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: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== 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 18:09:33 -376.533733 1.7145 BFGS: 1 18:09:33 -378.897616 1.0081 BFGS: 2 18:09:33 -379.814664 0.4942 BFGS: 3 18:09:33 -380.129923 0.6017 BFGS: 4 18:09:33 -381.199689 1.0794 BFGS: 5 18:09:33 -381.382041 1.0811 BFGS: 6 18:09:33 -381.922753 0.7620 BFGS: 7 18:09:33 -382.419652 0.5148 BFGS: 8 18:09:33 -382.732763 0.4724 BFGS: 9 18:09:33 -382.851238 0.4751 BFGS: 10 18:09:34 -382.969775 0.5166 BFGS: 11 18:09:34 -383.048041 0.5321 BFGS: 12 18:09:34 -383.127784 0.5279 BFGS: 13 18:09:34 -383.198829 0.5049 BFGS: 14 18:09:34 -383.264648 0.4746 BFGS: 15 18:09:34 -383.324124 0.4503 BFGS: 16 18:09:34 -383.377558 0.4343 BFGS: 17 18:09:35 -383.426822 0.4230 BFGS: 18 18:09:35 -383.474415 0.4101 BFGS: 19 18:09:35 -383.521236 0.4061 BFGS: 20 18:09:35 -383.605309 0.4158 BFGS: 21 18:09:35 -384.069368 1.7764 BFGS: 22 18:09:35 -385.221559 2.0838 BFGS: 23 18:09:35 -385.446663 1.3306 BFGS: 24 18:09:35 -386.128439 0.4491 BFGS: 25 18:09:35 -386.326339 0.6068 BFGS: 26 18:09:35 -386.460901 0.6765 BFGS: 27 18:09:35 -386.576650 0.6693 BFGS: 28 18:09:36 -386.681373 0.6267 BFGS: 29 18:09:36 -386.777111 0.5685 BFGS: 30 18:09:36 -386.865042 0.5041 BFGS: 31 18:09:36 -386.945999 0.4385 BFGS: 32 18:09:36 -387.020533 0.3740 BFGS: 33 18:09:36 -387.089015 0.3245 BFGS: 34 18:09:36 -387.151770 0.3314 BFGS: 35 18:09:37 -387.209146 0.3378 BFGS: 36 18:09:37 -387.261563 0.3436 BFGS: 37 18:09:37 -387.309521 0.3485 BFGS: 38 18:09:37 -387.353576 0.3526 BFGS: 39 18:09:37 -387.394304 0.3558 BFGS: 40 18:09:37 -387.432265 0.3581 BFGS: 41 18:09:37 -387.467970 0.3596 BFGS: 42 18:09:37 -387.501857 0.3604 BFGS: 43 18:09:37 -387.534289 0.3604 BFGS: 44 18:09:37 -387.565550 0.3599 BFGS: 45 18:09:37 -387.595856 0.3588 BFGS: 46 18:09:38 -387.625364 0.3572 BFGS: 47 18:09:38 -387.654187 0.3552 BFGS: 48 18:09:38 -387.682398 0.3528 BFGS: 49 18:09:38 -387.710044 0.3501 BFGS: 50 18:09:38 -387.737152 0.3470 BFGS: 51 18:09:38 -387.763735 0.3437 BFGS: 52 18:09:38 -387.789791 0.3401 BFGS: 53 18:09:38 -387.815315 0.3362 BFGS: 54 18:09:38 -387.840300 0.3497 BFGS: 55 18:09:39 -387.864733 0.3631 BFGS: 56 18:09:39 -387.888602 0.3756 BFGS: 57 18:09:39 -387.911896 0.3873 BFGS: 58 18:09:39 -387.934602 0.3983 BFGS: 59 18:09:39 -387.956713 0.4085 BFGS: 60 18:09:39 -387.978222 0.4179 BFGS: 61 18:09:39 -387.999124 0.4267 BFGS: 62 18:09:39 -388.019417 0.4348 BFGS: 63 18:09:40 -388.039102 0.4423 BFGS: 64 18:09:40 -388.058183 0.4491 BFGS: 65 18:09:40 -388.076666 0.4553 BFGS: 66 18:09:40 -388.094559 0.4608 BFGS: 67 18:09:40 -388.111874 0.4658 BFGS: 68 18:09:40 -388.128624 0.4701 BFGS: 69 18:09:40 -388.144826 0.4738 BFGS: 70 18:09:40 -388.160498 0.4770 BFGS: 71 18:09:41 -388.175662 0.4795 BFGS: 72 18:09:41 -388.190341 0.4813 BFGS: 73 18:09:41 -388.204561 0.4826 BFGS: 74 18:09:41 -388.218350 0.4832 BFGS: 75 18:09:41 -388.231738 0.4831 BFGS: 76 18:09:41 -388.244759 