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_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_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 23:10:01 -376.533733 1.714472 BFGS: 1 23:10:01 -378.897616 1.008114 BFGS: 2 23:10:01 -379.814664 0.494214 BFGS: 3 23:10:02 -380.129923 0.601705 BFGS: 4 23:10:02 -381.199689 1.079434 BFGS: 5 23:10:02 -381.382041 1.081103 BFGS: 6 23:10:03 -381.922753 0.761984 BFGS: 7 23:10:04 -382.419652 0.514766 BFGS: 8 23:10:04 -382.732763 0.472352 BFGS: 9 23:10:05 -382.851238 0.475092 BFGS: 10 23:10:06 -382.969775 0.516628 BFGS: 11 23:10:06 -383.048041 0.532061 BFGS: 12 23:10:07 -383.127784 0.527930 BFGS: 13 23:10:08 -383.198829 0.504876 BFGS: 14 23:10:09 -383.264648 0.474578 BFGS: 15 23:10:11 -383.324124 0.450303 BFGS: 16 23:10:12 -383.377558 0.434314 BFGS: 17 23:10:13 -383.426822 0.422981 BFGS: 18 23:10:14 -383.474415 0.410089 BFGS: 19 23:10:14 -383.521236 0.406097 BFGS: 20 23:10:15 -383.605309 0.415838 BFGS: 21 23:10:15 -384.069367 1.776443 BFGS: 22 23:10:15 -385.221559 2.083754 BFGS: 23 23:10:16 -385.446656 1.330595 BFGS: 24 23:10:16 -386.128444 0.449096 BFGS: 25 23:10:16 -386.326346 0.606791 BFGS: 26 23:10:16 -386.460909 0.676530 BFGS: 27 23:10:16 -386.576659 0.669271 BFGS: 28 23:10:17 -386.681382 0.626720 BFGS: 29 23:10:17 -386.777119 0.568430 BFGS: 30 23:10:17 -386.865049 0.504059 BFGS: 31 23:10:18 -386.946006 0.438424 BFGS: 32 23:10:18 -387.020539 0.373964 BFGS: 33 23:10:18 -387.089021 0.324465 BFGS: 34 23:10:18 -387.151775 0.331376 BFGS: 35 23:10:19 -387.209150 0.337802 BFGS: 36 23:10:19 -387.261567 0.343554 BFGS: 37 23:10:20 -387.309524 0.348505 BFGS: 38 23:10:20 -387.353578 0.352585 BFGS: 39 23:10:21 -387.394306 0.355778 BFGS: 40 23:10:22 -387.432267 0.358104 BFGS: 41 23:10:22 -387.467971 0.359613 BFGS: 42 23:10:22 -387.501858 0.360368 BFGS: 43 23:10:22 -387.534289 0.360440 BFGS: 44 23:10:22 -387.565550 0.359899 BFGS: 45 23:10:23 -387.595855 0.358810 BFGS: 46 23:10:23 -387.625364 0.357234 BFGS: 47 23:10:23 -387.654186 0.355223 BFGS: 48 23:10:23 -387.682396 0.352823 BFGS: 49 23:10:23 -387.710042 0.350074 BFGS: 50 23:10:23 -387.737150 0.347007 BFGS: 51 23:10:24 -387.763733 0.343666 BFGS: 52 23:10:24 -387.789789 0.340067 BFGS: 53 23:10:24 -387.815312 0.336227 BFGS: 54 23:10:25 -387.840297 0.349723 BFGS: 55 23:10:25 -387.864731 0.363093 BFGS: 56 23:10:25 -387.888600 0.375616 BFGS: 57 23:10:25 -387.911893 0.387329 BFGS: 58 23:10:26 -387.934600 0.398268 BFGS: 59 23:10:27 -387.956710 0.408462 BFGS: 60 23:10:27 -387.978219 0.417939 BFGS: 61 23:10:28 -387.999121 0.426720 BFGS: 62 23:10:28 -388.019414 0.434828 BFGS: 63 23:10:28 -388.039099 0.442279 BFGS: 64 23:10:28 -388.058180 0.449087 BFGS: 65 23:10:28 -388.076663 0.455266 BFGS: 66 23:10:29 -388.094556 0.460825 BFGS: 67 23:10:29 -388.111871 0.465770 BFGS: 68 23:10:29 -388.128621 