element(s): ['Al', 'Mg'] AFLOW prototype label: A30B23_hR53_148_5f_a2c3f Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.771796', '1.7029179', '0.83908265', '0.57721743', '0.26534258', '0.59074834', '0.6492734', '0.33906271', '0.83454273', '0.63999898', '0.56957562', '0.81768135', '0.71718242', '0.74027573', '0.99083998', '0.58455228', '0.12703057', '0.75590653', '0.83076696', '0.58165668', '0.88712245', '0.40531356', '0.44286504', '0.95184048', '0.15192119', '0.3087187', '0.8821025', '0.92997536'] model name: MEAM_LAMMPS_KimKimLee_2009_AlMg__MO_058537087384_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] representative atom coordinates = [[0.14748529 0.91103977 0.50178811] [0.03546417 0.76999208 0.60453481] [0.01570262 0.88379845 0.7014798 ] [0.81266295 0.78104935 0.77188933] [0.25953227 0.81532816 0.57123469] [0. 0. 0. ] [0. 0. 0.83908265] [0. 0. 0.57721743] [0.780616 0.73757511 0.62469756] [0.63637895 0.56370176 0.51554224] [0.22304317 0.82482969 0.70693219]] spacegroup = 148 cell = [[12.7718, 0, 0], [-6.3859, 11.060703252054, 0], [0, 0, 21.7493]] ========================================= Step Time Energy fmax BFGS: 0 18:20:09 -413.877210 0.2162 BFGS: 1 18:20:09 -413.916500 0.2053 BFGS: 2 18:20:09 -414.253109 0.0760 BFGS: 3 18:20:09 -414.261829 0.0726 BFGS: 4 18:20:09 -414.273834 0.0633 BFGS: 5 18:20:10 -414.289525 0.0635 BFGS: 6 18:20:10 -414.298432 0.0643 BFGS: 7 18:20:10 -414.302221 0.0649 BFGS: 8 18:20:10 -414.305124 0.0651 BFGS: 9 18:20:10 -414.310670 0.0649 BFGS: 10 18:20:10 -414.318268 0.0640 BFGS: 11 18:20:10 -414.324615 0.0623 BFGS: 12 18:20:10 -414.327247 0.0612 BFGS: 13 18:20:10 -414.328376 0.0606 BFGS: 14 18:20:10 -414.329716 0.0600 BFGS: 15 18:20:10 -414.331906 0.0590 BFGS: 16 18:20:10 -414.334255 0.0577 BFGS: 17 18:20:10 -414.335690 0.0568 BFGS: 18 18:20:10 -414.336379 0.0564 BFGS: 19 18:20:10 -414.337105 0.0559 BFGS: 20 18:20:10 -414.338536 0.0546 BFGS: 21 18:20:10 -414.340878 0.0518 BFGS: 22 18:20:11 -414.343452 0.0479 BFGS: 23 18:20:11 -414.345043 0.0451 BFGS: 24 18:20:11 -414.345855 0.0439 BFGS: 25 18:20:11 -414.346740 0.0429 BFGS: 26 18:20:11 -414.348452 0.0409 BFGS: 27 18:20:11 -414.351136 0.0369 BFGS: 28 18:20:11 -414.353870 0.0320 BFGS: 29 18:20:11 -414.355455 0.0286 BFGS: 30 18:20:11 -414.356226 0.0272 BFGS: 31 18:20:11 -414.357011 0.0260 BFGS: 32 18:20:11 -414.358211 0.0237 BFGS: 33 18:20:11 -414.359524 0.0206 BFGS: 34 18:20:11 -414.360427 0.0180 BFGS: 35 18:20:11 -414.360979 0.0166 BFGS: 36 18:20:11 -414.361631 0.0154 BFGS: 37 18:20:11 -414.362765 0.0160 BFGS: 38 18:20:11 -414.364294 0.0182 BFGS: 39 18:20:11 -414.365517 0.0203 BFGS: 40 18:20:11 -414.366078 0.0214 BFGS: 41 18:20:12 -414.366393 0.0217 BFGS: 42 18:20:12 -414.366863 0.0222 BFGS: 43 18:20:12 -414.367651 0.0233 BFGS: 44 18:20:12 -414.368535 0.0248 BFGS: 45 18:20:12 -414.369048 0.0260 BFGS: 46 18:20:12 -414.369221 0.0263 BFGS: 47 18:20:12 -414.369324 0.0264 BFGS: 48 18:20:12 -414.369495 0.0264 BFGS: 49 18:20:12 -414.369716 0.0266 BFGS: 50 18:20:12 -414.369887 0.0267 BFGS: 51 18:20:12 -414.369958 0.0268 