# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6a618166-482a-4a9e-bc8c-eb534730e2fa/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 LiBH4 / Pnma (62) / materials id 30209](https://mdr.nims.go.jp/datasets/5b559013-0db7-405e-aa10-fa485472cfb1) ## 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: - [ 7.233359540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.293318850000000, 0.000000000000000 ] # b - 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symbol: H # 10 coordinates: [ 0.089951440000000, 0.750000000000000, 0.074807060000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.589951440000000, 0.750000000000000, 0.425192940000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.410048560000000, 0.250000000000000, 0.574807060000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.408280830000000, 0.250000000000000, 0.260225460000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.591719170000000, 0.750000000000000, 0.739774540000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.091719170000000, 0.750000000000000, 0.760225460000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.908280830000000, 0.250000000000000, 0.239774540000000 ] mass: 1.007940 - symbol: Li # 17 coordinates: [ 0.153956000000000, 0.250000000000000, 0.110927650000000 ] mass: 6.941000 - symbol: Li # 18 coordinates: [ 0.846044000000000, 0.750000000000000, 0.889072350000000 ] mass: 6.941000 - symbol: Li # 19 coordinates: [ 0.346044000000000, 0.750000000000000, 0.610927650000000 ] mass: 6.941000 - symbol: Li # 20 coordinates: [ 0.653956000000000, 0.250000000000000, 0.389072350000000 ] mass: 6.941000 - symbol: B # 21 coordinates: [ 0.313064510000000, 0.250000000000000, 0.418508790000000 ] mass: 10.811000 - symbol: B # 22 coordinates: [ 0.686935490000000, 0.750000000000000, 0.581491210000000 ] mass: 10.811000 - symbol: B # 23 coordinates: [ 0.186935490000000, 0.750000000000000, 0.918508790000000 ] mass: 10.811000 - symbol: B # 24 coordinates: [ 0.813064510000000, 0.250000000000000, 0.081491210000000 ] mass: 10.811000 reciprocal_lattice: # without 2pi - [ 0.138248347046772, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.232920040401844, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.154840873293916 ] # c*unit_cell: lattice: - [ 7.233359540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.293318850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.458243090000000 ] # c points: - symbol: H # 1 coordinates: [ 0.288315560000000, 0.520367380000000, 0.915382650000000 ] mass: 1.007940 reduced_to: 1 - 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symbol: H # 11 coordinates: [ 0.589951440000000, 0.750000000000000, 0.425192940000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.410048560000000, 0.250000000000000, 0.574807060000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.408280830000000, 0.250000000000000, 0.260225460000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.591719170000000, 0.750000000000000, 0.739774540000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.091719170000000, 0.750000000000000, 0.760225460000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.908280830000000, 0.250000000000000, 0.239774540000000 ] mass: 1.007940 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.153956000000000, 0.250000000000000, 0.110927650000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.846044000000000, 0.750000000000000, 0.889072350000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 19 coordinates: [ 0.346044000000000, 0.750000000000000, 0.610927650000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.653956000000000, 0.250000000000000, 0.389072350000000 ] mass: 6.941000 reduced_to: 20 - symbol: B # 21 coordinates: [ 0.313064510000000, 0.250000000000000, 0.418508790000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 22 coordinates: [ 0.686935490000000, 0.750000000000000, 0.581491210000000 ] mass: 10.811000 reduced_to: 22 - symbol: B # 23 coordinates: [ 0.186935490000000, 0.750000000000000, 0.918508790000000 ] mass: 10.811000 reduced_to: 23 - symbol: B # 24 coordinates: [ 0.813064510000000, 0.250000000000000, 0.081491210000000 ] mass: 10.811000 reduced_to: 24supercell: lattice: - [ 7.233359540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.586637700000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.916486180000000 ] # c points: - symbol: H # 1 coordinates: [ 0.288315560000000, 0.260183690000000, 0.457691325000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.288315560000000, 0.760183690000000, 0.457691325000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.288315560000000, 0.260183690000000, 0.957691325000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 4 coordinates: [ 0.288315560000000, 0.760183690000000, 0.957691325000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 5 coordinates: [ 0.711684440000000, 0.010183690000000, 0.042308675000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.711684440000000, 0.510183690000000, 0.042308675000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 7 coordinates: [ 0.711684440000000, 0.010183690000000, 0.542308675000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 8 coordinates: [ 0.711684440000000, 0.510183690000000, 0.542308675000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 9 coordinates: [ 0.211684440000000, 0.239816310000000, 0.207691325000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.211684440000000, 0.739816310000000, 0.207691325000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 11 coordinates: [ 0.211684440000000, 0.239816310000000, 0.707691325000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 12 coordinates: [ 0.211684440000000, 0.739816310000000, 0.707691325000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 13 coordinates: [ 0.788315560000000, 0.489816310000000, 0.292308675000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.788315560000000, 0.989816310000000, 0.292308675000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 15 coordinates: [ 0.788315560000000, 0.489816310000000, 0.792308675000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 16 coordinates: [ 0.788315560000000, 0.989816310000000, 0.792308675000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 17 coordinates: [ 0.711684440000000, 0.239816310000000, 0.042308675000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.711684440000000, 0.739816310000000, 0.042308675000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.711684440000000, 0.239816310000000, 0.542308675000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 20 coordinates: [ 0.711684440000000, 0.739816310000000, 0.542308675000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 21 coordinates: [ 0.288315560000000, 0.489816310000000, 0.457691325000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.288315560000000, 0.989816310000000, 0.457691325000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 23 coordinates: [ 0.288315560000000, 0.489816310000000, 0.957691325000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 24 coordinates: [ 0.288315560000000, 0.989816310000000, 0.957691325000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 25 coordinates: [ 0.788315560000000, 0.260183690000000, 0.292308675000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.788315560000000, 0.760183690000000, 0.292308675000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.788315560000000, 0.260183690000000, 0.792308675000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.788315560000000, 0.760183690000000, 0.792308675000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.211684440000000, 0.010183690000000, 0.207691325000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.211684440000000, 0.510183690000000, 0.207691325000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 31 coordinates: [ 0.211684440000000, 0.010183690000000, 0.707691325000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 32 coordinates: [ 0.211684440000000, 0.510183690000000, 0.707691325000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 33 coordinates: [ 0.910048560000000, 0.125000000000000, 