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 17:30:35 -376.533733 1.714472 BFGS: 1 17:30:37 -378.897616 1.008114 BFGS: 2 17:30:38 -379.814664 0.494214 BFGS: 3 17:30:39 -380.129923 0.601705 BFGS: 4 17:30:41 -381.199689 1.079434 BFGS: 5 17:30:43 -381.382041 1.081103 BFGS: 6 17:30:46 -381.922753 0.761984 BFGS: 7 17:30:49 -382.419652 0.514766 BFGS: 8 17:30:52 -382.732763 0.472352 BFGS: 9 17:30:53 -382.851238 0.475092 BFGS: 10 17:30:54 -382.969775 0.516628 BFGS: 11 17:30:55 -383.048041 0.532061 BFGS: 12 17:30:57 -383.127784 0.527930 BFGS: 13 17:30:58 -383.198829 0.504876 BFGS: 14 17:31:00 -383.264648 0.474578 BFGS: 15 17:31:02 -383.324124 0.450303 BFGS: 16 17:31:03 -383.377558 0.434314 BFGS: 17 17:31:04 -383.426822 0.422981 BFGS: 18 17:31:07 -383.474415 0.410089 BFGS: 19 17:31:09 -383.521236 0.406097 BFGS: 20 17:31:10 -383.605309 0.415838 BFGS: 21 17:31:13 -384.069368 1.776443 BFGS: 22 17:31:15 -385.221559 2.083754 BFGS: 23 17:31:17 -385.446663 1.330588 BFGS: 24 17:31:18 -386.128439 0.449095 BFGS: 25 17:31:19 -386.326339 0.606802 BFGS: 26 17:31:20 -386.460901 0.676544 BFGS: 27 17:31:22 -386.576650 0.669288 BFGS: 28 17:31:23 -386.681373 0.626739 BFGS: 29 17:31:24 -386.777111 0.568452 BFGS: 30 17:31:26 -386.865042 0.504084 BFGS: 31 17:31:27 -386.945999 0.438450 BFGS: 32 17:31:28 -387.020533 0.373991 BFGS: 33 17:31:29 -387.089015 0.324462 BFGS: 34 17:31:30 -387.151770 0.331373 BFGS: 35 17:31:30 -387.209146 0.337799 BFGS: 36 17:31:31 -387.261563 0.343551 BFGS: 37 17:31:32 -387.309521 0.348502 BFGS: 38 17:31:33 -387.353576 0.352583 BFGS: 39 17:31:34 -387.394304 0.355775 BFGS: 40 17:31:35 -387.432265 0.358102 BFGS: 41 17:31:35 -387.467970 0.359611 BFGS: 42 17:31:36 -387.501857 0.360366 BFGS: 43 17:31:37 -387.534289 0.360438 BFGS: 44 17:31:38 -387.565550 0.359897 BFGS: 45 17:31:38 -387.595856 0.358808 BFGS: 46 17:31:39 -387.625364 0.357232 BFGS: 47 17:31:40 -387.654187 0.355221 BFGS: 48 17:31:41 -387.682398 0.352821 BFGS: 49 17:31:42 -387.710044 0.350072 BFGS: 50 17:31:43 -387.737152 0.347005 BFGS: 51 17:31:44 -387.763735 0.343665 BFGS: 52 17:31:45 -387.789791 0.340066 BFGS: 53 17:31:46 -387.815315 0.336226 BFGS: 54 17:31:47 -387.840300 0.349712 BFGS: 55 17:31:49 -387.864733 0.363083 BFGS: 56 17:31:49 -387.888602 0.375606 BFGS: 57 17:31:50 -387.911896 0.387320 BFGS: 58 17:31:51 -387.934602 0.398260 BFGS: 59 17:31:52 -387.956713 0.408455 BFGS: 60 17:31:54 -387.978222 0.417932 BFGS: 61 17:31:55 -387.999124 0.426714 BFGS: 62 17:31:57 -388.019417 0.434823 BFGS: 63 17:31:59 -388.039102 0.442274 BFGS: 64 17:32:00 -388.058183 0.449083 BFGS: 65 17:32:02 -388.076666 0.455263 BFGS: 66 17:32:03 -388.094559 0.460822 BFGS: 67 17:32:04 -388.111874 0.465768 BFGS: 68 17:32:06 -388.128624 0.470105 BFGS: 69 17:32:07 -388.144826 0.473835 BFGS: 70 17:32:08 -388.160498 0.476955 BFGS: 71 17:32:09 -388.175662 0.479461 BFGS: 72 17:32:10 -388.190341 0.481345 BFGS: 73 17:32:12 -388.204561 0.482595 BFGS: 74 17:32:13 -388.218350 0.483195 BFGS: 75 17:32:14 -388.231738 0.483125 BFGS: 76 17:32:15 -388.244759 0.482359 BFGS: 77 17:32:16 -388.257448 0.480867 BFGS: 78 17:32:17 -388.269841 0.478610 BFGS: 79 17:32:19 -388.281977 0.475545 BFGS: 80 17:32:20 -388.293899 0.471617 BFGS: 81 17:32:21 -388.305649 0.466761 BFGS: 82 17:32:22 -388.317271 0.460901 BFGS: 83 17:32:23 -388.328812 0.453944 BFGS: 84 17:32:23 -388.340320 0.445778 BFGS: 85 17:32:23 -388.351845 0.436264 BFGS: 86 17:32:24 -388.363437 0.425230 BFGS: 87 17:32:24 -388.375150 0.412453 BFGS: 88 17:32:24 -388.387043 0.397640 BFGS: 89 17:32:24 -388.399184 0.380384 BFGS: 90 17:32:25 -388.411659 0.360083 BFGS: 91 17:32:25 -388.424598 0.335761 BFGS: 92 17:32:25 -388.438238 0.305558 BFGS: 93 17:32:26 -388.453160 0.264726 BFGS: 94 17:32:26 -388.467879 0.215866 BFGS: 95 17:32:26 -388.480305 0.194110 BFGS: 96 17:32:27 -388.493428 0.188300 BFGS: 97 17:32:27 -388.503129 0.191564 BFGS: 98 17:32:29 -388.511374 0.197972 BFGS: 99 17:32:30 -388.516639 0.198972 BFGS: 100 17:32:31 -388.525744 0.189889 BFGS: 101 17:32:32 -388.531669 0.177733 BFGS: 102 17:32:33 -388.536643 0.164091 BFGS: 103 17:32:35 -388.541021 0.148751 BFGS: 104 17:32:38 -388.544834 0.131476 BFGS: 105 17:32:39 -388.548065 0.111893 BFGS: 106 17:32:41 -388.550706 0.089286 BFGS: 107 17:32:42 -388.552793 0.061908 BFGS: 108 17:32:43 -388.554298 0.034696 BFGS: 109 17:32:43 -388.555765 0.027233 BFGS: 110 17:32:44 -388.557983 0.018823 BFGS: 111 17:32:45 -388.559128 0.022190 BFGS: 112 17:32:46 -388.559620 0.026622 BFGS: 113 17:32:47 -388.559927 0.028073 BFGS: 114 17:32:48 -388.560350 0.027483 BFGS: 115 17:32:49 -388.560744 0.024253 BFGS: 116 17:32:50 -388.560987 0.020413 BFGS: 117 17:32:50 -388.561108 0.018325 BFGS: 118 17:32:51 -388.561202 0.017580 BFGS: 119 17:32:52 -388.561292 0.017890 BFGS: 120 17:32:53 -388.561368 0.018833 BFGS: 121 17:32:54 -388.561443 0.019762 BFGS: 122 17:32:55 -388.561544 0.020328 BFGS: 123 17:32:56 -388.561692 0.019983 BFGS: 124 17:32:57 -388.561871 0.018217 BFGS: 125 17:32:58 -388.562043 0.015515 BFGS: 126 17:32:59 -388.562204 0.012893 BFGS: 127 17:33:00 -388.562387 0.011476 BFGS: 128 17:33:02 -388.562607 0.011033 BFGS: 129 17:33:03 -388.562829 0.011571 BFGS: 130 17:33:05 -388.563034 0.011746 BFGS: 131 17:33:06 -388.563261 0.012098 BFGS: 132 17:33:07 -388.563582 0.014138 BFGS: 133 17:33:09 -388.564020 0.016621 BFGS: 134 17:33:09 -388.564473 0.017923 BFGS: 135 17:33:10 -388.564809 0.014056 BFGS: 136 17:33:11 -388.565023 0.008558 BFGS: 137 17:33:12 -388.565181 0.007967 BFGS: 138 17:33:13 -388.565312 0.009801 BFGS: 139 17:33:13 -388.565424 0.009908 BFGS: 140 17:33:14 -388.565541 0.008290 BFGS: 141 17:33:15 -388.565673 0.008832 BFGS: 142 17:33:16 -388.565788 0.007817 BFGS: 143 17:33:17 -388.565847 0.005656 BFGS: 144 17:33:18 -388.565867 0.003955 BFGS: 145 17:33:19 -388.565878 0.002718 BFGS: 146 17:33:19 -388.565886 