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 17:30:59 -376.533733 1.714472 BFGS: 1 17:31:00 -378.897616 1.008114 BFGS: 2 17:31:01 -379.814664 0.494214 BFGS: 3 17:31:02 -380.129923 0.601705 BFGS: 4 17:31:04 -381.199689 1.079434 BFGS: 5 17:31:06 -381.382041 1.081103 BFGS: 6 17:31:08 -381.922753 0.761984 BFGS: 7 17:31:08 -382.419652 0.514766 BFGS: 8 17:31:09 -382.732763 0.472352 BFGS: 9 17:31:09 -382.851238 0.475092 BFGS: 10 17:31:10 -382.969775 0.516628 BFGS: 11 17:31:12 -383.048041 0.532061 BFGS: 12 17:31:13 -383.127784 0.527930 BFGS: 13 17:31:15 -383.198829 0.504876 BFGS: 14 17:31:15 -383.264648 0.474578 BFGS: 15 17:31:16 -383.324124 0.450303 BFGS: 16 17:31:16 -383.377558 0.434314 BFGS: 17 17:31:17 -383.426822 0.422981 BFGS: 18 17:31:18 -383.474415 0.410089 BFGS: 19 17:31:18 -383.521236 0.406097 BFGS: 20 17:31:19 -383.605309 0.415838 BFGS: 21 17:31:19 -384.069367 1.776443 BFGS: 22 17:31:20 -385.221559 2.083754 BFGS: 23 17:31:21 -385.446656 1.330595 BFGS: 24 17:31:22 -386.128444 0.449096 BFGS: 25 17:31:23 -386.326346 0.606791 BFGS: 26 17:31:23 -386.460909 0.676530 BFGS: 27 17:31:24 -386.576659 0.669271 BFGS: 28 17:31:24 -386.681382 0.626720 BFGS: 29 17:31:25 -386.777119 0.568430 BFGS: 30 17:31:26 -386.865049 0.504059 BFGS: 31 17:31:26 -386.946006 0.438424 BFGS: 32 17:31:27 -387.020539 0.373964 BFGS: 33 17:31:28 -387.089021 0.324465 BFGS: 34 17:31:28 -387.151775 0.331376 BFGS: 35 17:31:29 -387.209150 0.337802 BFGS: 36 17:31:30 -387.261567 0.343554 BFGS: 37 17:31:31 -387.309524 0.348505 BFGS: 38 17:31:32 -387.353578 0.352585 BFGS: 39 17:31:33 -387.394306 0.355778 BFGS: 40 17:31:34 -387.432267 0.358104 BFGS: 41 17:31:35 -387.467971 0.359613 BFGS: 42 17:31:36 -387.501858 0.360368 BFGS: 43 17:31:37 -387.534289 0.360440 BFGS: 44 17:31:37 -387.565550 0.359899 BFGS: 45 17:31:38 -387.595855 0.358810 BFGS: 46 17:31:39 -387.625364 0.357234 BFGS: 47 17:31:39 -387.654186 0.355223 BFGS: 48 17:31:40 -387.682396 0.352823 BFGS: 49 17:31:41 -387.710042 0.350074 BFGS: 50 17:31:41 -387.737150 0.347007 BFGS: 51 17:31:42 -387.763733 0.343666 BFGS: 52 17:31:42 -387.789789 0.340067 BFGS: 53 17:31:43 -387.815312 0.336227 BFGS: 54 17:31:44 -387.840297 0.349723 BFGS: 55 17:31:45 -387.864731 0.363093 BFGS: 56 17:31:46 -387.888600 0.375616 BFGS: 57 17:31:47 -387.911893 0.387329 BFGS: 58 17:31:47 -387.934600 0.398268 BFGS: 59 17:31:47 -387.956710 0.408462 BFGS: 60 17:31:48 -387.978219 0.417939 BFGS: 61 17:31:48 -387.999121 0.426720 BFGS: 62 17:31:48 -388.019414 0.434828 BFGS: 63 17:31:49 -388.039099 