0.470107 BFGS: 69 23:10:29 -388.144823 0.473835 BFGS: 70 23:10:29 -388.160496 0.476954 BFGS: 71 23:10:29 -388.175660 0.479460 BFGS: 72 23:10:30 -388.190339 0.481343 BFGS: 73 23:10:30 -388.204559 0.482592 BFGS: 74 23:10:30 -388.218348 0.483192 BFGS: 75 23:10:30 -388.231737 0.483121 BFGS: 76 23:10:30 -388.244758 0.482355 BFGS: 77 23:10:31 -388.257447 0.480862 BFGS: 78 23:10:31 -388.269840 0.478606 BFGS: 79 23:10:31 -388.281977 0.475540 BFGS: 80 23:10:31 -388.293899 0.471611 BFGS: 81 23:10:32 -388.305649 0.466754 BFGS: 82 23:10:32 -388.317271 0.460894 BFGS: 83 23:10:32 -388.328813 0.453937 BFGS: 84 23:10:32 -388.340321 0.445771 BFGS: 85 23:10:33 -388.351846 0.436257 BFGS: 86 23:10:33 -388.363438 0.425223 BFGS: 87 23:10:33 -388.375151 0.412447 BFGS: 88 23:10:33 -388.387044 0.397635 BFGS: 89 23:10:34 -388.399185 0.380380 BFGS: 90 23:10:34 -388.411660 0.360081 BFGS: 91 23:10:34 -388.424598 0.335762 BFGS: 92 23:10:34 -388.438237 0.305565 BFGS: 93 23:10:35 -388.453157 0.264749 BFGS: 94 23:10:35 -388.467880 0.215859 BFGS: 95 23:10:35 -388.480301 0.194109 BFGS: 96 23:10:35 -388.493429 0.188289 BFGS: 97 23:10:35 -388.503131 0.191545 BFGS: 98 23:10:35 -388.511375 0.197946 BFGS: 99 23:10:36 -388.516641 0.198950 BFGS: 100 23:10:36 -388.525734 0.189888 BFGS: 101 23:10:36 -388.531663 0.177730 BFGS: 102 23:10:36 -388.536638 0.164090 BFGS: 103 23:10:36 -388.541018 0.148754 BFGS: 104 23:10:37 -388.544832 0.131484 BFGS: 105 23:10:37 -388.548063 0.111908 BFGS: 106 23:10:37 -388.550704 0.089311 BFGS: 107 23:10:37 -388.552791 0.061950 BFGS: 108 23:10:37 -388.554298 0.034719 BFGS: 109 23:10:38 -388.555763 0.027240 BFGS: 110 23:10:38 -388.557981 0.018830 BFGS: 111 23:10:38 -388.559127 0.022182 BFGS: 112 23:10:38 -388.559620 0.026619 BFGS: 113 23:10:38 -388.559926 0.028072 BFGS: 114 23:10:38 -388.560350 0.027485 BFGS: 115 23:10:39 -388.560743 0.024257 BFGS: 116 23:10:39 -388.560987 0.020416 BFGS: 117 23:10:39 -388.561108 0.018326 BFGS: 118 23:10:39 -388.561201 0.017581 BFGS: 119 23:10:39 -388.561291 0.017889 BFGS: 120 23:10:40 -388.561368 0.018832 BFGS: 121 23:10:40 -388.561443 0.019761 BFGS: 122 23:10:40 -388.561544 0.020329 BFGS: 123 23:10:40 -388.561692 0.019985 BFGS: 124 23:10:40 -388.561871 0.018220 BFGS: 125 23:10:40 -388.562043 0.015518 BFGS: 126 23:10:40 -388.562204 0.012895 BFGS: 127 23:10:41 -388.562387 0.011473 BFGS: 128 23:10:41 -388.562606 0.011032 BFGS: 129 23:10:41 -388.562829 0.011570 BFGS: 130 23:10:41 -388.563034 0.011745 BFGS: 131 23:10:41 -388.563261 0.012095 BFGS: 132 23:10:41 -388.563582 0.014138 BFGS: 133 23:10:41 -388.564019 0.016618 BFGS: 134 23:10:41 -388.564473 0.017925 BFGS: 135 23:10:41 -388.564808 0.014062 BFGS: 136 23:10:41 -388.565022 0.008563 BFGS: 137 23:10:42 -388.565181 0.007963 BFGS: 138 23:10:42 -388.565312 0.009799 BFGS: 139 23:10:42 -388.565424 0.009908 