0.4824 BFGS: 77 18:09:41 -388.257448 0.4809 BFGS: 78 18:09:42 -388.269841 0.4786 BFGS: 79 18:09:42 -388.281977 0.4755 BFGS: 80 18:09:42 -388.293899 0.4716 BFGS: 81 18:09:42 -388.305649 0.4668 BFGS: 82 18:09:42 -388.317271 0.4609 BFGS: 83 18:09:42 -388.328812 0.4539 BFGS: 84 18:09:42 -388.340320 0.4458 BFGS: 85 18:09:42 -388.351845 0.4363 BFGS: 86 18:09:43 -388.363437 0.4252 BFGS: 87 18:09:43 -388.375150 0.4125 BFGS: 88 18:09:43 -388.387043 0.3976 BFGS: 89 18:09:43 -388.399184 0.3804 BFGS: 90 18:09:43 -388.411659 0.3601 BFGS: 91 18:09:43 -388.424598 0.3358 BFGS: 92 18:09:43 -388.438238 0.3056 BFGS: 93 18:09:43 -388.453160 0.2647 BFGS: 94 18:09:43 -388.467879 0.2159 BFGS: 95 18:09:44 -388.480305 0.1941 BFGS: 96 18:09:44 -388.493428 0.1883 BFGS: 97 18:09:44 -388.503129 0.1916 BFGS: 98 18:09:44 -388.511374 0.1980 BFGS: 99 18:09:44 -388.516639 0.1990 BFGS: 100 18:09:44 -388.525744 0.1899 BFGS: 101 18:09:44 -388.531669 0.1777 BFGS: 102 18:09:44 -388.536643 0.1641 BFGS: 103 18:09:44 -388.541021 0.1488 BFGS: 104 18:09:45 -388.544834 0.1315 BFGS: 105 18:09:45 -388.548065 0.1119 BFGS: 106 18:09:45 -388.550706 0.0893 BFGS: 107 18:09:45 -388.552793 0.0619 BFGS: 108 18:09:45 -388.554298 0.0347 BFGS: 109 18:09:45 -388.555765 0.0272 BFGS: 110 18:09:45 -388.557983 0.0188 BFGS: 111 18:09:45 -388.559128 0.0222 BFGS: 112 18:09:45 -388.559620 0.0266 BFGS: 113 18:09:45 -388.559927 0.0281 BFGS: 114 18:09:46 -388.560350 0.0275 BFGS: 115 18:09:46 -388.560744 0.0243 BFGS: 116 18:09:46 -388.560987 0.0204 BFGS: 117 18:09:46 -388.561108 0.0183 BFGS: 118 18:09:46 -388.561202 0.0176 BFGS: 119 18:09:47 -388.561292 0.0179 BFGS: 120 18:09:47 -388.561368 0.0188 BFGS: 121 18:09:47 -388.561443 0.0198 BFGS: 122 18:09:47 -388.561544 0.0203 BFGS: 123 18:09:47 -388.561692 0.0200 BFGS: 124 18:09:47 -388.561871 0.0182 BFGS: 125 18:09:48 -388.562043 0.0155 BFGS: 126 18:09:48 -388.562204 0.0129 BFGS: 127 18:09:48 -388.562387 0.0115 BFGS: 128 18:09:48 -388.562607 0.0110 BFGS: 129 18:09:48 -388.562829 0.0116 BFGS: 130 18:09:48 -388.563034 0.0117 BFGS: 131 18:09:49 -388.563261 0.0121 BFGS: 132 18:09:49 -388.563582 0.0141 BFGS: 133 18:09:49 -388.564020 0.0166 BFGS: 134 18:09:49 -388.564473 0.0179 BFGS: 135 18:09:49 -388.564809 0.0141 BFGS: 136 18:09:49 -388.565023 0.0086 BFGS: 137 18:09:50 -388.565181 0.0080 BFGS: 138 18:09:50 -388.565312 0.0098 BFGS: 139 18:09:50 -388.565424 0.0099 BFGS: 140 18:09:50 -388.565541 0.0083 BFGS: 141 18:09:50 -388.565673 0.0088 BFGS: 142 18:09:50 -388.565788 0.0078 BFGS: 143 18:09:51 -388.565847 0.0057 BFGS: 144 18:09:51 -388.565867 0.0040 BFGS: 145 18:09:51 -388.565878 0.0027 BFGS: 146 18:09:51 -388.565886 0.0019 BFGS: 147 18:09:51 -388.565891 0.0018 BFGS: 148 18:09:51 -388.565894 0.0012 BFGS: 149 18:09:51 -388.565897 0.0011 BFGS: 150 18:09:52 -388.565899 0.0008 BFGS: 151 18:09:52 -388.565900 0.0005 BFGS: 152 18:09:52 -388.565900 0.0005 BFGS: 153 18:09:52 -388.565900 0.0004 BFGS: 154 18:09:52 -388.565900 0.0004 BFGS: 155 18:09:52 -388.565901 