0.442279 BFGS: 64 17:31:49 -388.058180 0.449087 BFGS: 65 17:31:49 -388.076663 0.455266 BFGS: 66 17:31:49 -388.094556 0.460825 BFGS: 67 17:31:49 -388.111871 0.465770 BFGS: 68 17:31:50 -388.128621 0.470107 BFGS: 69 17:31:52 -388.144823 0.473835 BFGS: 70 17:31:53 -388.160496 0.476954 BFGS: 71 17:31:54 -388.175660 0.479460 BFGS: 72 17:31:54 -388.190339 0.481343 BFGS: 73 17:31:55 -388.204559 0.482592 BFGS: 74 17:31:56 -388.218348 0.483192 BFGS: 75 17:31:57 -388.231737 0.483121 BFGS: 76 17:31:57 -388.244758 0.482355 BFGS: 77 17:31:58 -388.257447 0.480862 BFGS: 78 17:31:59 -388.269840 0.478606 BFGS: 79 17:32:00 -388.281977 0.475540 BFGS: 80 17:32:01 -388.293899 0.471611 BFGS: 81 17:32:01 -388.305649 0.466754 BFGS: 82 17:32:02 -388.317271 0.460894 BFGS: 83 17:32:03 -388.328813 0.453937 BFGS: 84 17:32:04 -388.340321 0.445771 BFGS: 85 17:32:05 -388.351846 0.436257 BFGS: 86 17:32:06 -388.363438 0.425223 BFGS: 87 17:32:06 -388.375151 0.412447 BFGS: 88 17:32:07 -388.387044 0.397635 BFGS: 89 17:32:08 -388.399185 0.380380 BFGS: 90 17:32:08 -388.411660 0.360081 BFGS: 91 17:32:09 -388.424598 0.335762 BFGS: 92 17:32:10 -388.438237 0.305565 BFGS: 93 17:32:11 -388.453157 0.264749 BFGS: 94 17:32:12 -388.467880 0.215859 BFGS: 95 17:32:13 -388.480301 0.194109 BFGS: 96 17:32:13 -388.493429 0.188289 BFGS: 97 17:32:14 -388.503131 0.191545 BFGS: 98 17:32:15 -388.511375 0.197946 BFGS: 99 17:32:16 -388.516641 0.198950 BFGS: 100 17:32:17 -388.525734 0.189888 BFGS: 101 17:32:17 -388.531663 0.177730 BFGS: 102 17:32:18 -388.536638 0.164090 BFGS: 103 17:32:19 -388.541018 0.148754 BFGS: 104 17:32:20 -388.544832 0.131484 BFGS: 105 17:32:21 -388.548063 0.111908 BFGS: 106 17:32:21 -388.550704 0.089311 BFGS: 107 17:32:22 -388.552791 0.061950 BFGS: 108 17:32:23 -388.554298 0.034719 BFGS: 109 17:32:24 -388.555763 0.027240 BFGS: 110 17:32:25 -388.557981 0.018830 BFGS: 111 17:32:25 -388.559127 0.022182 BFGS: 112 17:32:26 -388.559620 0.026619 BFGS: 113 17:32:27 -388.559926 0.028072 BFGS: 114 17:32:28 -388.560350 0.027485 BFGS: 115 17:32:28 -388.560743 0.024257 BFGS: 116 17:32:30 -388.560987 0.020416 BFGS: 117 17:32:31 -388.561108 0.018326 BFGS: 118 17:32:32 -388.561201 0.017581 BFGS: 119 17:32:33 -388.561291 0.017889 BFGS: 120 17:32:34 -388.561368 0.018832 BFGS: 121 17:32:35 -388.561443 0.019761 BFGS: 122 17:32:36 -388.561544 0.020329 BFGS: 123 17:32:37 -388.561692 0.019985 BFGS: 124 17:32:38 -388.561871 0.018220 BFGS: 125 17:32:39 -388.562043 0.015518 BFGS: 126 17:32:40 -388.562204 0.012895 BFGS: 127 17:32:41 -388.562387 