 2.207789390000000, 0.000000000000000 ] - [ -0.624628760000000, 0.000000000000000, 1.265597670000000 ]- # 9 (Al) - [ 1.339997240000000, 0.000000000000000, 0.263168540000000 ] - [ 0.000000000000000, 2.332170410000000, 0.000000000000000 ] - [ 0.410813330000000, 0.000000000000000, 0.761841430000000 ]- # 10 (Al) - [ 1.339997240000000, 0.000000000000000, 0.263168540000000 ] - [ 0.000000000000000, 2.332170410000000, 0.000000000000000 ] - [ 0.410813330000000, 0.000000000000000, 0.761841430000000 ]- # 11 (Al) - [ 1.339997240000000, 0.000000000000000, -0.263168540000000 ] - [ 0.000000000000000, 2.332170410000000, 0.000000000000000 ] - [ -0.410813330000000, 0.000000000000000, 0.761841430000000 ]- # 12 (Al) - [ 1.339997240000000, 0.000000000000000, -0.263168540000000 ] - [ 0.000000000000000, 2.332170410000000, 0.000000000000000 ] - [ -0.410813330000000, 0.000000000000000, 0.761841430000000 ]- # 13 (Te) - [ -1.160671090000000, 0.000000000000000, -0.393070870000000 ] - [ 0.000000000000000, -2.156484830000000, 0.000000000000000 ] - [ -0.657013600000000, 0.000000000000000, -0.687521060000000 ]- # 14 (Te) - [ -1.160671090000000, 0.000000000000000, -0.393070870000000 ] - [ 0.000000000000000, -2.156484830000000, 0.000000000000000 ] - [ -0.657013600000000, 0.000000000000000, -0.687521060000000 ]- # 15 (Te) - [ -1.160671090000000, 0.000000000000000, 0.393070870000000 ] - [ 0.000000000000000, -2.156484830000000, 0.000000000000000 ] - [ 0.657013600000000, 0.000000000000000, -0.687521060000000 ]- # 16 (Te) - [ -1.160671090000000, 0.000000000000000, 0.393070870000000 ] - [ 0.000000000000000, -2.156484830000000, 0.000000000000000 ] - [ 0.657013600000000, 0.000000000000000, -0.687521060000000 ]- # 17 (Te) - [ -1.000284190000000, 0.000000000000000, -0.174844360000000 ] - [ 0.000000000000000, -2.337738800000000, 0.000000000000000 ] - [ -0.271319560000000, 0.000000000000000, -0.834565860000000 ]- # 18 (Te) - [ -1.000284190000000, 0.000000000000000, -0.174844360000000 ] - [ 0.000000000000000, -2.337738800000000, 0.000000000000000 ] - [ -0.271319560000000, 0.000000000000000, -0.834565860000000 ]- # 19 (Te) - [ -1.000284190000000, 0.000000000000000, 0.174844360000000 ] - [ 0.000000000000000, -2.337738800000000, 0.000000000000000 ] - [ 0.271319560000000, 0.000000000000000, -0.834565860000000 ]- # 20 (Te) - [ -1.000284190000000, 0.000000000000000, 0.174844360000000 ] - [ 0.000000000000000, -2.337738800000000, 0.000000000000000 ] - 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