BFGS: 52 18:20:12 -414.369998 0.0268 BFGS: 53 18:20:12 -414.370067 0.0268 BFGS: 54 18:20:12 -414.370209 0.0265 BFGS: 55 18:20:12 -414.370451 0.0261 BFGS: 56 18:20:12 -414.370737 0.0254 BFGS: 57 18:20:12 -414.370961 0.0247 BFGS: 58 18:20:13 -414.371136 0.0243 BFGS: 59 18:20:13 -414.371383 0.0238 BFGS: 60 18:20:13 -414.371871 0.0228 BFGS: 61 18:20:13 -414.372644 0.0212 BFGS: 62 18:20:13 -414.373390 0.0196 BFGS: 63 18:20:13 -414.374080 0.0180 BFGS: 64 18:20:13 -414.374634 0.0163 BFGS: 65 18:20:13 -414.374996 0.0154 BFGS: 66 18:20:13 -414.375411 0.0166 BFGS: 67 18:20:13 -414.376161 0.0169 BFGS: 68 18:20:13 -414.376951 0.0152 BFGS: 69 18:20:13 -414.377711 0.0119 BFGS: 70 18:20:13 -414.378325 0.0124 BFGS: 71 18:20:13 -414.378662 0.0105 BFGS: 72 18:20:13 -414.378925 0.0106 BFGS: 73 18:20:13 -414.379386 0.0114 BFGS: 74 18:20:13 -414.379798 0.0092 BFGS: 75 18:20:13 -414.380055 0.0052 BFGS: 76 18:20:13 -414.380134 0.0051 BFGS: 77 18:20:14 -414.380167 0.0043 BFGS: 78 18:20:14 -414.380208 0.0033 BFGS: 79 18:20:14 -414.380258 0.0022 BFGS: 80 18:20:14 -414.380290 0.0019 BFGS: 81 18:20:14 -414.380299 0.0014 BFGS: 82 18:20:14 -414.380302 0.0013 BFGS: 83 18:20:14 -414.380305 0.0015 BFGS: 84 18:20:14 -414.380310 0.0016 BFGS: 85 18:20:14 -414.380316 0.0012 BFGS: 86 18:20:14 -414.380320 0.0007 BFGS: 87 18:20:14 -414.380321 0.0006 BFGS: 88 18:20:14 -414.380322 0.0006 BFGS: 89 18:20:14 -414.380323 0.0005 BFGS: 90 18:20:14 -414.380324 0.0004 BFGS: 91 18:20:14 -414.380324 0.0003 BFGS: 92 18:20:14 -414.380325 0.0002 BFGS: 93 18:20:14 -414.380325 0.0002 BFGS: 94 18:20:14 -414.380325 0.0002 BFGS: 95 18:20:15 -414.380325 0.0001 BFGS: 96 18:20:15 -414.380325 0.0001 BFGS: 97 18:20:15 -414.380325 0.0001 BFGS: 98 18:20:15 -414.380325 0.0001 BFGS: 99 18:20:15 -414.380325 0.0001 BFGS: 100 18:20:15 -414.380325 0.0001 BFGS: 101 18:20:15 -414.380325 0.0001 BFGS: 102 18:20:15 -414.380325 0.0000 BFGS: 103 18:20:15 -414.380325 0.0001 BFGS: 104 18:20:15 -414.380325 0.0001 BFGS: 105 18:20:15 -414.380325 0.0000 BFGS: 106 18:20:15 -414.380325 0.0000 BFGS: 107 18:20:15 -414.380325 0.0000 BFGS: 108 18:20:15 -414.380325 0.0000 BFGS: 109 18:20:15 -414.380325 0.0000 BFGS: 110 18:20:16 -414.380325 0.0000 BFGS: 111 18:20:16 -414.380325 0.0000 BFGS: 112 18:20:16 -414.380325 0.0000 BFGS: 113 18:20:16 -414.380325 0.0000 BFGS: 114 18:20:16 -414.380325 0.0000 BFGS: 115 18:20:16 -414.380325 0.0000 BFGS: 116 18:20:16 -414.380325 0.0000 BFGS: 117 18:20:16 -414.380325 0.0000 BFGS: 118 18:20:16 -414.380325 0.0000 BFGS: 119 18:20:16 -414.380325 0.0000 BFGS: 120 18:20:16 -414.380325 0.0000 BFGS: 121 18:20:16 -414.380325 0.0000 BFGS: 122 18:20:16 -414.380325 0.0000 BFGS: 123 18:20:16 -414.380325 0.0000 BFGS: 124 18:20:16 -414.380325 0.0000 BFGS: 125 18:20:16 -414.380325 0.0000 BFGS: 126 18:20:16 -414.380325 0.0000 BFGS: 127 18:20:17 -414.380325 0.0000 BFGS: 128 18:20:17 -414.380325 0.0000 BFGS: 129 18:20:17 -414.380325 0.0000 BFGS: 130 18:20:17 -414.380325 0.0000 BFGS: 131 18:20:17 -414.380325 0.0000 BFGS: 132 18:20:17 -414.380325 0.0000 BFGS: 133 18:20:17 -414.380325 