0.001903 BFGS: 147 17:33:20 -388.565891 0.001796 BFGS: 148 17:33:21 -388.565894 0.001245 BFGS: 149 17:33:22 -388.565897 0.001058 BFGS: 150 17:33:22 -388.565899 0.000840 BFGS: 151 17:33:22 -388.565900 0.000543 BFGS: 152 17:33:23 -388.565900 0.000531 BFGS: 153 17:33:23 -388.565900 0.000388 BFGS: 154 17:33:24 -388.565900 0.000381 BFGS: 155 17:33:25 -388.565901 0.000285 BFGS: 156 17:33:26 -388.565901 0.000214 BFGS: 157 17:33:27 -388.565901 0.000167 BFGS: 158 17:33:28 -388.565901 0.000168 BFGS: 159 17:33:28 -388.565901 0.000162 BFGS: 160 17:33:29 -388.565901 0.000110 BFGS: 161 17:33:30 -388.565901 0.000068 BFGS: 162 17:33:30 -388.565901 0.000045 BFGS: 163 17:33:31 -388.565901 0.000027 BFGS: 164 17:33:32 -388.565901 0.000021 BFGS: 165 17:33:32 -388.565901 0.000016 BFGS: 166 17:33:32 -388.565901 0.000019 BFGS: 167 17:33:33 -388.565901 0.000015 BFGS: 168 17:33:33 -388.565901 0.000008 BFGS: 169 17:33:33 -388.565901 0.000006 BFGS: 170 17:33:33 -388.565901 0.000006 BFGS: 171 17:33:33 -388.565901 0.000006 BFGS: 172 17:33:34 -388.565901 0.000006 BFGS: 173 17:33:34 -388.565901 0.000003 BFGS: 174 17:33:34 -388.565901 0.000002 BFGS: 175 17:33:34 -388.565901 0.000001 BFGS: 176 17:33:35 -388.565901 0.000001 BFGS: 177 17:33:35 -388.565901 0.000001 BFGS: 178 17:33:35 -388.565901 0.000001 BFGS: 179 17:33:35 -388.565901 0.000000 BFGS: 180 17:33:35 -388.565901 0.000000 BFGS: 181 17:33:36 -388.565901 0.000000 BFGS: 182 17:33:36 -388.565901 0.000000 BFGS: 183 17:33:36 -388.565901 0.000000 BFGS: 184 17:33:37 -388.565901 0.000000 BFGS: 185 17:33:37 -388.565901 0.000000 BFGS: 186 17:33:38 -388.565901 0.000000 BFGS: 187 17:33:39 -388.565901 0.000000 BFGS: 188 17:33:40 -388.565901 0.000000 BFGS: 189 17:33:41 -388.565901 0.000000 BFGS: 190 17:33:42 -388.565901 0.000000 BFGS: 191 17:33:43 -388.565901 0.000000 BFGS: 192 17:33:44 -388.565901 0.000000 BFGS: 193 17:33:45 -388.565901 0.000000 BFGS: 194 17:33:46 -388.565901 0.000000 BFGS: 195 17:33:46 -388.565901 0.000000 BFGS: 196 17:33:47 -388.565901 0.000000 BFGS: 197 17:33:48 -388.565901 0.000000 BFGS: 198 17:33:49 -388.565901 0.000000 BFGS: 199 17:33:49 -388.565901 0.000000 BFGS: 200 17:33:50 -388.565901 0.000000 BFGS: 201 17:33:51 -388.565901 0.000000 BFGS: 202 17:33:52 -388.565901 0.000000 BFGS: 203 17:33:52 -388.565901 0.000000 BFGS: 204 17:33:53 -388.565901 0.000000 BFGS: 205 17:33:53 -388.565901 0.000000 BFGS: 206 17:33:53 -388.565901 0.000000 BFGS: 207 17:33:53 -388.565901 0.000000 BFGS: 208 17:33:54 -388.565901 0.000000 BFGS: 209 17:33:54 -388.565901 0.000000 BFGS: 210 17:33:55 -388.565901 0.000000 BFGS: 211 17:33:55 -388.565901 0.000000 Minimization converged after 211 steps. Maximum force component: 8.504615445286349e-09 eV/Angstrom Maximum stress component: 5.241819353886211e-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] [1.00000000e+00 2.96801303e-32 1.