0.462596470000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.910048560000000, 0.625000000000000, 0.462596470000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.910048560000000, 0.125000000000000, 0.962596470000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.910048560000000, 0.625000000000000, 0.962596470000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.089951440000000, 0.375000000000000, 0.037403530000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.089951440000000, 0.875000000000000, 0.037403530000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.089951440000000, 0.375000000000000, 0.537403530000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 40 coordinates: [ 0.089951440000000, 0.875000000000000, 0.537403530000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 41 coordinates: [ 0.589951440000000, 0.375000000000000, 0.212596470000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.589951440000000, 0.875000000000000, 0.212596470000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.589951440000000, 0.375000000000000, 0.712596470000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.589951440000000, 0.875000000000000, 0.712596470000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.410048560000000, 0.125000000000000, 0.287403530000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.410048560000000, 0.625000000000000, 0.287403530000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.410048560000000, 0.125000000000000, 0.787403530000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 48 coordinates: [ 0.410048560000000, 0.625000000000000, 0.787403530000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 49 coordinates: [ 0.408280830000000, 0.125000000000000, 0.130112730000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.408280830000000, 0.625000000000000, 0.130112730000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.408280830000000, 0.125000000000000, 0.630112730000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.408280830000000, 0.625000000000000, 0.630112730000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.591719170000000, 0.375000000000000, 0.369887270000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 54 coordinates: [ 0.591719170000000, 0.875000000000000, 0.369887270000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 55 coordinates: [ 0.591719170000000, 0.375000000000000, 0.869887270000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 56 coordinates: [ 0.591719170000000, 0.875000000000000, 0.869887270000000 ] mass: 1.007940 reduced_to: 53 - symbol: H # 57 coordinates: [ 0.091719170000000, 0.375000000000000, 0.380112730000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.091719170000000, 0.875000000000000, 0.380112730000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.091719170000000, 0.375000000000000, 0.880112730000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 60 coordinates: [ 0.091719170000000, 0.875000000000000, 0.880112730000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 61 coordinates: [ 0.908280830000000, 0.125000000000000, 0.119887270000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 62 coordinates: [ 0.908280830000000, 0.625000000000000, 0.119887270000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 63 coordinates: [ 0.908280830000000, 0.125000000000000, 0.619887270000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 64 coordinates: [ 0.908280830000000, 0.625000000000000, 0.619887270000000 ] mass: 1.007940 reduced_to: 61 - symbol: Li # 65 coordinates: [ 0.153956000000000, 0.125000000000000, 0.055463825000000 ] mass: 6.941000 reduced_to: 65 - symbol: Li # 66 coordinates: [ 0.153956000000000, 0.625000000000000, 0.055463825000000 ] mass: 6.941000 reduced_to: 65 - symbol: Li # 67 coordinates: [ 0.153956000000000, 0.125000000000000, 0.555463825000000 ] mass: 6.941000 reduced_to: 65 - symbol: Li # 68 coordinates: [ 0.153956000000000, 0.625000000000000, 0.555463825000000 ] mass: 6.941000 reduced_to: 65 - symbol: Li # 69 coordinates: [ 0.846044000000000, 0.375000000000000, 