0.0000 BFGS: 134 18:20:17 -414.380325 0.0000 BFGS: 135 18:20:17 -414.380325 0.0000 BFGS: 136 18:20:17 -414.380325 0.0000 BFGS: 137 18:20:17 -414.380325 0.0000 BFGS: 138 18:20:17 -414.380325 0.0000 BFGS: 139 18:20:17 -414.380325 0.0000 BFGS: 140 18:20:17 -414.380325 0.0000 BFGS: 141 18:20:17 -414.380325 0.0000 BFGS: 142 18:20:17 -414.380325 0.0000 BFGS: 143 18:20:18 -414.380325 0.0000 BFGS: 144 18:20:18 -414.380325 0.0000 BFGS: 145 18:20:18 -414.380325 0.0000 BFGS: 146 18:20:18 -414.380325 0.0000 BFGS: 147 18:20:18 -414.380325 0.0000 BFGS: 148 18:20:18 -414.380325 0.0000 BFGS: 149 18:20:18 -414.380325 0.0000 BFGS: 150 18:20:18 -414.380325 0.0000 BFGS: 151 18:20:18 -414.380325 0.0000 BFGS: 152 18:20:18 -414.380325 0.0000 BFGS: 153 18:20:18 -414.380325 0.0000 BFGS: 154 18:20:18 -414.380325 0.0000 BFGS: 155 18:20:18 -414.380325 0.0000 BFGS: 156 18:20:18 -414.380325 0.0000 BFGS: 157 18:20:18 -414.380325 0.0000 BFGS: 158 18:20:18 -414.380325 0.0000 BFGS: 159 18:20:18 -414.380325 0.0000 BFGS: 160 18:20:19 -414.380325 0.0000 BFGS: 161 18:20:19 -414.380325 0.0000 BFGS: 162 18:20:19 -414.380325 0.0000 BFGS: 163 18:20:19 -414.380325 0.0000 BFGS: 164 18:20:19 -414.380325 0.0000 BFGS: 165 18:20:19 -414.380325 0.0000 BFGS: 166 18:20:19 -414.380325 0.0000 BFGS: 167 18:20:19 -414.380325 0.0000 BFGS: 168 18:20:19 -414.380325 0.0000 BFGS: 169 18:20:19 -414.380325 0.0000 BFGS: 170 18:20:19 -414.380325 0.0000 BFGS: 171 18:20:19 -414.380325 0.0000 BFGS: 172 18:20:19 -414.380325 0.0000 BFGS: 173 18:20:19 -414.380325 0.0000 BFGS: 174 18:20:19 -414.380325 0.0000 BFGS: 175 18:20:19 -414.380325 0.0000 BFGS: 176 18:20:20 -414.380325 0.0000 BFGS: 177 18:20:20 -414.380325 0.0000 BFGS: 178 18:20:20 -414.380325 0.0000 BFGS: 179 18:20:20 -414.380325 0.0000 BFGS: 180 18:20:20 -414.380325 0.0000 BFGS: 181 18:20:20 -414.380325 0.0000 BFGS: 182 18:20:20 -414.380325 0.0000 BFGS: 183 18:20:20 -414.380325 0.0000 BFGS: 184 18:20:20 -414.380325 0.0000 BFGS: 185 18:20:20 -414.380325 0.0000 BFGS: 186 18:20:20 -414.380325 0.0000 BFGS: 187 18:20:20 -414.380325 0.0000 BFGS: 188 18:20:20 -414.380325 0.0000 BFGS: 189 18:20:20 -414.380325 0.0000 BFGS: 190 18:20:20 -414.380325 0.0000 BFGS: 191 18:20:21 -414.380325 0.0000 BFGS: 192 18:20:21 -414.380325 0.0000 BFGS: 193 18:20:21 -414.380325 0.0000 BFGS: 194 18:20:21 -414.380325 0.0000 BFGS: 195 18:20:21 -414.380325 0.0000 BFGS: 196 18:20:21 -414.380325 0.0000 BFGS: 197 18:20:21 -414.380325 0.0000 BFGS: 198 18:20:21 -414.380325 0.0000 BFGS: 199 18:20:21 -414.380325 0.0000 Minimization converged after 199 steps. Maximum force component: 9.399992666398061e-09 eV/Angstrom Maximum stress component: 2.8488254281546496e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[1.48089584e-01 9.08794718e-01 5.00983267e-01] [9.12052824e-02 2.39294867e-01 5.00983267e-01] [7.60705133e-01 8.51910416e-01 5.00983267e-01] [8.14756251e-01 2.42128051e-01 8.34316601e-01] [7.57871949e-01 5.72628200e-01 8.34316601e-01] [4.27371800e-01 1.85243749e-01 8.34316601e-01] [4.81422918e-01 5.75461384e-01 1.67649934e-01] [4.24538616e-01 