# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4fbe5ed0-ea5d-4a80-bdf6-ce926d93aefb/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 LiAlCl4 / P2_1/c (14) / materials id 22983](https://mdr.nims.go.jp/datasets/af4dc1de-d222-4cba-93e3-ce9f3c6a18b4) ## 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_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.940660310000000, 0.000000000000000, -0.038933260000000 ] # a - [ 0.000000000000000, 6.670142400000000, 0.000000000000000 ] # b - [ -0.662932710000000, 0.000000000000000, 12.777114740000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.850059850000000, 0.977217670000000, 0.628734840000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.149940150000000, 0.477217670000000, 0.871265160000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.149940150000000, 0.022782330000000, 0.371265160000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.850059850000000, 0.522782330000000, 0.128734840000000 ] mass: 6.941000 - symbol: Al # 5 coordinates: [ 0.296310970000000, 0.337878580000000, 0.105003800000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.703689030000000, 0.837878580000000, 0.394996200000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.703689030000000, 0.662121420000000, 0.894996200000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.296310970000000, 0.162121420000000, 0.605003800000000 ] mass: 26.981539 - symbol: Cl # 9 coordinates: [ 0.309292390000000, 0.187338180000000, 0.957995860000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.690707610000000, 0.687338180000000, 0.542004140000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.690707610000000, 0.812661820000000, 0.042004140000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.309292390000000, 0.312661820000000, 0.457995860000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.188054940000000, 0.634535350000000, 0.065171650000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.811945060000000, 0.134535350000000, 0.434828350000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.811945060000000, 0.365464650000000, 0.934828350000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.188054940000000, 0.865464650000000, 0.565171650000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.070716240000000, 0.211109210000000, 0.195064320000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.929283760000000, 0.711109210000000, 0.304935680000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.929283760000000, 0.788890790000000, 0.804935680000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.070716240000000, 0.288890790000000, 0.695064320000000 ] mass: 35.453000 - symbol: Cl # 21 coordinates: [ 0.566026820000000, 0.341106320000000, 0.193975550000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.433973180000000, 0.841106320000000, 0.306024450000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.433973180000000, 0.658893680000000, 0.806024450000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.566026820000000, 0.158893680000000, 0.693975550000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.144120455792618, 0.000000000000000, 0.007477600872279 ] # a* - [ 0.000000000000000, 0.149921836751191, 0.000000000000000 ] # b* - [ 0.000439150723060, 0.000000000000000, 0.078287715789812 ] # c*unit_cell: lattice: - [ 6.940660310000000, 0.000000000000000, -0.038933260000000 ] # a - [ 0.000000000000000, 6.670142400000000, 0.000000000000000 ] # b - [ -0.662932710000000, 0.000000000000000, 12.777114740000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.850059850000000, 0.977217670000000, 0.628734840000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.149940150000000, 0.477217670000000, 0.871265160000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.149940150000000, 0.022782330000000, 0.371265160000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.850059850000000, 0.522782330000000, 0.128734840000000 ] mass: 6.941000 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.296310970000000, 0.337878580000000, 0.105003800000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.703689030000000, 0.837878580000000, 0.394996200000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.703689030000000, 0.662121420000000, 0.894996200000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.296310970000000, 0.162121420000000, 0.605003800000000 ] mass: 26.981539 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.309292390000000, 0.187338180000000, 0.957995860000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.690707610000000, 0.687338180000000, 0.542004140000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.690707610000000, 0.812661820000000, 0.042004140000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.309292390000000, 0.312661820000000, 0.457995860000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.188054940000000, 0.634535350000000, 0.065171650000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.811945060000000, 0.134535350000000, 0.434828350000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.811945060000000, 0.365464650000000, 0.934828350000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.188054940000000, 0.865464650000000, 0.565171650000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.070716240000000, 0.211109210000000, 0.195064320000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.929283760000000, 0.711109210000000, 