0.0003 BFGS: 156 18:09:52 -388.565901 0.0002 BFGS: 157 18:09:53 -388.565901 0.0002 BFGS: 158 18:09:53 -388.565901 0.0002 BFGS: 159 18:09:53 -388.565901 0.0002 BFGS: 160 18:09:53 -388.565901 0.0001 BFGS: 161 18:09:53 -388.565901 0.0001 BFGS: 162 18:09:53 -388.565901 0.0000 BFGS: 163 18:09:54 -388.565901 0.0000 BFGS: 164 18:09:54 -388.565901 0.0000 BFGS: 165 18:09:54 -388.565901 0.0000 BFGS: 166 18:09:54 -388.565901 0.0000 BFGS: 167 18:09:54 -388.565901 0.0000 BFGS: 168 18:09:55 -388.565901 0.0000 BFGS: 169 18:09:55 -388.565901 0.0000 BFGS: 170 18:09:55 -388.565901 0.0000 BFGS: 171 18:09:55 -388.565901 0.0000 BFGS: 172 18:09:55 -388.565901 0.0000 BFGS: 173 18:09:55 -388.565901 0.0000 BFGS: 174 18:09:56 -388.565901 0.0000 BFGS: 175 18:09:56 -388.565901 0.0000 BFGS: 176 18:09:56 -388.565901 0.0000 BFGS: 177 18:09:56 -388.565901 0.0000 BFGS: 178 18:09:56 -388.565901 0.0000 BFGS: 179 18:09:56 -388.565901 0.0000 BFGS: 180 18:09:57 -388.565901 0.0000 BFGS: 181 18:09:57 -388.565901 0.0000 BFGS: 182 18:09:57 -388.565901 0.0000 BFGS: 183 18:09:57 -388.565901 0.0000 BFGS: 184 18:09:57 -388.565901 0.0000 BFGS: 185 18:09:58 -388.565901 0.0000 BFGS: 186 18:09:58 -388.565901 0.0000 BFGS: 187 18:09:58 -388.565901 0.0000 BFGS: 188 18:09:58 -388.565901 0.0000 BFGS: 189 18:09:58 -388.565901 0.0000 BFGS: 190 18:09:58 -388.565901 0.0000 BFGS: 191 18:09:59 -388.565901 0.0000 BFGS: 192 18:09:59 -388.565901 0.0000 BFGS: 193 18:09:59 -388.565901 0.0000 BFGS: 194 18:09:59 -388.565901 0.0000 BFGS: 195 18:09:59 -388.565901 0.0000 BFGS: 196 18:09:59 -388.565901 0.0000 BFGS: 197 18:09:59 -388.565901 0.0000 BFGS: 198 18:09:59 -388.565901 0.0000 BFGS: 199 18:09:59 -388.565901 0.0000 BFGS: 200 18:10:00 -388.565901 0.0000 BFGS: 201 18:10:00 -388.565901 0.0000 BFGS: 202 18:10:00 -388.565901 0.0000 BFGS: 203 18:10:00 -388.565901 0.0000 BFGS: 204 18:10:00 -388.565901 0.0000 BFGS: 205 18:10:00 -388.565901 0.0000 BFGS: 206 18:10:01 -388.565901 0.0000 BFGS: 207 18:10:01 -388.565901 0.0000 BFGS: 208 18:10:01 -388.565901 0.0000 BFGS: 209 18:10:01 -388.565901 0.0000 BFGS: 210 18:10:01 -388.565901 0.0000 BFGS: 211 18:10:01 -388.565901 0.0000 Minimization converged after 211 steps. Maximum force component: 8.5046192909574e-09 eV/Angstrom Maximum stress component: 5.241786561651954e-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 = [[1.49998875e-01 9.11746770e-01 5.00753047e-01] [8.82532296e-02 2.38252104e-01 5.00753047e-01] [7.61747896e-01 8.50001125e-01 5.00753047e-01] [8.16665542e-01 2.45080104e-01 8.34086381e-01] [7.54919896e-01 5.71585438e-01 8.34086381e-01] [4.28414562e-01 1.83334458e-01 8.34086381e-01] [4.83332208e-01 5.78413437e-01 1.67419714e-01] [4.21586563e-01 9.04918771e-01 1.67419714e-01] [9.50812289e-02 5.16667792e-01 1.67419714e-01] [8.50001125e-01 8.82532296e-02 4.99246953e-01] [9.11746770e-01 7.61747896e-01 4.99246953e-01] [2.38252104e-01 1.49998875e-01 4.99246953e-01] [5.16667792e-01 4.21586563e-01 8.32580286e-01] [5.78413437e-01 9.50812289e-02 