9.05961533e-01 1.67649934e-01] [9.40384666e-02 5.18577082e-01 1.67649934e-01] [8.51910416e-01 9.12052824e-02 4.99016733e-01] [9.08794718e-01 7.60705133e-01 4.99016733e-01] [2.39294867e-01 1.48089584e-01 4.99016733e-01] [5.18577082e-01 4.24538616e-01 8.32350066e-01] [5.75461384e-01 9.40384666e-02 8.32350066e-01] [9.05961533e-01 4.81422918e-01 8.32350066e-01] [1.85243749e-01 7.57871949e-01 1.65683399e-01] [2.42128051e-01 4.27371800e-01 1.65683399e-01] [5.72628200e-01 8.14756251e-01 1.65683399e-01] [3.48697920e-02 7.72064813e-01 6.04499782e-01] [2.27935187e-01 2.62804979e-01 6.04499782e-01] [7.37195021e-01 9.65130208e-01 6.04499782e-01] [7.01536459e-01 1.05398146e-01 9.37833115e-01] [8.94601854e-01 5.96138313e-01 9.37833115e-01] [4.03861687e-01 2.98463541e-01 9.37833115e-01] [3.68203125e-01 4.38731479e-01 2.71166449e-01] [5.61268521e-01 9.29471646e-01 2.71166449e-01] [7.05283539e-02 6.31796875e-01 2.71166449e-01] [9.65130208e-01 2.27935187e-01 3.95500218e-01] [7.72064813e-01 7.37195021e-01 3.95500218e-01] [2.62804979e-01 3.48697920e-02 3.95500218e-01] [6.31796875e-01 5.61268521e-01 7.28833551e-01] [4.38731479e-01 7.05283539e-02 7.28833551e-01] [9.29471646e-01 3.68203125e-01 7.28833551e-01] [2.98463541e-01 8.94601854e-01 6.21668845e-02] [1.05398146e-01 4.03861687e-01 6.21668845e-02] [5.96138313e-01 7.01536459e-01 6.21668845e-02] [1.97369628e-02 8.84457006e-01 7.03485236e-01] [1.15542994e-01 1.35279957e-01 7.03485236e-01] [8.64720043e-01 9.80263037e-01 7.03485236e-01] [6.86403629e-01 2.17790339e-01 3.68185690e-02] [7.82209661e-01 4.68613290e-01 3.68185690e-02] [5.31386710e-01 3.13596371e-01 3.68185690e-02] [3.53070296e-01 5.51123673e-01 3.70151902e-01] [4.48876327e-01 8.01946624e-01 3.70151902e-01] [1.98053376e-01 6.46929704e-01 3.70151902e-01] [9.80263037e-01 1.15542994e-01 2.96514764e-01] [8.84457006e-01 8.64720043e-01 2.96514764e-01] [1.35279957e-01 1.97369628e-02 2.96514764e-01] [6.46929704e-01 4.48876327e-01 6.29848098e-01] [5.51123673e-01 1.98053376e-01 6.29848098e-01] [8.01946624e-01 3.53070296e-01 6.29848098e-01] [3.13596371e-01 7.82209661e-01 9.63181431e-01] [2.17790339e-01 5.31386710e-01 9.63181431e-01] [4.68613290e-01 6.86403629e-01 9.63181431e-01] [8.12750075e-01 7.81413985e-01 7.72015666e-01] [2.18586015e-01 3.13360894e-02 7.72015666e-01] [9.68663911e-01 1.87249925e-01 7.72015666e-01] [4.79416741e-01 1.14747319e-01 1.05348999e-01] [8.85252681e-01 3.64669423e-01 1.05348999e-01] [6.35330577e-01 5.20583259e-01 1.05348999e-01] [1.46083408e-01 4.48080652e-01 4.38682332e-01] [5.51919348e-01 6.98002756e-01 4.38682332e-01] [3.01997244e-01 8.53916592e-01 4.38682332e-01] [1.87249925e-01 2.18586015e-01 2.27984334e-01] [7.81413985e-01 9.68663911e-01 2.27984334e-01] [3.13360894e-02 8.12750075e-01 2.27984334e-01] [8.53916592e-01 5.51919348e-01 5.61317668e-01] [4.48080652e-01 3.01997244e-01 5.61317668e-01] [6.98002756e-01 1.46083408e-01 5.61317668e-01] [5.20583259e-01 8.85252681e-01 8.94651001e-01] [1.14747319e-01 6.35330577e-01 8.94651001e-01] [3.64669423e-01 4.79416741e-01 8.94651001e-01] [2.57012900e-01 8.10290006e-01 