# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3b93eee7-1357-44bb-9ad2-78d25f1d6d10/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 Li2AlPCO7 / P2_1/m (11) / materials id 767214](https://mdr.nims.go.jp/datasets/97ee4566-55cd-4fad-8ffe-c32d84d2d373) ## 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/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.948605650000000, 0.000000000000000, -0.025391250000000 ] # a - [ 0.000000000000000, 6.148075300000000, 0.000000000000000 ] # b - [ -0.581789010000000, 0.000000000000000, 8.278112900000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.221910060000000, 0.985002450000000, 0.288196820000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.221910060000000, 0.514997550000000, 0.288196820000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.778089940000000, 0.485002450000000, 0.711803180000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.778089940000000, 0.014997550000000, 0.711803180000000 ] mass: 6.941000 - symbol: Al # 5 coordinates: [ 0.791076260000000, 0.750000000000000, 0.154179170000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.208923740000000, 0.250000000000000, 0.845820830000000 ] mass: 26.981539 - symbol: P # 7 coordinates: [ 0.727729260000000, 0.250000000000000, 0.075174070000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.272270740000000, 0.750000000000000, 0.924825930000000 ] mass: 30.973762 - symbol: C # 9 coordinates: [ 0.734075420000000, 0.750000000000000, 0.437781220000000 ] mass: 12.010700 - symbol: C # 10 coordinates: [ 0.265924580000000, 0.250000000000000, 0.562218780000000 ] mass: 12.010700 - symbol: O # 11 coordinates: [ 0.304455160000000, 0.250000000000000, 0.413975460000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.972394800000000, 0.750000000000000, 0.379911880000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.534701690000000, 0.750000000000000, 0.322403010000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.818988230000000, 0.050282050000000, 0.174822950000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.818988230000000, 0.449717950000000, 0.174822950000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.143327550000000, 0.750000000000000, 0.089282550000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.416027400000000, 0.250000000000000, 0.038239090000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.583972600000000, 0.750000000000000, 0.961760910000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.856672450000000, 0.250000000000000, 0.910717450000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.181011770000000, 0.550282050000000, 0.825177050000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.181011770000000, 0.949717950000000, 0.825177050000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.465298310000000, 0.250000000000000, 0.677596990000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.027605200000000, 0.250000000000000, 0.620088120000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.695544840000000, 0.750000000000000, 0.586024540000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.202150021415219, 0.000000000000000, 0.014207182512652 ] # a* - [ 0.000000000000000, 0.162652529646148, 0.000000000000000 ] # b* - [ 0.000620049737575, 0.000000000000000, 0.120844055910735 ] # c*unit_cell: lattice: - [ 4.948605650000000, 0.000000000000000, -0.025391250000000 ] # a - [ 0.000000000000000, 6.148075300000000, 0.000000000000000 ] # b - [ -0.581789010000000, 0.000000000000000, 8.278112900000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.221910060000000, 0.985002450000000, 0.288196820000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.221910060000000, 0.514997550000000, 0.288196820000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.778089940000000, 0.485002450000000, 0.711803180000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.778089940000000, 0.014997550000000, 0.711803180000000 ] mass: 6.941000 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.791076260000000, 0.750000000000000, 0.154179170000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.208923740000000, 0.250000000000000, 0.845820830000000 ] mass: 26.981539 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.727729260000000, 0.250000000000000, 0.075174070000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.272270740000000, 0.750000000000000, 0.924825930000000 ] mass: 30.973762 reduced_to: 8 - symbol: C # 9 coordinates: [ 0.734075420000000, 0.750000000000000, 0.437781220000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 10 coordinates: [ 0.265924580000000, 0.250000000000000, 0.562218780000000 ] mass: 12.010700 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.304455160000000, 0.250000000000000, 0.413975460000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.972394800000000, 0.750000000000000, 0.379911880000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.534701690000000, 0.750000000000000, 0.322403010000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.818988230000000, 0.050282050000000, 0.174822950000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.818988230000000, 0.449717950000000, 0.174822950000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.143327550000000, 0.750000000000000, 0.089282550000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.416027400000000, 0.250000000000000, 0.038239090000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.583972600000000, 0.750000000000000, 0.961760910000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.856672450000000, 0.250000000000000, 0.910717450000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.181011770000000, 0.550282050000000, 0.825177050000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.181011770000000, 0.949717950000000, 0.825177050000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.465298310000000, 0.250000000000000, 0.677596990000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.027605200000000, 0.250000000000000, 0.620088120000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.695544840000000, 0.750000000000000, 0.586024540000000 ] mass: 15.999400 reduced_to: 