BFGS: 140 23:10:42 -388.565541 0.008292 BFGS: 141 23:10:42 -388.565673 0.008831 BFGS: 142 23:10:42 -388.565788 0.007818 BFGS: 143 23:10:42 -388.565847 0.005659 BFGS: 144 23:10:42 -388.565867 0.003957 BFGS: 145 23:10:43 -388.565878 0.002720 BFGS: 146 23:10:43 -388.565886 0.001903 BFGS: 147 23:10:43 -388.565891 0.001797 BFGS: 148 23:10:43 -388.565894 0.001245 BFGS: 149 23:10:43 -388.565897 0.001058 BFGS: 150 23:10:43 -388.565899 0.000841 BFGS: 151 23:10:44 -388.565900 0.000543 BFGS: 152 23:10:44 -388.565900 0.000531 BFGS: 153 23:10:44 -388.565900 0.000388 BFGS: 154 23:10:44 -388.565900 0.000381 BFGS: 155 23:10:45 -388.565901 0.000285 BFGS: 156 23:10:45 -388.565901 0.000214 BFGS: 157 23:10:45 -388.565901 0.000167 BFGS: 158 23:10:45 -388.565901 0.000168 BFGS: 159 23:10:45 -388.565901 0.000162 BFGS: 160 23:10:45 -388.565901 0.000110 BFGS: 161 23:10:46 -388.565901 0.000068 BFGS: 162 23:10:46 -388.565901 0.000045 BFGS: 163 23:10:46 -388.565901 0.000027 BFGS: 164 23:10:46 -388.565901 0.000021 BFGS: 165 23:10:46 -388.565901 0.000016 BFGS: 166 23:10:46 -388.565901 0.000019 BFGS: 167 23:10:46 -388.565901 0.000015 BFGS: 168 23:10:46 -388.565901 0.000008 BFGS: 169 23:10:47 -388.565901 0.000006 BFGS: 170 23:10:47 -388.565901 0.000006 BFGS: 171 23:10:47 -388.565901 0.000006 BFGS: 172 23:10:47 -388.565901 0.000006 BFGS: 173 23:10:47 -388.565901 0.000003 BFGS: 174 23:10:47 -388.565901 0.000002 BFGS: 175 23:10:47 -388.565901 0.000001 BFGS: 176 23:10:48 -388.565901 0.000001 BFGS: 177 23:10:48 -388.565901 0.000001 BFGS: 178 23:10:48 -388.565901 0.000001 BFGS: 179 23:10:48 -388.565901 0.000000 BFGS: 180 23:10:48 -388.565901 0.000000 BFGS: 181 23:10:48 -388.565901 0.000000 BFGS: 182 23:10:49 -388.565901 0.000000 BFGS: 183 23:10:49 -388.565901 0.000000 BFGS: 184 23:10:49 -388.565901 0.000000 BFGS: 185 23:10:49 -388.565901 0.000000 BFGS: 186 23:10:49 -388.565901 0.000000 BFGS: 187 23:10:49 -388.565901 0.000000 BFGS: 188 23:10:49 -388.565901 0.000000 BFGS: 189 23:10:50 -388.565901 0.000000 BFGS: 190 23:10:50 -388.565901 0.000000 BFGS: 191 23:10:50 -388.565901 0.000000 BFGS: 192 23:10:50 -388.565901 0.000000 BFGS: 193 23:10:50 -388.565901 0.000000 BFGS: 194 23:10:50 -388.565901 0.000000 BFGS: 195 23:10:50 -388.565901 0.000000 BFGS: 196 23:10:51 -388.565901 0.000000 BFGS: 197 23:10:51 -388.565901 0.000000 BFGS: 198 23:10:51 -388.565901 0.000000 BFGS: 199 23:10:51 -388.565901 0.000000 BFGS: 200 23:10:51 -388.565901 0.000000 BFGS: 201 23:10:52 -388.565901 0.000000 BFGS: 202 23:10:52 -388.565901 0.000000 BFGS: 203 23:10:52 -388.565901 0.000000 BFGS: 204 23:10:52 -388.565901 0.000000 BFGS: 205 23:10:52 -388.565901 0.000000 BFGS: 206 23:10:52 -388.565901 0.000000 BFGS: 207 23:10:53 -388.565901 0.000000 BFGS: 208 23:10:53 -388.565901 0.000000 BFGS: 209 23:10:53 -388.565901 0.000000 BFGS: 210 23:10:53 -388.565901 0.000000 BFGS: 211 23:10:53 -388.565901 0.000000 Minimization converged after 211 steps. Maximum force component: 8.506935352386633e-09 eV/Angstrom Maximum stress component: 5.250974593407852e-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([[13.050773541702407, 1.4924954480626134e-13, -1.0977373399194741e-16], [-6.525386770851331, 11.30230142615202, -2.0115186431459247e-16], [7.214303264289415e-16, 4.0618782943780585e-16, 22.403464632148648]]) forces = [[-2.38963934e-09 -4.49508439e-09 4.59213947e-09] [ 5.08767694e-09 1.78053815e-10 4.59213947e-09] [-2.69803760e-09 4.31703057e-09 4.59213947e-09] [-2.38963934e-09 -4.49508439e-09 4.59213947e-09] [ 5.08767694e-09 1.78053815e-10 4.59213947e-09] [-2.69803760e-09 4.31703057e-09 4.59213947e-09] [-2.38963934e-09 -4.49508439e-09 4.59213947e-09] [ 5.08767694e-09 1.78053815e-10 4.59213947e-09] [-2.69803760e-09 4.31703057e-09 4.59213947e-09] [ 2.38963934e-09 4.49508439e-09 -4.59213947e-09] [-5.08767694e-09 -1.78053815e-10 -4.59213947e-09] [ 2.69803760e-09 -4.31703057e-09 -4.59213947e-09] [ 2.38963934e-09 4.49508439e-09 -4.59213947e-09] [-5.08767694e-09 -1.78053815e-10 -4.59213947e-09] [ 2.69803760e-09 -4.31703057e-09 -4.59213947e-09] [ 2.38963934e-09 4.49508439e-09 -4.59213947e-09] [-5.08767694e-09 -1.78053815e-10 -4.59213947e-09] [ 2.69803760e-09 -4.31703057e-09 -4.59213947e-09] [ 3.49700652e-09 2.33602703e-09 1.04842457e-10] [-3.77156201e-09 1.86048296e-09 1.04842457e-10] [ 2.74555497e-10 -4.19651000e-09 1.04842457e-10] [ 3.49700652e-09 2.33602703e-09 1.04842457e-10] [-3.77156201e-09 1.86048296e-09 1.04842457e-10] [ 2.74555497e-10 -4.19651000e-09 1.04842457e-10] [ 3.49700652e-09 2.33602703e-09 1.04842457e-10] [-3.77156201e-09 1.86048296e-09 1.04842457e-10] [ 2.74555497e-10 -4.19651000e-09 1.04842457e-10] [-3.49700652e-09 -2.33602703e-09 -1.04842457e-10] [ 3.77156201e-09 -1.86048296e-09 -1.04842457e-10] [-2.74555497e-10 4.19651000e-09 -1.04842457e-10] [-3.49700652e-09 -2.33602703e-09 -1.04842457e-10] [ 3.77156201e-09 -1.86048296e-09 -1.04842457e-10] [-2.74555497e-10 4.19651000e-09 -1.04842457e-10] [-3.49700652e-09 -2.33602703e-09 -1.04842457e-10] [ 3.77156201e-09 -1.86048296e-09 -1.04842457e-10] [-2.74555497e-10 4.19651000e-09 -1.04842457e-10] [ 3.99915487e-09 -3.06432645e-09 -1.14065886e-09] [ 6.54207118e-10 4.99553294e-09 -1.14065886e-09] [-4.65336199e-09 -1.93120649e-09 -1.14065886e-09] [ 3.99915487e-09 -3.06432645e-09 -1.14065886e-09] [ 6.54207118e-10 4.99553294e-09 -1.14065886e-09] [-4.65336199e-09 -1.93120649e-09 -1.14065886e-09] [ 3.99915487e-09 -3.06432645e-09 -1.14065886e-09] [ 6.54207118e-10 4.99553294e-09 -1.14065886e-09] [-4.65336199e-09 -1.93120649e-09 -1.14065886e-09] [-3.99915487e-09 3.06432645e-09 1.14065886e-09] [-6.54207118e-10 -4.99553294e-09 1.14065886e-09] [ 4.65336199e-09 1.93120649e-09 