0.304935680000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.929283760000000, 0.788890790000000, 0.804935680000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.070716240000000, 0.288890790000000, 0.695064320000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.566026820000000, 0.341106320000000, 0.193975550000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.433973180000000, 0.841106320000000, 0.306024450000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.433973180000000, 0.658893680000000, 0.806024450000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.566026820000000, 0.158893680000000, 0.693975550000000 ] mass: 35.453000 reduced_to: 24supercell: lattice: - [ 13.881320620000000, 0.000000000000000, -0.077866520000000 ] # a - [ 0.000000000000000, 13.340284799999999, 0.000000000000000 ] # b - [ -0.662932710000000, 0.000000000000000, 12.777114740000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.425029925000000, 0.488608835000000, 0.628734840000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.925029925000000, 0.488608835000000, 0.628734840000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.425029925000000, 0.988608835000000, 0.628734840000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.925029925000000, 0.988608835000000, 0.628734840000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.074970075000000, 0.238608835000000, 0.871265160000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.574970075000000, 0.238608835000000, 0.871265160000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.074970075000000, 0.738608835000000, 0.871265160000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.574970075000000, 0.738608835000000, 0.871265160000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.074970075000000, 0.011391165000000, 0.371265160000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.574970075000000, 0.011391165000000, 0.371265160000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.074970075000000, 0.511391165000000, 0.371265160000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.574970075000000, 0.511391165000000, 0.371265160000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.425029925000000, 0.261391165000000, 0.128734840000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.925029925000000, 0.261391165000000, 0.128734840000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.425029925000000, 0.761391165000000, 0.128734840000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.925029925000000, 0.761391165000000, 0.128734840000000 ] mass: 6.941000 reduced_to: 13 - symbol: Al # 17 coordinates: [ 0.148155485000000, 0.168939290000000, 0.105003800000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.648155485000000, 0.168939290000000, 0.105003800000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 19 coordinates: [ 0.148155485000000, 0.668939290000000, 0.105003800000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 20 coordinates: [ 0.648155485000000, 0.668939290000000, 0.105003800000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 21 coordinates: [ 0.351844515000000, 0.418939290000000, 0.394996200000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.851844515000000, 0.418939290000000, 0.394996200000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 23 coordinates: [ 0.351844515000000, 0.918939290000000, 0.394996200000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 24 coordinates: [ 0.851844515000000, 0.918939290000000, 0.394996200000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 25 coordinates: [ 0.351844515000000, 0.331060710000000, 0.894996200000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.851844515000000, 0.331060710000000, 0.894996200000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 27 coordinates: [ 0.351844515000000, 0.831060710000000, 0.894996200000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 28 coordinates: [ 0.851844515000000, 0.831060710000000, 0.894996200000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 29 coordinates: [ 0.148155485000000, 0.081060710000000, 0.605003800000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.648155485000000, 0.081060710000000, 0.605003800000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 31 coordinates: [ 0.148155485000000, 0.581060710000000, 0.605003800000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 32 coordinates: [ 0.648155485000000, 0.581060710000000, 0.605003800000000 ] mass: 26.981539 reduced_to: 29 - symbol: Cl # 33 coordinates: [ 0.154646195000000, 0.093669090000000, 0.957995860000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.654646195000000, 0.093669090000000, 0.957995860000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.154646195000000, 0.593669090000000, 0.957995860000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.654646195000000, 0.593669090000000, 0.957995860000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.345353805000000, 0.343669090000000, 0.542004140000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.845353805000000, 0.343669090000000, 0.542004140000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.345353805000000, 0.843669090000000, 0.542004140000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.845353805000000, 0.843669090000000, 0.542004140000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.345353805000000, 0.406330910000000, 0.042004140000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.845353805000000, 