5.72204296e-01] [1.89709994e-01 4.46722894e-01 5.72204296e-01] [5.53277106e-01 7.42987100e-01 5.72204296e-01] [9.23679567e-01 1.43623339e-01 9.05537630e-01] [8.56376661e-01 7.80056227e-01 9.05537630e-01] [2.19943773e-01 7.63204334e-02 9.05537630e-01] [5.90346233e-01 4.76956673e-01 2.38870963e-01] [5.23043327e-01 1.13389561e-01 2.38870963e-01] [8.86610439e-01 4.09653767e-01 2.38870963e-01] [7.42987100e-01 1.89709994e-01 4.27795704e-01] [8.10290006e-01 5.53277106e-01 4.27795704e-01] [4.46722894e-01 2.57012900e-01 4.27795704e-01] [4.09653767e-01 5.23043327e-01 7.61129037e-01] [4.76956673e-01 8.86610439e-01 7.61129037e-01] [1.13389561e-01 5.90346233e-01 7.61129037e-01] [7.63204334e-02 8.56376661e-01 9.44623704e-02] [1.43623339e-01 2.19943773e-01 9.44623704e-02] [7.80056227e-01 9.23679567e-01 9.44623704e-02] [1.20450535e-16 2.40901071e-16 1.22511311e-16] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [6.85597851e-17 2.53822792e-16 8.36369021e-01] [6.66666667e-01 3.33333333e-01 1.69702354e-01] [3.33333333e-01 6.66666667e-01 5.03035687e-01] [7.34071662e-17 3.08279707e-16 1.63630979e-01] [6.66666667e-01 3.33333333e-01 4.96964313e-01] [3.33333333e-01 6.66666667e-01 8.30297646e-01] [9.72843906e-17 2.74850662e-16 5.77540533e-01] [6.66666667e-01 3.33333333e-01 9.10873866e-01] [3.33333333e-01 6.66666667e-01 2.44207200e-01] [4.46825607e-17 2.87251837e-16 4.22459467e-01] [6.66666667e-01 3.33333333e-01 7.55792800e-01] [3.33333333e-01 6.66666667e-01 8.91261337e-02] [7.80962216e-01 7.38910462e-01 6.26095102e-01] [2.61089538e-01 4.20517539e-02 6.26095102e-01] [9.57948246e-01 2.19037784e-01 6.26095102e-01] [4.47628883e-01 7.22437956e-02 9.59428435e-01] [9.27756204e-01 3.75385087e-01 9.59428435e-01] [6.24614913e-01 5.52371117e-01 9.59428435e-01] [1.14295550e-01 4.05577129e-01 2.92761769e-01] [5.94422871e-01 7.08718421e-01 2.92761769e-01] [2.91281579e-01 8.85704450e-01 2.92761769e-01] [2.19037784e-01 2.61089538e-01 3.73904898e-01] [7.38910462e-01 9.57948246e-01 3.73904898e-01] [4.20517539e-02 7.80962216e-01 3.73904898e-01] [8.85704450e-01 5.94422871e-01 7.07238231e-01] [4.05577129e-01 2.91281579e-01 7.07238231e-01] [7.08718421e-01 1.14295550e-01 7.07238231e-01] [5.52371117e-01 9.27756204e-01 4.05715646e-02] [7.22437956e-02 6.24614913e-01 4.05715646e-02] [3.75385087e-01 4.47628883e-01 4.05715646e-02] [6.37766925e-01 5.70491195e-01 5.14624385e-01] [4.29508805e-01 6.72757297e-02 5.14624385e-01] [9.32724270e-01 3.62233075e-01 5.14624385e-01] [3.04433592e-01 9.03824529e-01 8.47957718e-01] [9.61754712e-02 4.00609063e-01 8.47957718e-01] [5.99390937e-01 6.95566408e-01 8.47957718e-01] [9.71100259e-01 2.37157862e-01 1.81291051e-01] [7.62842138e-01 7.33942396e-01 1.81291051e-01] [2.66057604e-01 2.88997415e-02 1.81291051e-01] [3.62233075e-01 4.29508805e-01 4.85375615e-01] [5.70491195e-01 9.32724270e-01 4.85375615e-01] [6.72757297e-02 6.37766925e-01 4.85375615e-01] [2.88997415e-02 7.62842138e-01 8.18708949e-01] [2.37157862e-01 2.66057604e-01 8.18708949e-01] [7.33942396e-01 9.71100259e-01 8.18708949e-01] [6.95566408e-01 9.61754712e-02 