1.14065886e-09] [-3.99915487e-09 3.06432645e-09 1.14065886e-09] [-6.54207118e-10 -4.99553294e-09 1.14065886e-09] [ 4.65336199e-09 1.93120649e-09 1.14065886e-09] [-3.99915487e-09 3.06432645e-09 1.14065886e-09] [-6.54207118e-10 -4.99553294e-09 1.14065886e-09] [ 4.65336199e-09 1.93120649e-09 1.14065886e-09] [-2.64540313e-09 1.40080111e-09 -4.13428544e-09] [ 1.09572222e-10 -2.99138687e-09 -4.13428544e-09] [ 2.53583091e-09 1.59058576e-09 -4.13428544e-09] [-2.64540313e-09 1.40080111e-09 -4.13428544e-09] [ 1.09572222e-10 -2.99138687e-09 -4.13428544e-09] [ 2.53583091e-09 1.59058576e-09 -4.13428544e-09] [-2.64540313e-09 1.40080111e-09 -4.13428544e-09] [ 1.09572222e-10 -2.99138687e-09 -4.13428544e-09] [ 2.53583091e-09 1.59058576e-09 -4.13428544e-09] [ 2.64540313e-09 -1.40080111e-09 4.13428544e-09] [-1.09572222e-10 2.99138687e-09 4.13428544e-09] [-2.53583091e-09 -1.59058576e-09 4.13428544e-09] [ 2.64540313e-09 -1.40080111e-09 4.13428544e-09] [-1.09572222e-10 2.99138687e-09 4.13428544e-09] [-2.53583091e-09 -1.59058576e-09 4.13428544e-09] [ 2.64540313e-09 -1.40080111e-09 4.13428544e-09] [-1.09572222e-10 2.99138687e-09 4.13428544e-09] [-2.53583091e-09 -1.59058576e-09 4.13428544e-09] [ 8.96708156e-10 -1.56366539e-09 4.94144793e-10] [ 9.05819875e-10 1.55840474e-09 4.94144793e-10] [-1.80252803e-09 5.26065368e-12 4.94144793e-10] [ 8.96708156e-10 -1.56366539e-09 4.94144793e-10] [ 9.05819875e-10 1.55840474e-09 4.94144793e-10] [-1.80252803e-09 5.26065368e-12 4.94144793e-10] [ 8.96708156e-10 -1.56366539e-09 4.94144793e-10] [ 9.05819875e-10 1.55840474e-09 4.94144793e-10] [-1.80252803e-09 5.26065368e-12 4.94144793e-10] [-8.96708156e-10 1.56366539e-09 -4.94144793e-10] [-9.05819875e-10 -1.55840474e-09 -4.94144793e-10] [ 1.80252803e-09 -5.26065368e-12 -4.94144793e-10] [-8.96708156e-10 1.56366539e-09 -4.94144793e-10] [-9.05819875e-10 -1.55840474e-09 -4.94144793e-10] [ 1.80252803e-09 -5.26065368e-12 -4.94144793e-10] [-8.96708156e-10 1.56366539e-09 -4.94144793e-10] [-9.05819875e-10 -1.55840474e-09 -4.94144793e-10] [ 1.80252803e-09 -5.26065368e-12 -4.94144793e-10] [-1.78736893e-32 3.09581380e-32 -2.45461353e-31] [-8.93684464e-33 1.54790690e-32 2.45461353e-31] [-7.90428028e-48 -4.45035693e-48 -2.45461353e-31] [ 2.73018079e-25 1.53715834e-25 8.47832788e-09] [ 2.73017972e-25 1.53716019e-25 8.47832788e-09] [ 2.73016685e-25 1.53718248e-25 8.47832788e-09] [-2.73017900e-25 -1.53716143e-25 -8.47832788e-09] [-2.73016614e-25 -1.53718372e-25 -8.47832788e-09] [-2.73015970e-25 -1.53718496e-25 -8.47832788e-09] [ 2.73937180e-25 1.54236176e-25 8.50693535e-09] [ 2.73938324e-25 1.54236671e-25 8.50693535e-09] [ 2.73938324e-25 1.54236671e-25 8.50693535e-09] [-2.73939468e-25 -1.54234194e-25 -8.50693535e-09] [-2.73939468e-25 -1.54234194e-25 -8.50693535e-09] [-2.73938360e-25 -1.54236114e-25 -8.50693535e-09] [-6.14367695e-10 -7.18463057e-09 -5.14434903e-09] [ 6.52925644e-09 3.06025726e-09 -5.14434903e-09] [-5.91488875e-09 4.12437332e-09 -5.14434903e-09] [-6.14367695e-10 -7.18463057e-09 -5.14434903e-09] [ 6.52925644e-09 3.06025726e-09 -5.14434903e-09] [-5.91488875e-09 4.12437332e-09 -5.14434903e-09] [-6.14367695e-10 -7.18463057e-09 -5.14434903e-09] [ 6.52925644e-09 3.06025726e-09 -5.14434903e-09] [-5.91488875e-09 4.12437332e-09 -5.14434903e-09] [ 6.14367695e-10 7.18463057e-09 5.14434903e-09] [-6.52925644e-09 -3.06025726e-09 5.14434903e-09] [ 5.91488875e-09 -4.12437332e-09 5.14434903e-09] [ 6.14367695e-10 7.18463057e-09 5.14434903e-09] [-6.52925644e-09 -3.06025726e-09 5.14434903e-09] [ 5.91488875e-09 -4.12437332e-09 5.14434903e-09] [ 6.14367695e-10 7.18463057e-09 5.14434903e-09] [-6.52925644e-09 -3.06025726e-09 5.14434903e-09] [ 5.91488875e-09 -4.12437332e-09 5.14434903e-09] [-4.32388936e-11 7.27513171e-10 2.39063341e-10] [-6.08425441e-10 -4.01202566e-10 2.39063341e-10] [ 6.51664335e-10 -3.26310605e-10 2.39063341e-10] [-4.32388936e-11 7.27513171e-10 2.39063341e-10] [-6.08425441e-10 -4.01202566e-10 2.39063341e-10] [ 6.51664335e-10 -3.26310605e-10 2.39063341e-10] [-4.32388936e-11 7.27513171e-10 2.39063341e-10] [-6.08425441e-10 -4.01202566e-10 2.39063341e-10] [ 6.51664335e-10 -3.26310605e-10 2.39063341e-10] [ 4.32388936e-11 -7.27513171e-10 -2.39063341e-10] [ 6.08425441e-10 4.01202566e-10 -2.39063341e-10] [-6.51664335e-10 3.26310605e-10 -2.39063341e-10] [ 4.32388936e-11 -7.27513171e-10 -2.39063341e-10] [ 6.08425441e-10 4.01202566e-10 -2.39063341e-10] [-6.51664335e-10 3.26310605e-10 -2.39063341e-10] [ 4.32388936e-11 -7.27513171e-10 -2.39063341e-10] [ 6.08425441e-10 4.01202566e-10 -2.39063341e-10] [-6.51664335e-10 3.26310605e-10 -2.39063341e-10] [ 2.88334184e-09 1.53106921e-09 2.02011576e-09] [-2.76761575e-09 1.73151268e-09 2.02011576e-09] [-1.15726088e-10 -3.26258189e-09 2.02011576e-09] [ 2.88334184e-09 1.53106921e-09 2.02011576e-09] [-2.76761575e-09 1.73151268e-09 2.02011576e-09] [-1.15726088e-10 -3.26258189e-09 2.02011576e-09] [ 2.88334184e-09 1.53106921e-09 2.02011576e-09] [-2.76761575e-09 1.73151268e-09 2.02011576e-09] [-1.15726088e-10 -3.26258189e-09 2.02011576e-09] [-2.88334184e-09 -1.53106921e-09 -2.02011576e-09] [ 2.76761575e-09 -1.73151268e-09 -2.02011576e-09] [ 1.15726088e-10 3.26258189e-09 -2.02011576e-09] [-2.88334184e-09 -1.53106921e-09 -2.02011576e-09] [ 2.76761575e-09 -1.73151268e-09 -2.02011576e-09] [ 1.15726088e-10 3.26258189e-09 -2.02011576e-09] [-2.88334184e-09 -1.53106921e-09 -2.02011576e-09] [ 2.76761575e-09 -1.73151268e-09 -2.02011576e-09] [ 1.15726088e-10 3.26258189e-09 -2.02011576e-09]] stress = [-5.25097459e-11 -5.25097459e-11 -3.03483772e-12 3.09757661e-27 2.43243725e-27 2.52621393e-26] energy per atom = -2.4438106977243006 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0