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [1.00000000e+00 1.00000000e+00 8.13972824e-01] [6.66666667e-01 3.33333333e-01 1.47306157e-01] [3.33333333e-01 6.66666667e-01 4.80639491e-01] [1.00000000e+00 0.00000000e+00 1.86027176e-01] [6.66666667e-01 3.33333333e-01 5.19360509e-01] [3.33333333e-01 6.66666667e-01 8.52693843e-01] [1.00000000e+00 0.00000000e+00 5.78761307e-01] [6.66666667e-01 3.33333333e-01 9.12094640e-01] [3.33333333e-01 6.66666667e-01 2.45427974e-01] [1.00000000e+00 0.00000000e+00 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([[13.050773541702998, -3.4079341740855196e-13, -1.0977373477785335e-16], [-6.525386770851204, 11.302301426152775, -2.0115186584504842e-16], [7.214303251034723e-16, 4.0618782569214794e-16, 22.403464632149955]]) forces = [[-2.38607175e-09 -4.49137826e-09 4.58902517e-09] [ 5.08268355e-09 1.79290383e-10 4.58902517e-09] [-2.69661180e-09 4.31208788e-09 4.58902517e-09] [-2.38607175e-09 -4.49137826e-09 4.58902517e-09] [ 5.08268355e-09 1.79290383e-10 4.58902517e-09] [-2.69661180e-09 4.31208788e-09 4.58902517e-09] [-2.38607175e-09 -4.49137826e-09 4.58902517e-09] [ 5.08268355e-09 1.79290383e-10 4.58902517e-09] [-2.69661180e-09 4.31208788e-09 4.58902517e-09] [ 2.38607175e-09 4.49137826e-09 -4.58902517e-09] [-5.08268355e-09 -1.79290383e-10 -4.58902517e-09] [ 2.69661180e-09 -4.31208788e-09 -4.58902517e-09] [ 2.38607175e-09 4.49137826e-09 -4.58902517e-09] [-5.08268355e-09 -1.79290383e-10 -4.58902517e-09] [ 2.69661180e-09 -4.31208788e-09 -4.58902517e-09] [ 2.38607175e-09 4.49137826e-09 -4.58902517e-09] [-5.08268355e-09 -1.79290383e-10 -4.58902517e-09] [ 2.69661180e-09 -4.31208788e-09 -4.58902517e-09] [ 3.49030658e-09 2.33793548e-09 1.00537253e-10] [-3.76986481e-09 1.85372643e-09 1.00537253e-10] [ 2.79558223e-10 -4.19166191e-09 1.00537253e-10] [ 3.49030658e-09 2.33793548e-09 1.00537253e-10] [-3.76986481e-09 1.85372643e-09 1.00537253e-10] [ 2.79558223e-10 -4.19166191e-09 1.00537253e-10] [ 3.49030658e-09 2.33793548e-09 1.00537253e-10] [-3.76986481e-09 1.85372643e-09 1.00537253e-10] [ 2.79558223e-10 -4.19166191e-09 1.00537253e-10] [-3.49030658e-09 -2.33793548e-09 -1.00537253e-10] [ 3.76986481e-09 -1.85372643e-09 -1.00537253e-10] [-2.79558223e-10 4.19166191e-09 -1.00537253e-10] [-3.49030658e-09 -2.33793548e-09 -1.00537253e-10] [ 3.76986481e-09 -1.85372643e-09 -1.00537253e-10] [-2.79558223e-10 4.19166191e-09 -1.00537253e-10] [-3.49030658e-09 -2.33793548e-09 -1.00537253e-10] [ 3.76986481e-09 -1.85372643e-09 -1.00537253e-10] [-2.79558223e-10 4.19166191e-09 -1.00537253e-10] [ 3.99610800e-09 -3.06271172e-09 -1.13441413e-09] [ 6.54332158e-10 4.99208690e-09 -1.13441413e-09] [-4.65044016e-09 -1.92937518e-09 -1.13441413e-09] [ 3.99610800e-09 -3.06271172e-09 -1.13441413e-09] [ 6.54332158e-10 4.99208690e-09 -1.13441413e-09] [-4.65044016e-09 -1.92937518e-09 -1.13441413e-09] [ 3.99610800e-09 -3.06271172e-09 -1.13441413e-09] [ 6.54332158e-10 4.99208690e-09 -1.13441413e-09] [-4.65044016e-09 -1.92937518e-09 -1.13441413e-09] [-3.99610800e-09 3.06271172e-09 1.13441413e-09] [-6.54332158e-10 -4.99208690e-09 1.13441413e-09] [ 4.65044016e-09 1.92937518e-09 1.13441413e-09] [-3.99610800e-09 3.06271172e-09 1.13441413e-09] [-6.54332158e-10 -4.99208690e-09 1.13441413e-09] [ 4.65044016e-09 1.92937518e-09 1.13441413e-09] [-3.99610800e-09 3.06271172e-09 1.13441413e-09] [-6.54332158e-10 -4.99208690e-09 1.13441413e-09] [ 4.65044016e-09 1.92937518e-09 1.13441413e-09] [-2.64501259e-09 1.39202355e-09 -4.13340966e-09] [ 1.16978535e-10 -2.98665987e-09 -4.13340966e-09] [ 2.52803405e-09 1.59463632e-09 -4.13340966e-09] [-2.64501259e-09 1.39202355e-09 -4.13340966e-09] [ 1.16978535e-10 -2.98665987e-09 -4.13340966e-09] [ 2.52803405e-09 1.59463632e-09 -4.13340966e-09] [-2.64501259e-09 1.39202355e-09 -4.13340966e-09] [ 1.16978535e-10 -2.98665987e-09 -4.13340966e-09] [ 2.52803405e-09 1.59463632e-09 -4.13340966e-09] [ 2.64501259e-09 -1.39202355e-09 4.13340966e-09] [-1.16978535e-10 2.98665987e-09 4.13340966e-09] [-2.52803405e-09 -1.59463632e-09 4.13340966e-09] [ 2.64501259e-09 -1.39202355e-09 4.13340966e-09] [-1.16978535e-10 2.98665987e-09 4.13340966e-09] [-2.52803405e-09 -1.59463632e-09 4.13340966e-09] [ 2.64501259e-09 -1.39202355e-09 4.13340966e-09] [-1.16978535e-10 2.98665987e-09 4.13340966e-09] [-2.52803405e-09 -1.59463632e-09 4.13340966e-09] [ 8.98398090e-10 -1.56222137e-09 4.91791569e-10] [ 9.03724348e-10 1.55914625e-09 4.91791569e-10] [-1.80212244e-09 3.07511679e-12 4.91791569e-10] [ 8.98398090e-10 -1.56222137e-09 4.91791569e-10] [ 9.03724348e-10 1.55914625e-09 4.91791569e-10] [-1.80212244e-09 3.07511679e-12 4.91791569e-10] [ 8.98398090e-10 -1.56222137e-09 4.91791569e-10] [ 9.03724348e-10 1.55914625e-09 4.91791569e-10] [-1.80212244e-09 3.07511679e-12 4.91791569e-10] [-8.98398090e-10 1.56222137e-09 -4.91791569e-10] [-9.03724348e-10 -1.55914625e-09 -4.91791569e-10] [ 1.80212244e-09 -3.07511679e-12 -4.91791569e-10] [-8.98398090e-10 1.56222137e-09 -4.91791569e-10] [-9.03724348e-10 -1.55914625e-09 -4.91791569e-10] [ 1.80212244e-09 -3.07511679e-12 -4.91791569e-10] [-8.98398090e-10 1.56222137e-09 -4.91791569e-10] [-9.03724348e-10 -1.55914625e-09 -4.91791569e-10] [ 1.80212244e-09 -3.07511679e-12 -4.91791569e-10] [ 2.85979029e-31 1.48599062e-30 1.22730676e-31] [ 5.71958057e-31 9.90660415e-31 -6.13653382e-32] [ 3.95214013e-48 2.22517844e-48 1.22730676e-31] [ 2.72983472e-25 1.53687825e-25 8.47693680e-09] [ 2.72984008e-25 1.53687887e-25 8.47693680e-09] [ 2.72983472e-25 1.53687825e-25 8.47693680e-09] [-2.72986260e-25 -1.53683986e-25 -8.47693680e-09] [-2.72985759e-25 -1.53683862e-25 -8.47693680e-09] [-2.72985759e-25 -1.53683862e-25 -8.47693680e-09] [ 2.73856469e-25 1.54195599e-25 8.50461545e-09] [ 2.73861617e-25 1.54197580e-25 8.50461545e-09] [ 2.73861045e-25 1.54197580e-25 8.50461545e-09] [-2.73854181e-25 -1.54195599e-25 -8.50461545e-09] [-2.73854181e-25 -1.54195599e-25 -8.50461545e-09] [-2.73851893e-25 -1.54197580e-25 -8.50461545e-09] [-6.11821969e-10 -7.17940410e-09 -5.14288969e-09] [ 6.52345732e-09 3.05984868e-09 -5.14288969e-09] [-5.91163535e-09 4.11955542e-09 -5.14288969e-09] [-6.11821969e-10 -7.17940410e-09 -5.14288969e-09] [ 6.52345732e-09 3.05984868e-09 -5.14288969e-09] [-5.91163535e-09 4.11955542e-09 -5.14288969e-09] [-6.11821969e-10 -7.17940410e-09 -5.14288969e-09] [ 6.52345732e-09 3.05984868e-09 -5.14288969e-09] [-5.91163535e-09 4.11955542e-09 -5.14288969e-09] [ 6.11821969e-10 7.17940410e-09 5.14288969e-09] [-6.52345732e-09 -3.05984868e-09 5.14288969e-09] [ 5.91163535e-09 -4.11955542e-09 5.14288969e-09] [ 6.11821969e-10 7.17940410e-09 5.14288969e-09] [-6.52345732e-09 -3.05984868e-09 5.14288969e-09] [ 5.91163535e-09 -4.11955542e-09 5.14288969e-09] [ 6.11821969e-10 7.17940410e-09 5.14288969e-09] [-6.52345732e-09 -3.05984868e-09 5.14288969e-09] [ 5.91163535e-09 -4.11955542e-09 5.14288969e-09] [-4.38103809e-11 7.28607981e-10 2.40119739e-10] [-6.09087831e-10 -4.02244894e-10 2.40119739e-10] [ 6.52898212e-10 -3.26363088e-10 2.40119739e-10] [-4.38103809e-11 7.28607981e-10 2.40119739e-10] [-6.09087831e-10 -4.02244894e-10 2.40119739e-10] [ 6.52898212e-10 -3.26363088e-10 2.40119739e-10] [-4.38103809e-11 7.28607981e-10 2.40119739e-10] [-6.09087831e-10 -4.02244894e-10 2.40119739e-10] [ 6.52898212e-10 -3.26363088e-10 2.40119739e-10] [ 4.38103809e-11 -7.28607981e-10 -2.40119739e-10] [ 6.09087831e-10 4.02244894e-10 -2.40119739e-10] [-6.52898212e-10 3.26363088e-10 -2.40119739e-10] [ 4.38103809e-11 -7.28607981e-10 -2.40119739e-10] [ 6.09087831e-10 4.02244894e-10 -2.40119739e-10] [-6.52898212e-10 3.26363088e-10 -2.40119739e-10] [ 4.38103809e-11 -7.28607981e-10 -2.40119739e-10] [ 6.09087831e-10 4.02244894e-10 -2.40119739e-10] [-6.52898212e-10 3.26363088e-10 -2.40119739e-10] [ 2.87846803e-09 1.53059354e-09 2.01917529e-09] [-2.76476691e-09 1.72752967e-09 2.01917529e-09] [-1.13701125e-10 -3.25812321e-09 2.01917529e-09] [ 2.87846803e-09 1.53059354e-09 2.01917529e-09] [-2.76476691e-09 1.72752967e-09 2.01917529e-09] [-1.13701125e-10 -3.25812321e-09 2.01917529e-09] [ 2.87846803e-09 1.53059354e-09 2.01917529e-09] [-2.76476691e-09 1.72752967e-09 2.01917529e-09] [-1.13701125e-10 -3.25812321e-09 2.01917529e-09] [-2.87846803e-09 -1.53059354e-09 -2.01917529e-09] [ 2.76476691e-09 -1.72752967e-09 -2.01917529e-09] [ 1.13701125e-10 3.25812321e-09 -2.01917529e-09] [-2.87846803e-09 -1.53059354e-09 -2.01917529e-09] [ 2.76476691e-09 -1.72752967e-09 -2.01917529e-09] [ 1.13701125e-10 3.25812321e-09 -2.01917529e-09] [-2.87846803e-09 -1.53059354e-09 -2.01917529e-09] [ 2.76476691e-09 -1.72752967e-09 -2.01917529e-09] [ 1.13701125e-10 3.25812321e-09 -2.01917529e-09]] stress = [-5.24181935e-11 -5.24181935e-11 -3.04553508e-12 3.10338395e-27 2.43210289e-27 8.38754255e-27] energy per atom = -2.4438106977243095 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0