8.32580286e-01] [9.04918771e-01 4.83332208e-01 8.32580286e-01] [1.83334458e-01 7.54919896e-01 1.65913619e-01] [2.45080104e-01 4.28414562e-01 1.65913619e-01] [5.71585438e-01 8.16665542e-01 1.65913619e-01] [4.17057453e-02 7.76071443e-01 6.00229612e-01] [2.23928557e-01 2.65634303e-01 6.00229612e-01] [7.34365697e-01 9.58294255e-01 6.00229612e-01] [7.08372412e-01 1.09404776e-01 9.33562945e-01] [8.90595224e-01 5.98967636e-01 9.33562945e-01] [4.01032364e-01 2.91627588e-01 9.33562945e-01] [3.75039079e-01 4.42738109e-01 2.66896279e-01] [5.57261891e-01 9.32300969e-01 2.66896279e-01] [6.76990308e-02 6.24960921e-01 2.66896279e-01] [9.58294255e-01 2.23928557e-01 3.99770388e-01] [7.76071443e-01 7.34365697e-01 3.99770388e-01] [2.65634303e-01 4.17057453e-02 3.99770388e-01] [6.24960921e-01 5.57261891e-01 7.33103721e-01] [4.42738109e-01 6.76990308e-02 7.33103721e-01] [9.32300969e-01 3.75039079e-01 7.33103721e-01] [2.91627588e-01 8.90595224e-01 6.64370545e-02] [1.09404776e-01 4.01032364e-01 6.64370545e-02] [5.98967636e-01 7.08372412e-01 6.64370545e-02] [1.86421610e-02 8.82998279e-01 7.00382854e-01] [1.17001721e-01 1.35643882e-01 7.00382854e-01] [8.64356118e-01 9.81357839e-01 7.00382854e-01] [6.85308828e-01 2.16331612e-01 3.37161878e-02] [7.83668388e-01 4.68977215e-01 3.37161878e-02] [5.31022785e-01 3.14691172e-01 3.37161878e-02] [3.51975494e-01 5.49664946e-01 3.67049521e-01] [4.50335054e-01 8.02310549e-01 3.67049521e-01] [1.97689451e-01 6.48024506e-01 3.67049521e-01] [9.81357839e-01 1.17001721e-01 2.99617146e-01] [8.82998279e-01 8.64356118e-01 2.99617146e-01] [1.35643882e-01 1.86421610e-02 2.99617146e-01] [6.48024506e-01 4.50335054e-01 6.32950479e-01] [5.49664946e-01 1.97689451e-01 6.32950479e-01] [8.02310549e-01 3.51975494e-01 6.32950479e-01] [3.14691172e-01 7.83668388e-01 9.66283812e-01] [2.16331612e-01 5.31022785e-01 9.66283812e-01] [4.68977215e-01 6.85308828e-01 9.66283812e-01] [8.12096693e-01 7.80158523e-01 7.69872592e-01] [2.19841477e-01 3.19381702e-02 7.69872592e-01] [9.68061830e-01 1.87903307e-01 7.69872592e-01] [4.78763360e-01 1.13491856e-01 1.03205926e-01] [8.86508144e-01 3.65271504e-01 1.03205926e-01] [6.34728496e-01 5.21236640e-01 1.03205926e-01] [1.45430026e-01 4.46825190e-01 4.36539259e-01] [5.53174810e-01 6.98604837e-01 4.36539259e-01] [3.01395163e-01 8.54569974e-01 4.36539259e-01] [1.87903307e-01 2.19841477e-01 2.30127408e-01] [7.80158523e-01 9.68061830e-01 2.30127408e-01] [3.19381702e-02 8.12096693e-01 2.30127408e-01] [8.54569974e-01 5.53174810e-01 5.63460741e-01] [4.46825190e-01 3.01395163e-01 5.63460741e-01] [6.98604837e-01 1.45430026e-01 5.63460741e-01] [5.21236640e-01 8.86508144e-01 8.96794074e-01] [1.13491856e-01 6.34728496e-01 8.96794074e-01] [3.65271504e-01 4.78763360e-01 8.96794074e-01] [2.70386025e-01 8.08169791e-01 5.68523193e-01] [1.91830209e-01 4.62216233e-01 5.68523193e-01] [5.37783767e-01 7.29613975e-01 5.68523193e-01] [9.37052691e-01 1.41503125e-01 9.01856526e-01] [8.58496875e-01 7.95549567e-01 9.01856526e-01] [2.04450433e-01 