# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d441c036-f120-4076-9e78-f9e3234353ea/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 Cs2Al2As2O7 / Imm2 (44) / materials id 554206](https://mdr.nims.go.jp/datasets/bcdadc5d-9d27-40e6-a5c4-86bab235270c) ## 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: "Imm2" number: 44 Hall_symbol: "I 2 -2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -2.742676195000000, 4.925882315000000, 4.505598625000000 ] # a - [ 2.742676195000000, -4.925882315000000, 4.505598625000000 ] # b - [ 2.742676195000000, 4.925882315000000, -4.505598625000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.837629970000000, 0.337629970000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.195987100000000, 0.195987100000000, 0.000000000000000 ] mass: 132.905452 - symbol: Al # 3 coordinates: [ 0.273232600000000, 0.938576760000000, 0.334655840000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.603920920000000, 0.938576760000000, 0.665344160000000 ] mass: 26.981539 - symbol: As # 5 coordinates: [ 0.815816450000000, 0.614274860000000, 0.201541590000000 ] mass: 74.921600 - symbol: As # 6 coordinates: [ 0.412733270000000, 0.614274860000000, 0.798458410000000 ] mass: 74.921600 - symbol: O # 7 coordinates: [ 0.761024050000000, 0.744403090000000, 0.503825520000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.503999750000000, 0.003999750000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.079503530000000, 0.742003340000000, 0.337500190000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.761024050000000, 0.257198530000000, 0.016620960000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.240577570000000, 0.257198530000000, 0.496174480000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.240577570000000, 0.744403090000000, 0.983379040000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.404503150000000, 0.742003340000000, 0.662499810000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.101504658054341, 0.110973045229922 ] # a* - [ 0.182303693345762, 0.000000000000000, 0.110973045229922 ] # b* - [ 0.182303693345762, 0.101504658054341, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.485352390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.851764630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.011197250000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.837629970000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.195987100000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.337629970000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.695987100000000 ] mass: 132.905452 reduced_to: 2 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.334655840000000, 0.938576760000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.000000000000000, 0.665344160000000, 0.938576760000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.500000000000000, 0.834655840000000, 0.438576760000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 8 coordinates: [ 0.500000000000000, 0.165344160000000, 0.438576760000000 ] mass: 26.981539 reduced_to: 6 - symbol: As # 9 coordinates: [ 0.500000000000000, 0.701541590000000, 0.114274860000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.500000000000000, 0.298458410000000, 0.114274860000000 ] mass: 74.921600 reduced_to: 10 - symbol: As # 11 coordinates: [ 0.000000000000000, 0.201541590000000, 0.614274860000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 12 coordinates: [ 0.000000000000000, 0.798458410000000, 0.614274860000000 ] mass: 74.921600 reduced_to: 10 - symbol: O # 13 coordinates: [ 0.743602280000000, 0.760223240000000, 0.000800810000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.503999750000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.500000000000000, 0.837500190000000, 0.242003340000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.256397720000000, 0.760223240000000, 0.000800810000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.256397720000000, 0.239776760000000, 0.000800810000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.743602280000000, 0.239776760000000, 0.000800810000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.500000000000000, 0.162499810000000, 0.242003340000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.243602280000000, 0.260223240000000, 0.500800810000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.003999750000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.337500190000000, 0.742003340000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 23 coordinates: [ 0.756397720000000, 0.260223240000000, 0.500800810000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 24 coordinates: [ 0.756397720000000, 0.739776760000000, 0.500800810000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 25 coordinates: [ 0.243602280000000, 0.739776760000000, 0.500800810000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 26 coordinates: [ 0.000000000000000, 0.662499810000000, 0.742003340000000 ] mass: 15.999400 reduced_to: 19supercell: lattice: - [ 10.970704780000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.851764630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.022394500000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.418814985000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.418814985000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.000000000000000, 0.918814985000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.918814985000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.097993550000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.097993550000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.597993550000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.597993550000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.168814985000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.168814985000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.668814985000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.668814985000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 