0.444536175000000 ] mass: 6.941000 reduced_to: 69 - symbol: Li # 70 coordinates: [ 0.846044000000000, 0.875000000000000, 0.444536175000000 ] mass: 6.941000 reduced_to: 69 - symbol: Li # 71 coordinates: [ 0.846044000000000, 0.375000000000000, 0.944536175000000 ] mass: 6.941000 reduced_to: 69 - symbol: Li # 72 coordinates: [ 0.846044000000000, 0.875000000000000, 0.944536175000000 ] mass: 6.941000 reduced_to: 69 - symbol: Li # 73 coordinates: [ 0.346044000000000, 0.375000000000000, 0.305463825000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 74 coordinates: [ 0.346044000000000, 0.875000000000000, 0.305463825000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 75 coordinates: [ 0.346044000000000, 0.375000000000000, 0.805463825000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 76 coordinates: [ 0.346044000000000, 0.875000000000000, 0.805463825000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 77 coordinates: [ 0.653956000000000, 0.125000000000000, 0.194536175000000 ] mass: 6.941000 reduced_to: 77 - symbol: Li # 78 coordinates: [ 0.653956000000000, 0.625000000000000, 0.194536175000000 ] mass: 6.941000 reduced_to: 77 - symbol: Li # 79 coordinates: [ 0.653956000000000, 0.125000000000000, 0.694536175000000 ] mass: 6.941000 reduced_to: 77 - symbol: Li # 80 coordinates: [ 0.653956000000000, 0.625000000000000, 0.694536175000000 ] mass: 6.941000 reduced_to: 77 - symbol: B # 81 coordinates: [ 0.313064510000000, 0.125000000000000, 0.209254395000000 ] mass: 10.811000 reduced_to: 81 - symbol: B # 82 coordinates: [ 0.313064510000000, 0.625000000000000, 0.209254395000000 ] mass: 10.811000 reduced_to: 81 - symbol: B # 83 coordinates: [ 0.313064510000000, 0.125000000000000, 0.709254395000000 ] mass: 10.811000 reduced_to: 81 - symbol: B # 84 coordinates: [ 0.313064510000000, 0.625000000000000, 0.709254395000000 ] mass: 10.811000 reduced_to: 81 - symbol: B # 85 coordinates: [ 0.686935490000000, 0.375000000000000, 0.290745605000000 ] mass: 10.811000 reduced_to: 85 - symbol: B # 86 coordinates: [ 0.686935490000000, 0.875000000000000, 0.290745605000000 ] mass: 10.811000 reduced_to: 85 - symbol: B # 87 coordinates: [ 0.686935490000000, 0.375000000000000, 0.790745605000000 ] mass: 10.811000 reduced_to: 85 - symbol: B # 88 coordinates: [ 0.686935490000000, 0.875000000000000, 0.790745605000000 ] mass: 10.811000 reduced_to: 85 - symbol: B # 89 coordinates: [ 0.186935490000000, 0.375000000000000, 0.459254395000000 ] mass: 10.811000 reduced_to: 89 - symbol: B # 90 coordinates: [ 0.186935490000000, 0.875000000000000, 0.459254395000000 ] mass: 10.811000 reduced_to: 89 - symbol: B # 91 coordinates: [ 0.186935490000000, 0.375000000000000, 0.959254395000000 ] mass: 10.811000 reduced_to: 89 - symbol: B # 92 coordinates: [ 0.186935490000000, 0.875000000000000, 0.959254395000000 ] mass: 10.811000 reduced_to: 89 - symbol: B # 93 coordinates: [ 0.813064510000000, 0.125000000000000, 0.040745605000000 ] mass: 10.811000 reduced_to: 93 - symbol: B # 94 coordinates: [ 0.813064510000000, 0.625000000000000, 0.040745605000000 ] mass: 10.811000 reduced_to: 93 - symbol: B # 95 coordinates: [ 0.813064510000000, 0.125000000000000, 0.540745605000000 ] mass: 10.811000 reduced_to: 93 - symbol: B # 96 coordinates: [ 0.813064510000000, 0.625000000000000, 0.540745605000000 ] mass: 10.811000 reduced_to: 93born_effective_charge:- # 1 (H) - [ -0.213912770000000, 0.147853570000000, 0.022735520000000 ] - [ 0.158966670000000, -0.388635200000000, 0.039328580000000 ] - [ 0.034594940000000, 0.021447760000000, -0.156459740000000 ]- # 2 (H) - [ -0.213912770000000, -0.147853570000000, 0.022735520000000 ] - [ -0.158966670000000, -0.388635200000000, -0.039328580000000 ] - [ 0.034594940000000, -0.021447760000000, -0.156459740000000 ]- # 3 (H) - [ -0.213912770000000, 0.147853570000000, -0.022735520000000 ] - [ 0.158966670000000, -0.388635200000000, -0.039328580000000 ] - [ -0.034594940000000, -0.021447760000000, -0.156459740000000 ]- # 4 (H) - [ -0.213912770000000, -0.147853570000000, -0.022735520000000 ] - [ -0.158966670000000, -0.388635200000000, 