1.52042282e-01] [9.03824529e-01 5.99390937e-01 1.52042282e-01] [4.00609063e-01 3.04433592e-01 1.52042282e-01] [2.22013202e-01 8.22248824e-01 7.06986475e-01] [1.77751176e-01 3.99764378e-01 7.06986475e-01] [6.00235622e-01 7.77986798e-01 7.06986475e-01] [8.88679868e-01 1.55582158e-01 4.03198086e-02] [8.44417842e-01 7.33097711e-01 4.03198086e-02] [2.66902289e-01 1.11320132e-01 4.03198086e-02] [5.55346535e-01 4.88915491e-01 3.73653142e-01] [5.11084509e-01 6.64310442e-02 3.73653142e-01] [9.33568956e-01 4.44653465e-01 3.73653142e-01] [7.77986798e-01 1.77751176e-01 2.93013525e-01] [8.22248824e-01 6.00235622e-01 2.93013525e-01] [3.99764378e-01 2.22013202e-01 2.93013525e-01] [4.44653465e-01 5.11084509e-01 6.26346858e-01] [4.88915491e-01 9.33568956e-01 6.26346858e-01] [6.64310442e-02 5.55346535e-01 6.26346858e-01] [1.11320132e-01 8.44417842e-01 9.59680191e-01] [1.55582158e-01 2.66902289e-01 9.59680191e-01] [7.33097711e-01 8.88679868e-01 9.59680191e-01]] cellpar = Cell([[12.84966351068599, -1.028772609290996e-12, 1.0198935436180043e-17], [-6.424831755342099, 11.12813503033655, 2.55938204476073e-17], [9.10808511240983e-16, 9.535450731252531e-16, 21.662692071367953]]) forces = [[-2.76619505e-09 -1.85544174e-09 -1.75315974e-09] [ 2.98995720e-09 -1.46787432e-09 -1.75315974e-09] [-2.23762154e-10 3.32331605e-09 -1.75315974e-09] [-2.76619505e-09 -1.85544174e-09 -1.75315974e-09] [ 2.98995720e-09 -1.46787432e-09 -1.75315974e-09] [-2.23762154e-10 3.32331605e-09 -1.75315974e-09] [-2.76619505e-09 -1.85544174e-09 -1.75315974e-09] [ 2.98995720e-09 -1.46787432e-09 -1.75315974e-09] [-2.23762154e-10 3.32331605e-09 -1.75315974e-09] [ 2.76619505e-09 1.85544174e-09 1.75315974e-09] [-2.98995720e-09 1.46787432e-09 1.75315974e-09] [ 2.23762154e-10 -3.32331605e-09 1.75315974e-09] [ 2.76619505e-09 1.85544174e-09 1.75315974e-09] [-2.98995720e-09 1.46787432e-09 1.75315974e-09] [ 2.23762154e-10 -3.32331605e-09 1.75315974e-09] [ 2.76619505e-09 1.85544174e-09 1.75315974e-09] [-2.98995720e-09 1.46787432e-09 1.75315974e-09] [ 2.23762154e-10 -3.32331605e-09 1.75315974e-09] [-4.21572624e-09 4.55932299e-09 -7.43813756e-09] [-1.84062641e-09 -5.93058751e-09 -7.43813756e-09] [ 6.05635265e-09 1.37126452e-09 -7.43813756e-09] [-4.21572624e-09 4.55932299e-09 -7.43813756e-09] [-1.84062641e-09 -5.93058751e-09 -7.43813756e-09] [ 6.05635265e-09 1.37126452e-09 -7.43813756e-09] [-4.21572624e-09 4.55932299e-09 -7.43813756e-09] [-1.84062641e-09 -5.93058751e-09 -7.43813756e-09] [ 6.05635265e-09 1.37126452e-09 -7.43813756e-09] [ 4.21572624e-09 -4.55932299e-09 7.43813756e-09] [ 1.84062641e-09 5.93058751e-09 7.43813756e-09] [-6.05635265e-09 -1.37126452e-09 7.43813756e-09] [ 4.21572624e-09 -4.55932299e-09 7.43813756e-09] [ 1.84062641e-09 5.93058751e-09 7.43813756e-09] [-6.05635265e-09 -1.37126452e-09 7.43813756e-09] [ 4.21572624e-09 -4.55932299e-09 7.43813756e-09] [ 1.84062641e-09 5.93058751e-09 7.43813756e-09] [-6.05635265e-09 -1.37126452e-09 7.43813756e-09] [ 1.73644908e-10 -2.48864390e-09 -1.63367552e-09] [ 2.06840638e-09 1.39470285e-09 -1.63367552e-09] [-2.24205129e-09 