13 coordinates: [ 0.250000000000000, 0.500000000000000, 0.347993550000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 14 coordinates: [ 0.750000000000000, 0.500000000000000, 0.347993550000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.847993550000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.847993550000000 ] mass: 132.905452 reduced_to: 5 - symbol: Al # 17 coordinates: [ 0.000000000000000, 0.334655840000000, 0.469288380000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.500000000000000, 0.334655840000000, 0.469288380000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 19 coordinates: [ 0.000000000000000, 0.334655840000000, 0.969288380000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 20 coordinates: [ 0.500000000000000, 0.334655840000000, 0.969288380000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 21 coordinates: [ 0.000000000000000, 0.665344160000000, 0.469288380000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.500000000000000, 0.665344160000000, 0.469288380000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 23 coordinates: [ 0.000000000000000, 0.665344160000000, 0.969288380000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 24 coordinates: [ 0.500000000000000, 0.665344160000000, 0.969288380000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 25 coordinates: [ 0.250000000000000, 0.834655840000000, 0.219288380000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 26 coordinates: [ 0.750000000000000, 0.834655840000000, 0.219288380000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 27 coordinates: [ 0.250000000000000, 0.834655840000000, 0.719288380000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 28 coordinates: [ 0.750000000000000, 0.834655840000000, 0.719288380000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 29 coordinates: [ 0.250000000000000, 0.165344160000000, 0.219288380000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 30 coordinates: [ 0.750000000000000, 0.165344160000000, 0.219288380000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 31 coordinates: [ 0.250000000000000, 0.165344160000000, 0.719288380000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 32 coordinates: [ 0.750000000000000, 0.165344160000000, 0.719288380000000 ] mass: 26.981539 reduced_to: 21 - symbol: As # 33 coordinates: [ 0.250000000000000, 0.701541590000000, 0.057137430000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 34 coordinates: [ 0.750000000000000, 0.701541590000000, 0.057137430000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 35 coordinates: [ 0.250000000000000, 0.701541590000000, 0.557137430000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 36 coordinates: [ 0.750000000000000, 0.701541590000000, 0.557137430000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 37 coordinates: [ 0.250000000000000, 0.298458410000000, 0.057137430000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 38 coordinates: [ 0.750000000000000, 0.298458410000000, 0.057137430000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 39 coordinates: [ 0.250000000000000, 0.298458410000000, 0.557137430000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 40 coordinates: [ 0.750000000000000, 0.298458410000000, 0.557137430000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 41 coordinates: [ 0.000000000000000, 0.201541590000000, 0.307137430000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 42 coordinates: [ 0.500000000000000, 0.201541590000000, 0.307137430000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 43 coordinates: [ 0.000000000000000, 0.201541590000000, 0.807137430000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 44 coordinates: [ 0.500000000000000, 0.201541590000000, 0.807137430000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 45 coordinates: [ 0.000000000000000, 0.798458410000000, 0.307137430000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 46 coordinates: [ 0.500000000000000, 0.798458410000000, 0.307137430000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 47 coordinates: [ 0.000000000000000, 0.798458410000000, 0.807137430000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 48 coordinates: [ 0.500000000000000, 0.798458410000000, 0.807137430000000 ] mass: 74.921600 reduced_to: 37 - symbol: O # 49 coordinates: [ 0.371801140000000, 0.760223240000000, 0.000400405000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.871801140000000, 0.760223240000000, 0.000400405000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.371801140000000, 0.760223240000000, 0.500400405000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.871801140000000, 0.760223240000000, 0.500400405000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.250000000000000, 0.000000000000000, 0.251999875000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.750000000000000, 0.000000000000000, 0.251999875000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.250000000000000, 0.000000000000000, 0.751999875000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.750000000000000, 0.000000000000000, 0.751999875000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.250000000000000, 0.837500190000000, 0.121001670000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.750000000000000, 0.837500190000000, 0.121001670000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.250000000000000, 0.837500190000000, 0.621001670000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.750000000000000, 0.837500190000000, 0.621001670000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.128198860000000, 0.760223240000000, 0.000400405000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.628198860000000, 0.760223240000000, 0.000400405000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.128198860000000, 0.760223240000000, 0.500400405000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.628198860000000, 0.760223240000000, 0.500400405000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.128198860000000, 