6.29473088e-02 9.01856526e-01] [6.03719358e-01 4.74836458e-01 2.35189860e-01] [5.25163542e-01 1.28882900e-01 2.35189860e-01] [8.71117100e-01 3.96280642e-01 2.35189860e-01] [7.29613975e-01 1.91830209e-01 4.31476807e-01] [8.08169791e-01 5.37783767e-01 4.31476807e-01] [4.62216233e-01 2.70386025e-01 4.31476807e-01] [3.96280642e-01 5.25163542e-01 7.64810140e-01] [4.74836458e-01 8.71117100e-01 7.64810140e-01] [1.28882900e-01 6.03719358e-01 7.64810140e-01] [6.29473088e-02 8.58496875e-01 9.81434736e-02] [1.41503125e-01 2.04450433e-01 9.81434736e-02] [7.95549567e-01 9.37052691e-01 9.81434736e-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 8.13972824e-01] [6.66666667e-01 3.33333333e-01 1.47306157e-01] [3.33333333e-01 6.66666667e-01 4.80639491e-01] [7.34071662e-17 3.08279707e-16 1.86027176e-01] [6.66666667e-01 3.33333333e-01 5.19360509e-01] [3.33333333e-01 6.66666667e-01 8.52693843e-01] [9.72843906e-17 2.74850662e-16 5.78761307e-01] [6.66666667e-01 3.33333333e-01 9.12094640e-01] [3.33333333e-01 6.66666667e-01 2.45427974e-01] [4.46825607e-17 2.87251837e-16 4.21238693e-01] [6.66666667e-01 3.33333333e-01 7.54572026e-01] [3.33333333e-01 6.66666667e-01 8.79053597e-02] [7.80935366e-01 7.38778381e-01 6.26285404e-01] [2.61221619e-01 4.21569853e-02 6.26285404e-01] [9.57843015e-01 2.19064634e-01 6.26285404e-01] [4.47602033e-01 7.21117144e-02 9.59618737e-01] [9.27888286e-01 3.75490319e-01 9.59618737e-01] [6.24509681e-01 5.52397967e-01 9.59618737e-01] [1.14268700e-01 4.05445048e-01 2.92952070e-01] [5.94554952e-01 7.08823652e-01 2.92952070e-01] [2.91176348e-01 8.85731300e-01 2.92952070e-01] [2.19064634e-01 2.61221619e-01 3.73714596e-01] [7.38778381e-01 9.57843015e-01 3.73714596e-01] [4.21569853e-02 7.80935366e-01 3.73714596e-01] [8.85731300e-01 5.94554952e-01 7.07047930e-01] [4.05445048e-01 2.91176348e-01 7.07047930e-01] [7.08823652e-01 1.14268700e-01 7.07047930e-01] [5.52397967e-01 9.27888286e-01 4.03812629e-02] [7.21117144e-02 6.24509681e-01 4.03812629e-02] [3.75490319e-01 4.47602033e-01 4.03812629e-02] [6.44156139e-01 5.78855704e-01 5.10657502e-01] [4.21144296e-01 6.53004359e-02 5.10657502e-01] [9.34699564e-01 3.55843861e-01 5.10657502e-01] [3.10822806e-01 9.12189037e-01 8.43990835e-01] [8.78109631e-02 3.98633769e-01 8.43990835e-01] [6.01366231e-01 6.89177194e-01 8.43990835e-01] [9.77489473e-01 2.45522370e-01 1.77324168e-01] [7.54477630e-01 7.31967103e-01 1.77324168e-01] [2.68032897e-01 2.25105272e-02 1.77324168e-01] [3.55843861e-01 4.21144296e-01 4.89342498e-01] [5.78855704e-01 9.34699564e-01 4.89342498e-01] [6.53004359e-02 6.44156139e-01 4.89342498e-01] [2.25105272e-02 7.54477630e-01 8.22675832e-01] [2.45522370e-01 2.68032897e-01 8.22675832e-01] [7.31967103e-01 9.77489473e-01 8.22675832e-01] [6.89177194e-01 8.78109631e-02 1.56009165e-01] [9.12189037e-01 6.01366231e-01 1.56009165e-01] [3.98633769e-01 3.10822806e-01 1.56009165e-01] [2.29693354e-01 8.28353814e-01 7.04407612e-01] [1.71646186e-01 4.01339540e-01 7.04407612e-01] [5.98660460e-01 