0.406330910000000, 0.042004140000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.345353805000000, 0.906330910000000, 0.042004140000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.845353805000000, 0.906330910000000, 0.042004140000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.154646195000000, 0.156330910000000, 0.457995860000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.654646195000000, 0.156330910000000, 0.457995860000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.154646195000000, 0.656330910000000, 0.457995860000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 48 coordinates: [ 0.654646195000000, 0.656330910000000, 0.457995860000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.094027470000000, 0.317267675000000, 0.065171650000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.594027470000000, 0.317267675000000, 0.065171650000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.094027470000000, 0.817267675000000, 0.065171650000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.594027470000000, 0.817267675000000, 0.065171650000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.405972530000000, 0.067267675000000, 0.434828350000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.905972530000000, 0.067267675000000, 0.434828350000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.405972530000000, 0.567267675000000, 0.434828350000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.905972530000000, 0.567267675000000, 0.434828350000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.405972530000000, 0.182732325000000, 0.934828350000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.905972530000000, 0.182732325000000, 0.934828350000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.405972530000000, 0.682732325000000, 0.934828350000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.905972530000000, 0.682732325000000, 0.934828350000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.094027470000000, 0.432732325000000, 0.565171650000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.594027470000000, 0.432732325000000, 0.565171650000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.094027470000000, 0.932732325000000, 0.565171650000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.594027470000000, 0.932732325000000, 0.565171650000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 65 coordinates: [ 0.035358120000000, 0.105554605000000, 0.195064320000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.535358120000000, 0.105554605000000, 0.195064320000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.035358120000000, 0.605554605000000, 0.195064320000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.535358120000000, 0.605554605000000, 0.195064320000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.464641880000000, 0.355554605000000, 0.304935680000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 70 coordinates: [ 0.964641880000000, 0.355554605000000, 0.304935680000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 71 coordinates: [ 0.464641880000000, 0.855554605000000, 0.304935680000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 72 coordinates: [ 0.964641880000000, 0.855554605000000, 0.304935680000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 73 coordinates: [ 0.464641880000000, 0.394445395000000, 0.804935680000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.964641880000000, 0.394445395000000, 0.804935680000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.464641880000000, 0.894445395000000, 0.804935680000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.964641880000000, 0.894445395000000, 0.804935680000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.035358120000000, 0.144445395000000, 0.695064320000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 78 coordinates: [ 0.535358120000000, 0.144445395000000, 0.695064320000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 79 coordinates: [ 0.035358120000000, 0.644445395000000, 0.695064320000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 80 coordinates: [ 0.535358120000000, 0.644445395000000, 0.695064320000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 81 coordinates: [ 0.283013410000000, 0.170553160000000, 0.193975550000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 82 coordinates: [ 0.783013410000000, 0.170553160000000, 0.193975550000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 83 coordinates: [ 0.283013410000000, 0.670553160000000, 0.193975550000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 84 coordinates: [ 0.783013410000000, 0.670553160000000, 0.193975550000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 85 coordinates: [ 0.216986590000000, 0.420553160000000, 0.306024450000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 86 coordinates: [ 0.716986590000000, 0.420553160000000, 0.306024450000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 87 coordinates: [ 0.216986590000000, 0.920553160000000, 0.306024450000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 88 coordinates: [ 0.716986590000000, 0.920553160000000, 0.306024450000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 89 coordinates: [ 0.216986590000000, 0.329446840000000, 0.806024450000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 90 coordinates: [ 0.716986590000000, 0.329446840000000, 0.806024450000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 91 