0.239776760000000, 0.000400405000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.628198860000000, 0.239776760000000, 0.000400405000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.128198860000000, 0.239776760000000, 0.500400405000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.628198860000000, 0.239776760000000, 0.500400405000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.371801140000000, 0.239776760000000, 0.000400405000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.871801140000000, 0.239776760000000, 0.000400405000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.371801140000000, 0.239776760000000, 0.500400405000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.871801140000000, 0.239776760000000, 0.500400405000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.250000000000000, 0.162499810000000, 0.121001670000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.750000000000000, 0.162499810000000, 0.121001670000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.250000000000000, 0.162499810000000, 0.621001670000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.750000000000000, 0.162499810000000, 0.621001670000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.121801140000000, 0.260223240000000, 0.250400405000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 78 coordinates: [ 0.621801140000000, 0.260223240000000, 0.250400405000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 79 coordinates: [ 0.121801140000000, 0.260223240000000, 0.750400405000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 80 coordinates: [ 0.621801140000000, 0.260223240000000, 0.750400405000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 81 coordinates: [ 0.000000000000000, 0.500000000000000, 0.001999875000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 82 coordinates: [ 0.500000000000000, 0.500000000000000, 0.001999875000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.501999875000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.501999875000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 85 coordinates: [ 0.000000000000000, 0.337500190000000, 0.371001670000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 86 coordinates: [ 0.500000000000000, 0.337500190000000, 0.371001670000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 87 coordinates: [ 0.000000000000000, 0.337500190000000, 0.871001670000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 88 coordinates: [ 0.500000000000000, 0.337500190000000, 0.871001670000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 89 coordinates: [ 0.378198860000000, 0.260223240000000, 0.250400405000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 90 coordinates: [ 0.878198860000000, 0.260223240000000, 0.250400405000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 91 coordinates: [ 0.378198860000000, 0.260223240000000, 0.750400405000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 92 coordinates: [ 0.878198860000000, 0.260223240000000, 0.750400405000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 93 coordinates: [ 0.378198860000000, 0.739776760000000, 0.250400405000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 94 coordinates: [ 0.878198860000000, 0.739776760000000, 0.250400405000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 95 coordinates: [ 0.378198860000000, 0.739776760000000, 0.750400405000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 96 coordinates: [ 0.878198860000000, 0.739776760000000, 0.750400405000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 97 coordinates: [ 0.121801140000000, 0.739776760000000, 0.250400405000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 98 coordinates: [ 0.621801140000000, 0.739776760000000, 0.250400405000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 99 coordinates: [ 0.121801140000000, 0.739776760000000, 0.750400405000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 100 coordinates: [ 0.621801140000000, 0.739776760000000, 0.750400405000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 101 coordinates: [ 0.000000000000000, 0.662499810000000, 0.371001670000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 102 coordinates: [ 0.500000000000000, 0.662499810000000, 0.371001670000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 103 coordinates: [ 0.000000000000000, 0.662499810000000, 0.871001670000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 104 coordinates: [ 0.500000000000000, 0.662499810000000, 0.871001670000000 ] mass: 15.999400 reduced_to: 73born_effective_charge:- # 1 (Cs) - [ 1.072786220000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.465930320000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.501075850000000 ]- # 2 (Cs) - [ 1.578285400000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.454981540000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.064690380000000 ]- # 3 (Al) - [ 2.963739380000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.344649040000000, 0.324025690000000 ] - [ 0.000000000000000, -0.408820830000000, 2.914441180000000 ]- # 4 (Al) - [ 2.963739380000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.344649040000000, -0.324025690000000 ] - [ -0.000000000000000, 0.408820830000000, 2.914441180000000 ]- # 5 (As) - [ 2.559549090000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.749707970000000, 0.348089690000000 ] - [ -0.000000000000000, 0.377183430000000, 2.358148290000000 ]- # 6 (As) - [ 2.559549090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.749707970000000, -0.348089690000000 ] - [ 0.000000000000000, -0.377183430000000, 2.358148290000000 ]- # 7 (O) - [ -2.470362710000000, -0.158838010000000, 0.919513460000000 ] - [ 0.082442060000000, -1.299362690000000, 0.089130290000000 ] - [ 0.782328070000000, 0.182624760000000, -1.608977930000000 ]- # 8 (O) - [ -1.533941740000000, 0.000000000000000, -0.000000000000000 ] - 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