0.011473 BFGS: 128 17:32:42 -388.562606 0.011032 BFGS: 129 17:32:42 -388.562829 0.011570 BFGS: 130 17:32:43 -388.563034 0.011745 BFGS: 131 17:32:44 -388.563261 0.012095 BFGS: 132 17:32:45 -388.563582 0.014138 BFGS: 133 17:32:46 -388.564019 0.016618 BFGS: 134 17:32:48 -388.564473 0.017925 BFGS: 135 17:32:49 -388.564808 0.014062 BFGS: 136 17:32:50 -388.565022 0.008563 BFGS: 137 17:32:50 -388.565181 0.007963 BFGS: 138 17:32:51 -388.565312 0.009799 BFGS: 139 17:32:51 -388.565424 0.009908 BFGS: 140 17:32:52 -388.565541 0.008292 BFGS: 141 17:32:52 -388.565673 0.008831 BFGS: 142 17:32:53 -388.565788 0.007818 BFGS: 143 17:32:54 -388.565847 0.005659 BFGS: 144 17:32:54 -388.565867 0.003957 BFGS: 145 17:32:55 -388.565878 0.002720 BFGS: 146 17:32:56 -388.565886 0.001903 BFGS: 147 17:32:57 -388.565891 0.001797 BFGS: 148 17:32:58 -388.565894 0.001245 BFGS: 149 17:33:00 -388.565897 0.001058 BFGS: 150 17:33:01 -388.565899 0.000841 BFGS: 151 17:33:01 -388.565900 0.000543 BFGS: 152 17:33:02 -388.565900 0.000531 BFGS: 153 17:33:04 -388.565900 0.000388 BFGS: 154 17:33:05 -388.565900 0.000381 BFGS: 155 17:33:07 -388.565901 0.000285 BFGS: 156 17:33:08 -388.565901 0.000214 BFGS: 157 17:33:09 -388.565901 0.000167 BFGS: 158 17:33:09 -388.565901 0.000168 BFGS: 159 17:33:10 -388.565901 0.000162 BFGS: 160 17:33:10 -388.565901 0.000110 BFGS: 161 17:33:11 -388.565901 0.000068 BFGS: 162 17:33:12 -388.565901 0.000045 BFGS: 163 17:33:13 -388.565901 0.000027 BFGS: 164 17:33:13 -388.565901 0.000021 BFGS: 165 17:33:14 -388.565901 0.000016 BFGS: 166 17:33:15 -388.565901 0.000019 BFGS: 167 17:33:16 -388.565901 0.000015 BFGS: 168 17:33:16 -388.565901 0.000008 BFGS: 169 17:33:17 -388.565901 0.000006 BFGS: 170 17:33:18 -388.565901 0.000006 BFGS: 171 17:33:19 -388.565901 0.000006 BFGS: 172 17:33:20 -388.565901 0.000006 BFGS: 173 17:33:21 -388.565901 0.000003 BFGS: 174 17:33:22 -388.565901 0.000002 BFGS: 175 17:33:23 -388.565901 0.000001 BFGS: 176 17:33:24 -388.565901 0.000001 BFGS: 177 17:33:24 -388.565901 0.000001 BFGS: 178 17:33:25 -388.565901 0.000001 BFGS: 179 17:33:26 -388.565901 0.000000 BFGS: 180 17:33:27 -388.565901 0.000000 BFGS: 181 17:33:27 -388.565901 0.000000 BFGS: 182 17:33:28 -388.565901 0.000000 BFGS: 183 17:33:29 -388.565901 0.000000 BFGS: 184 17:33:30 -388.565901 0.000000 BFGS: 185 17:33:30 -388.565901 0.000000 BFGS: 186 17:33:31 -388.565901 0.000000 BFGS: 187 17:33:32 -388.565901 0.000000 BFGS: 188 17:33:32 -388.565901 0.000000 BFGS: 189 17:33:33 -388.565901 0.000000 BFGS: 190 17:33:33 -388.565901 0.000000 