24supercell: lattice: - [ 9.897211300000000, 0.000000000000000, -0.050782500000000 ] # a - [ 0.000000000000000, 12.296150600000001, 0.000000000000000 ] # b - [ -0.581789010000000, 0.000000000000000, 8.278112900000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.110955030000000, 0.492501225000000, 0.288196820000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.610955030000000, 0.492501225000000, 0.288196820000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.110955030000000, 0.992501225000000, 0.288196820000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.610955030000000, 0.992501225000000, 0.288196820000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.110955030000000, 0.257498775000000, 0.288196820000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.610955030000000, 0.257498775000000, 0.288196820000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.110955030000000, 0.757498775000000, 0.288196820000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.610955030000000, 0.757498775000000, 0.288196820000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.389044970000000, 0.242501225000000, 0.711803180000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.889044970000000, 0.242501225000000, 0.711803180000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.389044970000000, 0.742501225000000, 0.711803180000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.889044970000000, 0.742501225000000, 0.711803180000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.389044970000000, 0.007498775000000, 0.711803180000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.889044970000000, 0.007498775000000, 0.711803180000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.389044970000000, 0.507498775000000, 0.711803180000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.889044970000000, 0.507498775000000, 0.711803180000000 ] mass: 6.941000 reduced_to: 13 - symbol: Al # 17 coordinates: [ 0.395538130000000, 0.375000000000000, 0.154179170000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.895538130000000, 0.375000000000000, 0.154179170000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 19 coordinates: [ 0.395538130000000, 0.875000000000000, 0.154179170000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 20 coordinates: [ 0.895538130000000, 0.875000000000000, 0.154179170000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 21 coordinates: [ 0.104461870000000, 0.125000000000000, 0.845820830000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.604461870000000, 0.125000000000000, 0.845820830000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 23 coordinates: [ 0.104461870000000, 0.625000000000000, 0.845820830000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 24 coordinates: [ 0.604461870000000, 0.625000000000000, 0.845820830000000 ] mass: 26.981539 reduced_to: 21 - symbol: P # 25 coordinates: [ 0.363864630000000, 0.125000000000000, 0.075174070000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.863864630000000, 0.125000000000000, 0.075174070000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 27 coordinates: [ 0.363864630000000, 0.625000000000000, 0.075174070000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 28 coordinates: [ 0.863864630000000, 0.625000000000000, 0.075174070000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 29 coordinates: [ 0.136135370000000, 0.375000000000000, 0.924825930000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.636135370000000, 0.375000000000000, 0.924825930000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 31 coordinates: [ 0.136135370000000, 0.875000000000000, 0.924825930000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 32 coordinates: [ 0.636135370000000, 0.875000000000000, 0.924825930000000 ] mass: 30.973762 reduced_to: 29 - symbol: C # 33 coordinates: [ 0.367037710000000, 0.375000000000000, 0.437781220000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 34 coordinates: [ 0.867037710000000, 0.375000000000000, 0.437781220000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 35 coordinates: [ 0.367037710000000, 0.875000000000000, 0.437781220000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 36 coordinates: [ 0.867037710000000, 0.875000000000000, 0.437781220000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 37 coordinates: [ 0.132962290000000, 0.125000000000000, 0.562218780000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 38 coordinates: [ 0.632962290000000, 0.125000000000000, 0.562218780000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 39 coordinates: [ 0.132962290000000, 0.625000000000000, 0.562218780000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 40 coordinates: [ 0.632962290000000, 0.625000000000000, 0.562218780000000 ] mass: 12.010700 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.152227580000000, 0.125000000000000, 0.413975460000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.652227580000000, 0.125000000000000, 0.413975460000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.152227580000000, 0.625000000000000, 0.413975460000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.652227580000000, 0.625000000000000, 0.413975460000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.486197400000000, 0.375000000000000, 0.379911880000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.986197400000000, 0.375000000000000, 0.379911880000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.486197400000000, 0.875000000000000, 0.379911880000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.986197400000000, 0.875000000000000, 0.379911880000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.267350845000000, 0.375000000000000, 0.322403010000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.767350845000000, 0.375000000000000, 0.322403010000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.267350845000000, 0.875000000000000, 0.322403010000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.767350845000000, 0.875000000000000, 0.322403010000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.409494115000000, 0.025141025000000, 