1.09394105e-09 -1.63367552e-09] [ 1.73644908e-10 -2.48864390e-09 -1.63367552e-09] [ 2.06840638e-09 1.39470285e-09 -1.63367552e-09] [-2.24205129e-09 1.09394105e-09 -1.63367552e-09] [ 1.73644908e-10 -2.48864390e-09 -1.63367552e-09] [ 2.06840638e-09 1.39470285e-09 -1.63367552e-09] [-2.24205129e-09 1.09394105e-09 -1.63367552e-09] [-1.73644908e-10 2.48864390e-09 1.63367552e-09] [-2.06840638e-09 -1.39470285e-09 1.63367552e-09] [ 2.24205129e-09 -1.09394105e-09 1.63367552e-09] [-1.73644908e-10 2.48864390e-09 1.63367552e-09] [-2.06840638e-09 -1.39470285e-09 1.63367552e-09] [ 2.24205129e-09 -1.09394105e-09 1.63367552e-09] [-1.73644908e-10 2.48864390e-09 1.63367552e-09] [-2.06840638e-09 -1.39470285e-09 1.63367552e-09] [ 2.24205129e-09 -1.09394105e-09 1.63367552e-09] [-3.87675227e-09 8.48255505e-10 4.72587303e-09] [ 1.20376532e-09 -3.78149371e-09 4.72587303e-09] [ 2.67298695e-09 2.93323820e-09 4.72587303e-09] [-3.87675227e-09 8.48255505e-10 4.72587303e-09] [ 1.20376532e-09 -3.78149371e-09 4.72587303e-09] [ 2.67298695e-09 2.93323820e-09 4.72587303e-09] [-3.87675227e-09 8.48255505e-10 4.72587303e-09] [ 1.20376532e-09 -3.78149371e-09 4.72587303e-09] [ 2.67298695e-09 2.93323820e-09 4.72587303e-09] [ 3.87675227e-09 -8.48255505e-10 -4.72587303e-09] [-1.20376532e-09 3.78149371e-09 -4.72587303e-09] [-2.67298695e-09 -2.93323820e-09 -4.72587303e-09] [ 3.87675227e-09 -8.48255505e-10 -4.72587303e-09] [-1.20376532e-09 3.78149371e-09 -4.72587303e-09] [-2.67298695e-09 -2.93323820e-09 -4.72587303e-09] [ 3.87675227e-09 -8.48255505e-10 -4.72587303e-09] [-1.20376532e-09 3.78149371e-09 -4.72587303e-09] [-2.67298695e-09 -2.93323820e-09 -4.72587303e-09] [-9.03365391e-10 2.07086146e-09 -1.06726374e-09] [-1.34173593e-09 -1.81776811e-09 -1.06726374e-09] [ 2.24510132e-09 -2.53093350e-10 -1.06726374e-09] [-9.03365391e-10 2.07086146e-09 -1.06726374e-09] [-1.34173593e-09 -1.81776811e-09 -1.06726374e-09] [ 2.24510132e-09 -2.53093350e-10 -1.06726374e-09] [-9.03365391e-10 2.07086146e-09 -1.06726374e-09] [-1.34173593e-09 -1.81776811e-09 -1.06726374e-09] [ 2.24510132e-09 -2.53093350e-10 -1.06726374e-09] [ 9.03365391e-10 -2.07086146e-09 1.06726374e-09] [ 1.34173593e-09 1.81776811e-09 1.06726374e-09] [-2.24510132e-09 2.53093350e-10 1.06726374e-09] [ 9.03365391e-10 -2.07086146e-09 1.06726374e-09] [ 1.34173593e-09 1.81776811e-09 1.06726374e-09] [-2.24510132e-09 2.53093350e-10 1.06726374e-09] [ 9.03365391e-10 -2.07086146e-09 1.06726374e-09] [ 1.34173593e-09 1.81776811e-09 1.06726374e-09] [-2.24510132e-09 2.53093350e-10 1.06726374e-09] [ 5.80742547e-31 -3.04810787e-32 -1.33506647e-31] [ 1.75982590e-31 6.09621575e-32 5.93362878e-32] [ 5.63144288e-31 -4.50931125e-44 -1.48340719e-31] [-3.95222892e-25 -4.13767564e-25 -9.39999267e-09] [-3.95222962e-25 -4.13767442e-25 -9.39999267e-09] [-3.95222892e-25 -4.13767564e-25 -9.39999267e-09] [ 3.95223103e-25 4.13767442e-25 9.39999267e-09] [ 3.95223103e-25 4.13767686e-25 9.39999267e-09] [ 3.95223103e-25 4.13767686e-25 9.39999267e-09] [ 7.95319183e-26 8.32637287e-26 1.89158743e-09] [ 7.95319183e-26 8.32637287e-26 