7.70306646e-01 7.04407612e-01] [8.96360021e-01 1.61687147e-01 3.77409453e-02] [8.38312853e-01 7.34672874e-01 3.77409453e-02] [2.65327126e-01 1.03639979e-01 3.77409453e-02] [5.63026688e-01 4.95020481e-01 3.71074279e-01] [5.04979519e-01 6.80062070e-02 3.71074279e-01] [9.31993793e-01 4.36973312e-01 3.71074279e-01] [7.70306646e-01 1.71646186e-01 2.95592388e-01] [8.28353814e-01 5.98660460e-01 2.95592388e-01] [4.01339540e-01 2.29693354e-01 2.95592388e-01] [4.36973312e-01 5.04979519e-01 6.28925721e-01] [4.95020481e-01 9.31993793e-01 6.28925721e-01] [6.80062070e-02 5.63026688e-01 6.28925721e-01] [1.03639979e-01 8.38312853e-01 9.62259055e-01] [1.61687147e-01 2.65327126e-01 9.62259055e-01] [7.34672874e-01 8.96360021e-01 9.62259055e-01]] cellpar = Cell([[13.050773541702924, -6.180554551571913e-13, -1.0977373477781438e-16], [-6.5253867708509254, 11.302301426152848, -2.0115186584500286e-16], [7.214303251035161e-16, 4.061878256922818e-16, 22.403464632149962]]) forces = [[-2.38605774e-09 -4.49137749e-09 4.58900615e-09] [ 5.08267587e-09 1.79302126e-10 4.58900615e-09] [-2.69661813e-09 4.31207536e-09 4.58900615e-09] [-2.38605774e-09 -4.49137749e-09 4.58900615e-09] [ 5.08267587e-09 1.79302126e-10 4.58900615e-09] [-2.69661813e-09 4.31207536e-09 4.58900615e-09] [-2.38605774e-09 -4.49137749e-09 4.58900615e-09] [ 5.08267587e-09 1.79302126e-10 4.58900615e-09] [-2.69661813e-09 4.31207536e-09 4.58900615e-09] [ 2.38605774e-09 4.49137749e-09 -4.58900615e-09] [-5.08267587e-09 -1.79302126e-10 -4.58900615e-09] [ 2.69661813e-09 -4.31207536e-09 -4.58900615e-09] [ 2.38605774e-09 4.49137749e-09 -4.58900615e-09] [-5.08267587e-09 -1.79302126e-10 -4.58900615e-09] [ 2.69661813e-09 -4.31207536e-09 -4.58900615e-09] [ 2.38605774e-09 4.49137749e-09 -4.58900615e-09] [-5.08267587e-09 -1.79302126e-10 -4.58900615e-09] [ 2.69661813e-09 -4.31207536e-09 -4.58900615e-09] [ 3.49030772e-09 2.33793194e-09 1.00561947e-10] [-3.76986231e-09 1.85372918e-09 1.00561947e-10] [ 2.79554593e-10 -4.19166112e-09 1.00561947e-10] [ 3.49030772e-09 2.33793194e-09 1.00561947e-10] [-3.76986231e-09 1.85372918e-09 1.00561947e-10] [ 2.79554593e-10 -4.19166112e-09 1.00561947e-10] [ 3.49030772e-09 2.33793194e-09 1.00561947e-10] [-3.76986231e-09 1.85372918e-09 1.00561947e-10] [ 2.79554593e-10 -4.19166112e-09 1.00561947e-10] [-3.49030772e-09 -2.33793194e-09 -1.00561947e-10] [ 3.76986231e-09 -1.85372918e-09 -1.00561947e-10] [-2.79554593e-10 4.19166112e-09 -1.00561947e-10] [-3.49030772e-09 -2.33793194e-09 -1.00561947e-10] [ 3.76986231e-09 -1.85372918e-09 -1.00561947e-10] [-2.79554593e-10 4.19166112e-09 -1.00561947e-10] [-3.49030772e-09 -2.33793194e-09 -1.00561947e-10] [ 3.76986231e-09 -1.85372918e-09 -1.00561947e-10] [-2.79554593e-10 4.19166112e-09 -1.00561947e-10] [ 3.99610348e-09 -3.06271219e-09 -1.13443108e-09] [ 6.54334819e-10 4.99208322e-09 -1.13443108e-09] [-4.65043830e-09 -1.92937103e-09 -1.13443108e-09] [ 3.99610348e-09 -3.06271219e-09 -1.13443108e-09] [ 6.54334819e-10 4.99208322e-09 -1.13443108e-09] [-4.65043830e-09 -1.92937103e-09 -1.13443108e-09] [ 3.99610348e-09 -3.06271219e-09 -1.13443108e-09] [ 6.54334819e-10 4.99208322e-09 -1.13443108e-09] [-4.65043830e-09 -1.92937103e-09 -1.13443108e-09] [-3.99610348e-09 3.06271219e-09 1.13443108e-09] [-6.54334819e-10 -4.99208322e-09 1.13443108e-09] [ 4.65043830e-09 1.92937103e-09 1.13443108e-09] [-3.99610348e-09 3.06271219e-09 1.13443108e-09] [-6.54334819e-10 -4.99208322e-09 1.13443108e-09] [ 4.65043830e-09 1.92937103e-09 1.13443108e-09] [-3.99610348e-09 3.06271219e-09 1.13443108e-09] [-6.54334819e-10 -4.99208322e-09 1.13443108e-09] [ 4.65043830e-09 1.92937103e-09 1.13443108e-09] [-2.64501658e-09 1.39202358e-09 -4.13340697e-09] [ 1.16980511e-10 -2.98666334e-09 -4.13340697e-09] [ 2.52803607e-09 1.59463977e-09 -4.13340697e-09] [-2.64501658e-09 1.39202358e-09 -4.13340697e-09] [ 1.16980511e-10 -2.98666334e-09 -4.13340697e-09] [ 2.52803607e-09 1.59463977e-09 -4.13340697e-09] [-2.64501658e-09 1.39202358e-09 -4.13340697e-09] [ 1.16980511e-10 -2.98666334e-09 -4.13340697e-09] [ 2.52803607e-09 1.59463977e-09 -4.13340697e-09] [ 2.64501658e-09 -1.39202358e-09 4.13340697e-09] [-1.16980511e-10 2.98666334e-09 4.13340697e-09] [-2.52803607e-09 -1.59463977e-09 4.13340697e-09] [ 2.64501658e-09 -1.39202358e-09 4.13340697e-09] [-1.16980511e-10 2.98666334e-09 4.13340697e-09] [-2.52803607e-09 -1.59463977e-09 4.13340697e-09] [ 2.64501658e-09 -1.39202358e-09 4.13340697e-09] [-1.16980511e-10 2.98666334e-09 4.13340697e-09] [-2.52803607e-09 -1.59463977e-09 4.13340697e-09] [ 8.98397522e-10 -1.56222822e-09 4.91788152e-10] [ 9.03730567e-10 1.55914919e-09 4.91788152e-10] [-1.80212809e-09 3.07903523e-12 4.91788152e-10] [ 8.98397522e-10 -1.56222822e-09 4.91788152e-10] [ 9.03730567e-10 1.55914919e-09 4.91788152e-10] [-1.80212809e-09 3.07903523e-12 4.91788152e-10] [ 8.98397522e-10 -1.56222822e-09 4.91788152e-10] [ 9.03730567e-10 1.55914919e-09 4.91788152e-10] [-1.80212809e-09 3.07903523e-12 4.91788152e-10] [-8.98397522e-10 1.56222822e-09 -4.91788152e-10] [-9.03730567e-10 -1.55914919e-09 -4.91788152e-10] [ 1.80212809e-09 -3.07903523e-12 -4.91788152e-10] [-8.98397522e-10 1.56222822e-09 -4.91788152e-10] [-9.03730567e-10 -1.55914919e-09 -4.91788152e-10] [ 1.80212809e-09 -3.07903523e-12 -4.91788152e-10] [-8.98397522e-10 1.56222822e-09 -4.91788152e-10] [-9.03730567e-10 -1.55914919e-09 -4.91788152e-10] [ 1.80212809e-09 -3.07903523e-12 -4.91788152e-10] [ 2.28783223e-30 -3.96264166e-30 7.05248191e-47] [ 1.14391611e-30 -1.98132083e-30 3.52624096e-47] [ 4.57566446e-30 -7.92528332e-30 1.41049638e-46] [ 2.72967724e-25 1.53699195e-25 8.47696286e-09] [ 2.72967724e-25 1.53701176e-25 8.47696286e-09] [ 2.72968296e-25 1.53700185e-25 8.47696286e-09] [-2.72951137e-25 -1.53698204e-25 -8.47696286e-09] [-2.72950565e-25 -1.53699195e-25 -8.47696286e-09] [-2.72949993e-25 -1.53700185e-25 -8.47696286e-09] [ 2.73874896e-25 1.54193687e-25 8.50461929e-09] [ 2.73873752e-25 1.54195669e-25 8.50461929e-09] [ 2.73872608e-25 1.54193687e-25 8.50461929e-09] [-2.73855449e-25 -1.54195669e-25 -8.50461929e-09] [-2.73854305e-25 -1.54193687e-25 -8.50461929e-09] [-2.73854305e-25 -1.54193687e-25 -8.50461929e-09] [-6.11829768e-10 -7.17939040e-09 -5.14286805e-09] [ 6.52344935e-09 3.05983508e-09 -5.14286805e-09] [-5.91161959e-09 4.11955532e-09 -5.14286805e-09] [-6.11829768e-10 -7.17939040e-09 -5.14286805e-09] [ 6.52344935e-09 3.05983508e-09 -5.14286805e-09] [-5.91161959e-09 4.11955532e-09 -5.14286805e-09] [-6.11829768e-10 -7.17939040e-09 -5.14286805e-09] [ 6.52344935e-09 3.05983508e-09 -5.14286805e-09] [-5.91161959e-09 4.11955532e-09 -5.14286805e-09] [ 6.11829768e-10 7.17939040e-09 5.14286805e-09] [-6.52344935e-09 -3.05983508e-09 5.14286805e-09] [ 5.91161959e-09 -4.11955532e-09 5.14286805e-09] [ 6.11829768e-10 7.17939040e-09 5.14286805e-09] [-6.52344935e-09 -3.05983508e-09 5.14286805e-09] [ 5.91161959e-09 -4.11955532e-09 5.14286805e-09] [ 6.11829768e-10 7.17939040e-09 5.14286805e-09] [-6.52344935e-09 -3.05983508e-09 5.14286805e-09] [ 5.91161959e-09 -4.11955532e-09 5.14286805e-09] [-4.38093451e-11 7.28607551e-10 2.40114479e-10] [-6.09087976e-10 -4.02243781e-10 2.40114479e-10] [ 6.52897321e-10 -3.26363770e-10 2.40114479e-10] [-4.38093451e-11 7.28607551e-10 2.40114479e-10] [-6.09087976e-10 -4.02243781e-10 2.40114479e-10] [ 6.52897321e-10 -3.26363770e-10 2.40114479e-10] [-4.38093451e-11 7.28607551e-10 2.40114479e-10] [-6.09087976e-10 -4.02243781e-10 2.40114479e-10] [ 6.52897321e-10 -3.26363770e-10 2.40114479e-10] [ 4.38093451e-11 -7.28607551e-10 -2.40114479e-10] [ 6.09087976e-10 4.02243781e-10 -2.40114479e-10] [-6.52897321e-10 3.26363770e-10 -2.40114479e-10] [ 4.38093451e-11 -7.28607551e-10 -2.40114479e-10] [ 6.09087976e-10 4.02243781e-10 -2.40114479e-10] [-6.52897321e-10 3.26363770e-10 -2.40114479e-10] [ 4.38093451e-11 -7.28607551e-10 -2.40114479e-10] [ 6.09087976e-10 4.02243781e-10 -2.40114479e-10] [-6.52897321e-10 3.26363770e-10 -2.40114479e-10] [ 2.87846050e-09 1.53060076e-09 2.01916494e-09] [-2.76476939e-09 1.72751954e-09 2.01916494e-09] [-1.13691112e-10 -3.25812030e-09 2.01916494e-09] [ 2.87846050e-09 1.53060076e-09 2.01916494e-09] [-2.76476939e-09 1.72751954e-09 2.01916494e-09] [-1.13691112e-10 -3.25812030e-09 2.01916494e-09] [ 2.87846050e-09 1.53060076e-09 2.01916494e-09] [-2.76476939e-09 1.72751954e-09 2.01916494e-09] [-1.13691112e-10 -3.25812030e-09 2.01916494e-09] [-2.87846050e-09 -1.53060076e-09 -2.01916494e-09] [ 2.76476939e-09 -1.72751954e-09 -2.01916494e-09] [ 1.13691112e-10 3.25812030e-09 -2.01916494e-09] [-2.87846050e-09 -1.53060076e-09 -2.01916494e-09] [ 2.76476939e-09 -1.72751954e-09 -2.01916494e-09] [ 1.13691112e-10 3.25812030e-09 -2.01916494e-09] [-2.87846050e-09 -1.53060076e-09 -2.01916494e-09] [ 2.76476939e-09 -1.72751954e-09 -2.01916494e-09] [ 1.13691112e-10 3.25812030e-09 -2.01916494e-09]] stress = [-5.24178656e-11 -5.24178656e-11 -3.04528850e-12 3.10327014e-27 2.43203209e-27 -1.26000992e-26] energy per atom = -2.4438106977243086 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0