coordinates: [ 0.216986590000000, 0.829446840000000, 0.806024450000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 92 coordinates: [ 0.716986590000000, 0.829446840000000, 0.806024450000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 93 coordinates: [ 0.283013410000000, 0.079446840000000, 0.693975550000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 94 coordinates: [ 0.783013410000000, 0.079446840000000, 0.693975550000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 95 coordinates: [ 0.283013410000000, 0.579446840000000, 0.693975550000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 96 coordinates: [ 0.783013410000000, 0.579446840000000, 0.693975550000000 ] mass: 35.453000 reduced_to: 93born_effective_charge:- # 1 (Li) - [ 1.251898080000000, 0.017025580000000, -0.062432140000000 ] - [ 0.040290160000000, 0.992456200000000, -0.025567680000000 ] - [ 0.078314610000000, 0.004245440000000, 1.224201320000000 ]- # 2 (Li) - [ 1.251898080000000, -0.017025580000000, -0.062432140000000 ] - [ -0.040290160000000, 0.992456200000000, 0.025567680000000 ] - [ 0.078314610000000, -0.004245440000000, 1.224201320000000 ]- # 3 (Li) - [ 1.251898080000000, 0.017025580000000, -0.062432140000000 ] - [ 0.040290160000000, 0.992456200000000, -0.025567680000000 ] - [ 0.078314610000000, 0.004245440000000, 1.224201320000000 ]- # 4 (Li) - [ 1.251898080000000, -0.017025580000000, -0.062432140000000 ] - [ -0.040290160000000, 0.992456200000000, 0.025567680000000 ] - [ 0.078314610000000, -0.004245440000000, 1.224201320000000 ]- # 5 (Al) - [ 2.508747110000000, -0.083055420000000, 0.105722480000000 ] - [ 0.023769030000000, 2.043476860000000, -0.053016450000000 ] - [ -0.049985390000000, -0.073646810000000, 2.407152690000000 ]- # 6 (Al) - [ 2.508747110000000, 0.083055420000000, 0.105722480000000 ] - [ -0.023769030000000, 2.043476860000000, 0.053016450000000 ] - [ -0.049985390000000, 0.073646810000000, 2.407152690000000 ]- # 7 (Al) - [ 2.508747110000000, -0.083055420000000, 0.105722480000000 ] - [ 0.023769030000000, 2.043476860000000, -0.053016450000000 ] - [ -0.049985390000000, -0.073646810000000, 2.407152690000000 ]- # 8 (Al) - [ 2.508747110000000, 0.083055420000000, 0.105722480000000 ] - [ -0.023769030000000, 2.043476860000000, 0.053016450000000 ] - [ -0.049985390000000, 0.073646810000000, 2.407152690000000 ]- # 9 (Cl) - [ -0.559210950000000, 0.114049020000000, 0.028474980000000 ] - [ 0.094300530000000, -0.732409850000000, -0.206491190000000 ] - [ -0.009337910000000, -0.185768240000000, -1.152805870000000 ]- # 10 (Cl) - [ -0.559210950000000, -0.114049020000000, 0.028474980000000 ] - [ -0.094300530000000, -0.732409850000000, 0.206491190000000 ] - [ -0.009337910000000, 0.185768240000000, -1.152805870000000 ]- # 11 (Cl) - [ -0.559210950000000, 0.114049020000000, 0.028474980000000 ] - [ 0.094300530000000, -0.732409850000000, -0.206491190000000 ] - [ -0.009337910000000, -0.185768240000000, -1.152805870000000 ]- # 12 (Cl) - [ -0.559210950000000, -0.114049020000000, 0.028474980000000 ] - [ -0.094300530000000, -0.732409850000000, 0.206491190000000 ] - [ -0.009337910000000, 0.185768240000000, -1.152805870000000 ]- # 13 (Cl) - [ -0.823887190000000, 0.201812900000000, -0.030560140000000 ] - [ 0.230789950000000, -1.006512490000000, 0.116333340000000 ] - [ -0.028616220000000, 0.113421660000000, -0.774681330000000 ]- # 14 (Cl) - [ -0.823887190000000, -0.201812900000000, -0.030560140000000 ] - [ -0.230789950000000, -1.006512490000000, -0.116333340000000 ] - [ -0.028616220000000, -0.113421660000000, -0.774681330000000 ]- # 15 (Cl) - [ -0.823887190000000, 0.201812900000000, -0.030560140000000 ] - [ 0.230789950000000, -1.006512490000000, 0.116333340000000 ] - [ -0.028616220000000, 0.113421660000000, -0.774681330000000 ]- # 16 (Cl) - [ -0.823887190000000, -0.201812900000000, -0.030560140000000 ] - [ -0.230789950000000, -1.006512490000000, -0.116333340000000 ] - [ -0.028616220000000, -0.113421660000000, -0.774681330000000 ]- # 17 (Cl) - [ -1.032114440000000, -0.072900740000000, 0.256462590000000 ] - [ -0.110788130000000, -0.777747890000000, 0.396612240000000 ] - [ 0.279202720000000, 0.389168190000000, -0.975172940000000 ]- # 18 (Cl) - [ -1.032114440000000, 0.072900740000000, 0.256462590000000 ] - [ 0.110788130000000, -0.777747890000000, -0.396612240000000 ] - [ 0.279202720000000, -0.389168190000000, -0.975172940000000 ]- # 19 (Cl) - [ -1.032114440000000, -0.072900740000000, 0.256462590000000 ] - [ -0.110788130000000, -0.777747890000000, 0.396612240000000 ] - [ 0.279202720000000, 0.389168190000000, -0.975172940000000 ]- # 20 (Cl) - [ -1.032114440000000, 0.072900740000000, 0.256462590000000 ] - [ 0.110788130000000, -0.777747890000000, -0.396612240000000 ] - [ 0.279202720000000, -0.389168190000000, -0.975172940000000 ]- # 21 (Cl) - [ -1.345432610000000, -0.151774420000000, -0.297667780000000 ] - [ -0.156005440000000, -0.519262840000000, 0.032075730000000 ] - [ -0.269577810000000, 0.035577350000000, -0.728693880000000 ]- # 22 (Cl) - [ -1.345432610000000, 0.151774420000000, -0.297667780000000 ] - [ 0.156005440000000, -0.519262840000000, -0.032075730000000 ] - [ -0.269577810000000, -0.035577350000000, -0.728693880000000 ]- # 23 (Cl) - [ -1.345432610000000, -0.151774420000000, -0.297667780000000 ] - [ -0.156005440000000, -0.519262840000000, 0.032075730000000 ] - [ -0.269577810000000, 0.035577350000000, -0.728693880000000 ]- # 24 (Cl) - 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