1.89158743e-09] [ 7.95319183e-26 8.32637287e-26 1.89158743e-09] [-7.95319078e-26 -8.32639907e-26 -1.89158743e-09] [-7.95322702e-26 -8.32633629e-26 -1.89158743e-09] [-7.95319183e-26 -8.32639725e-26 -1.89158743e-09] [-4.27547521e-09 -2.98792100e-09 3.80731409e-09] [ 4.72535309e-09 -2.20870965e-09 3.80731409e-09] [-4.49877881e-10 5.19663065e-09 3.80731409e-09] [-4.27547521e-09 -2.98792100e-09 3.80731409e-09] [ 4.72535309e-09 -2.20870965e-09 3.80731409e-09] [-4.49877881e-10 5.19663065e-09 3.80731409e-09] [-4.27547521e-09 -2.98792100e-09 3.80731409e-09] [ 4.72535309e-09 -2.20870965e-09 3.80731409e-09] [-4.49877881e-10 5.19663065e-09 3.80731409e-09] [ 4.27547521e-09 2.98792100e-09 -3.80731409e-09] [-4.72535309e-09 2.20870965e-09 -3.80731409e-09] [ 4.49877881e-10 -5.19663065e-09 -3.80731409e-09] [ 4.27547521e-09 2.98792100e-09 -3.80731409e-09] [-4.72535309e-09 2.20870965e-09 -3.80731409e-09] [ 4.49877881e-10 -5.19663065e-09 -3.80731409e-09] [ 4.27547521e-09 2.98792100e-09 -3.80731409e-09] [-4.72535309e-09 2.20870965e-09 -3.80731409e-09] [ 4.49877881e-10 -5.19663065e-09 -3.80731409e-09] [ 7.16668349e-09 -2.28559866e-09 -3.47486769e-10] [-1.60395524e-09 7.34932930e-09 -3.47486769e-10] [-5.56272825e-09 -5.06373064e-09 -3.47486769e-10] [ 7.16668349e-09 -2.28559866e-09 -3.47486769e-10] [-1.60395524e-09 7.34932930e-09 -3.47486769e-10] [-5.56272825e-09 -5.06373064e-09 -3.47486769e-10] [ 7.16668349e-09 -2.28559866e-09 -3.47486769e-10] [-1.60395524e-09 7.34932930e-09 -3.47486769e-10] [-5.56272825e-09 -5.06373064e-09 -3.47486769e-10] [-7.16668349e-09 2.28559866e-09 3.47486769e-10] [ 1.60395524e-09 -7.34932930e-09 3.47486769e-10] [ 5.56272825e-09 5.06373064e-09 3.47486769e-10] [-7.16668349e-09 2.28559866e-09 3.47486769e-10] [ 1.60395524e-09 -7.34932930e-09 3.47486769e-10] [ 5.56272825e-09 5.06373064e-09 3.47486769e-10] [-7.16668349e-09 2.28559866e-09 3.47486769e-10] [ 1.60395524e-09 -7.34932930e-09 3.47486769e-10] [ 5.56272825e-09 5.06373064e-09 3.47486769e-10] [ 3.86506176e-09 -2.35169432e-10 7.78535727e-09] [-1.72886818e-09 3.46482639e-09 7.78535727e-09] [-2.13619358e-09 -3.22965696e-09 7.78535727e-09] [ 3.86506176e-09 -2.35169432e-10 7.78535727e-09] [-1.72886818e-09 3.46482639e-09 7.78535727e-09] [-2.13619358e-09 -3.22965696e-09 7.78535727e-09] [ 3.86506176e-09 -2.35169432e-10 7.78535727e-09] [-1.72886818e-09 3.46482639e-09 7.78535727e-09] [-2.13619358e-09 -3.22965696e-09 7.78535727e-09] [-3.86506176e-09 2.35169432e-10 -7.78535727e-09] [ 1.72886818e-09 -3.46482639e-09 -7.78535727e-09] [ 2.13619358e-09 3.22965696e-09 -7.78535727e-09] [-3.86506176e-09 2.35169432e-10 -7.78535727e-09] [ 1.72886818e-09 -3.46482639e-09 -7.78535727e-09] [ 2.13619358e-09 3.22965696e-09 -7.78535727e-09] [-3.86506176e-09 2.35169432e-10 -7.78535727e-09] [ 1.72886818e-09 -3.46482639e-09 -7.78535727e-09] [ 2.13619358e-09 3.22965696e-09 -7.78535727e-09]] stress = [-1.13328983e-11 -1.13328983e-11 2.84882543e-11 -2.09243726e-26 -6.94012052e-27 2.01568556e-27] energy per atom = -2.606165568389496 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0