0.174822950000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.909494115000000, 0.025141025000000, 0.174822950000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.409494115000000, 0.525141025000000, 0.174822950000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.909494115000000, 0.525141025000000, 0.174822950000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.409494115000000, 0.224858975000000, 0.174822950000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.909494115000000, 0.224858975000000, 0.174822950000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.409494115000000, 0.724858975000000, 0.174822950000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.909494115000000, 0.724858975000000, 0.174822950000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.071663775000000, 0.375000000000000, 0.089282550000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.571663775000000, 0.375000000000000, 0.089282550000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.071663775000000, 0.875000000000000, 0.089282550000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.571663775000000, 0.875000000000000, 0.089282550000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.208013700000000, 0.125000000000000, 0.038239090000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.708013700000000, 0.125000000000000, 0.038239090000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.208013700000000, 0.625000000000000, 0.038239090000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.708013700000000, 0.625000000000000, 0.038239090000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.291986300000000, 0.375000000000000, 0.961760910000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.791986300000000, 0.375000000000000, 0.961760910000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.291986300000000, 0.875000000000000, 0.961760910000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.791986300000000, 0.875000000000000, 0.961760910000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.428336225000000, 0.125000000000000, 0.910717450000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.928336225000000, 0.125000000000000, 0.910717450000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.428336225000000, 0.625000000000000, 0.910717450000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.928336225000000, 0.625000000000000, 0.910717450000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.090505885000000, 0.275141025000000, 0.825177050000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.590505885000000, 0.275141025000000, 0.825177050000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.090505885000000, 0.775141025000000, 0.825177050000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.590505885000000, 0.775141025000000, 0.825177050000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.090505885000000, 0.474858975000000, 0.825177050000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.590505885000000, 0.474858975000000, 0.825177050000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.090505885000000, 0.974858975000000, 0.825177050000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.590505885000000, 0.974858975000000, 0.825177050000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.232649155000000, 0.125000000000000, 0.677596990000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.732649155000000, 0.125000000000000, 0.677596990000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.232649155000000, 0.625000000000000, 0.677596990000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.732649155000000, 0.625000000000000, 0.677596990000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.013802600000000, 0.125000000000000, 0.620088120000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.513802600000000, 0.125000000000000, 0.620088120000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.013802600000000, 0.625000000000000, 0.620088120000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.513802600000000, 0.625000000000000, 0.620088120000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.347772420000000, 0.375000000000000, 0.586024540000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.847772420000000, 0.375000000000000, 0.586024540000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.347772420000000, 0.875000000000000, 0.586024540000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.847772420000000, 0.875000000000000, 0.586024540000000 ] mass: 15.999400 reduced_to: 93born_effective_charge:- # 1 (Li) - [ 1.239922300000000, 0.001356470000000, -0.034235670000000 ] - [ -0.017637620000000, 1.128578710000000, 0.040157970000000 ] - [ 0.114419630000000, 0.165390040000000, 1.174230040000000 ]- # 2 (Li) - [ 1.239922300000000, -0.001356470000000, -0.034235670000000 ] - [ 0.017637620000000, 1.128578710000000, -0.040157970000000 ] - [ 0.114419630000000, -0.165390040000000, 1.174230040000000 ]- # 3 (Li) - [ 1.239922300000000, -0.001356470000000, -0.034235670000000 ] - [ 0.017637620000000, 1.128578710000000, -0.040157970000000 ] - [ 0.114419630000000, -0.165390040000000, 1.174230040000000 ]- # 4 (Li) - [ 1.239922300000000, 0.001356470000000, -0.034235670000000 ] - [ -0.017637620000000, 1.128578710000000, 0.040157970000000 ] - [ 0.114419630000000, 0.165390040000000, 1.174230040000000 ]- # 5 (Al) - [ 2.712489150000000, 0.000000000000000, 0.077405650000000 ] - [ 0.000000000000000, 3.241041290000000, 0.000000000000000 ] - [ -0.259567440000000, 0.000000000000000, 2.964861110000000 ]- # 6 (Al) - [ 2.712489150000000, 0.000000000000000, 0.077405650000000 ] - [ 0.000000000000000, 3.241041290000000, 0.000000000000000 ] - [ -0.259567440000000, 0.000000000000000, 2.964861110000000 ]- # 7 (P) - [ 3.394348350000000, 0.000000000000000, -0.085370640000000 ] - [ 0.000000000000000, 3.586160890000000, 0.000000000000000 ] - [ 0.195455140000000, 0.000000000000000, 3.165327950000000 ]- # 8 (P) - [ 3.394348350000000, 0.000000000000000, -0.085370640000000 ] - [ 0.000000000000000, 3.586160890000000, 0.000000000000000 ] - [ 0.195455140000000, 0.000000000000000, 3.165327950000000 ]- # 9 (C) - 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