0.039328580000000 ] - [ -0.034594940000000, 0.021447760000000, -0.156459740000000 ]- # 5 (H) - [ -0.213912770000000, 0.147853570000000, 0.022735520000000 ] - [ 0.158966670000000, -0.388635200000000, 0.039328580000000 ] - [ 0.034594940000000, 0.021447760000000, -0.156459740000000 ]- # 6 (H) - [ -0.213912770000000, -0.147853570000000, 0.022735520000000 ] - [ -0.158966670000000, -0.388635200000000, -0.039328580000000 ] - [ 0.034594940000000, -0.021447760000000, -0.156459740000000 ]- # 7 (H) - [ -0.213912770000000, 0.147853570000000, -0.022735520000000 ] - [ 0.158966670000000, -0.388635200000000, -0.039328580000000 ] - [ -0.034594940000000, -0.021447760000000, -0.156459740000000 ]- # 8 (H) - [ -0.213912770000000, -0.147853570000000, -0.022735520000000 ] - [ -0.158966670000000, -0.388635200000000, 0.039328580000000 ] - [ -0.034594940000000, 0.021447760000000, -0.156459740000000 ]- # 9 (H) - [ -0.233952620000000, 0.000000000000000, 0.140041430000000 ] - [ 0.000000000000000, -0.156876630000000, 0.000000000000000 ] - [ 0.146085270000000, 0.000000000000000, -0.291859840000000 ]- # 10 (H) - [ -0.233952620000000, 0.000000000000000, 0.140041430000000 ] - [ 0.000000000000000, -0.156876630000000, 0.000000000000000 ] - [ 0.146085270000000, 0.000000000000000, -0.291859840000000 ]- # 11 (H) - [ -0.233952620000000, 0.000000000000000, -0.140041430000000 ] - [ 0.000000000000000, -0.156876630000000, 0.000000000000000 ] - [ -0.146085270000000, 0.000000000000000, -0.291859840000000 ]- # 12 (H) - [ -0.233952620000000, 0.000000000000000, -0.140041430000000 ] - [ 0.000000000000000, -0.156876630000000, 0.000000000000000 ] - [ -0.146085270000000, 0.000000000000000, -0.291859840000000 ]- # 13 (H) - [ -0.294421110000000, 0.000000000000000, 0.098130400000000 ] - [ 0.000000000000000, -0.130568380000000, 0.000000000000000 ] - [ 0.098273850000000, 0.000000000000000, -0.341927780000000 ]- # 14 (H) - [ -0.294421110000000, 0.000000000000000, 0.098130400000000 ] - [ 0.000000000000000, -0.130568380000000, 0.000000000000000 ] - [ 0.098273850000000, 0.000000000000000, -0.341927780000000 ]- # 15 (H) - [ -0.294421110000000, 0.000000000000000, -0.098130400000000 ] - [ 0.000000000000000, -0.130568380000000, 0.000000000000000 ] - [ -0.098273850000000, 0.000000000000000, -0.341927780000000 ]- # 16 (H) - [ -0.294421110000000, 0.000000000000000, -0.098130400000000 ] - [ 0.000000000000000, -0.130568380000000, 0.000000000000000 ] - [ -0.098273850000000, 0.000000000000000, -0.341927780000000 ]- # 17 (Li) - [ 0.982554640000000, 0.000000000000000, 0.218842140000000 ] - [ 0.000000000000000, 1.066883000000000, 0.000000000000000 ] - [ 0.159573640000000, 0.000000000000000, 1.007126190000000 ]- # 18 (Li) - [ 0.982554640000000, 0.000000000000000, 0.218842140000000 ] - [ 0.000000000000000, 1.066883000000000, 0.000000000000000 ] - [ 0.159573640000000, 0.000000000000000, 1.007126190000000 ]- # 19 (Li) - [ 0.982554640000000, 0.000000000000000, -0.218842140000000 ] - [ 0.000000000000000, 1.066883000000000, 0.000000000000000 ] - [ -0.159573640000000, 0.000000000000000, 1.007126190000000 ]- # 20 (Li) - [ 0.982554640000000, 0.000000000000000, -0.218842140000000 ] - [ 0.000000000000000, 1.066883000000000, 0.000000000000000 ] - [ -0.159573640000000, 0.000000000000000, 1.007126190000000 ]- # 21 (B) - [ -0.026355360000000, 0.000000000000000, -0.109230820000000 ] - [ 0.000000000000000, -0.002167580000000, 0.000000000000000 ] - [ -0.115171900000000, 0.000000000000000, -0.060419090000000 ]- # 22 (B) - [ -0.026355360000000, 0.000000000000000, -0.109230820000000 ] - [ 0.000000000000000, -0.002167580000000, 0.000000000000000 ] - [ -0.115171900000000, 0.000000000000000, -0.060419090000000 ]- # 23 (B) - [ -0.026355360000000, 0.000000000000000, 0.109230820000000 ] - [ 0.000000000000000, -0.002167580000000, 0.000000000000000 ] - [ 0.115171900000000, 0.000000000000000, -0.060419090000000 ]- # 24 (B) - [ -0.026355360000000, 0.000000000000000, 0.109230820000000 ] - [ 0.000000000000000, -0.002167580000000, 0.000000000000000 ] - 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