BFGS: 191 17:33:34 -388.565901 0.000000 BFGS: 192 17:33:34 -388.565901 0.000000 BFGS: 193 17:33:35 -388.565901 0.000000 BFGS: 194 17:33:36 -388.565901 0.000000 BFGS: 195 17:33:36 -388.565901 0.000000 BFGS: 196 17:33:37 -388.565901 0.000000 BFGS: 197 17:33:37 -388.565901 0.000000 BFGS: 198 17:33:38 -388.565901 0.000000 BFGS: 199 17:33:39 -388.565901 0.000000 BFGS: 200 17:33:39 -388.565901 0.000000 BFGS: 201 17:33:40 -388.565901 0.000000 BFGS: 202 17:33:41 -388.565901 0.000000 BFGS: 203 17:33:42 -388.565901 0.000000 BFGS: 204 17:33:43 -388.565901 0.000000 BFGS: 205 17:33:44 -388.565901 0.000000 BFGS: 206 17:33:45 -388.565901 0.000000 BFGS: 207 17:33:45 -388.565901 0.000000 BFGS: 208 17:33:46 -388.565901 0.000000 BFGS: 209 17:33:47 -388.565901 0.000000 BFGS: 210 17:33:48 -388.565901 0.000000 BFGS: 211 17:33:48 -388.565901 0.000000 Minimization converged after 211 steps. Maximum force component: 8.506931289772847e-09 eV/Angstrom Maximum stress component: 5.250996148816459e-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 1.07257697e-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([[13.050773541702405, 6.772358358274961e-13, -1.0977373399189267e-16], [-6.525386770851789, 11.302301426151754, -2.0115186431442392e-16], [7.214303264290932e-16, 4.0618782943821605e-16, 22.403464632148644]]) forces = [[-2.38964657e-09 -4.49509061e-09 4.59214359e-09] [ 5.08768594e-09 1.78050672e-10 4.59214359e-09] [-2.69803938e-09 4.31703994e-09 4.59214359e-09] [-2.38964657e-09 -4.49509061e-09 4.59214359e-09] [ 5.08768594e-09 1.78050672e-10 4.59214359e-09] [-2.69803938e-09 4.31703994e-09 4.59214359e-09] [-2.38964657e-09 -4.49509061e-09 4.59214359e-09] [ 5.08768594e-09 1.78050672e-10 4.59214359e-09] [-2.69803938e-09 4.31703994e-09 4.59214359e-09] [ 2.38964657e-09 4.49509061e-09 -4.59214359e-09] [-5.08768594e-09 -1.78050672e-10 -4.59214359e-09] [ 2.69803938e-09 -4.31703994e-09 -4.59214359e-09] [ 2.38964657e-09 4.49509061e-09 -4.59214359e-09] [-5.08768594e-09 -1.78050672e-10 -4.59214359e-09] [ 2.69803938e-09 -4.31703994e-09 -4.59214359e-09] [ 2.38964657e-09 4.49509061e-09 -4.59214359e-09] [-5.08768594e-09 -1.78050672e-10 -4.59214359e-09] [ 2.69803938e-09 -4.31703994e-09 -4.59214359e-09] [ 3.49700658e-09 2.33603325e-09 1.04845248e-10] [-3.77156743e-09 1.86047991e-09 1.04845248e-10] [ 2.74560849e-10 -4.19651317e-09 1.04845248e-10] [ 3.49700658e-09 2.33603325e-09 1.04845248e-10] [-3.77156743e-09 1.86047991e-09 1.04845248e-10] [ 2.74560849e-10 -4.19651317e-09 1.04845248e-10] [ 3.49700658e-09 2.33603325e-09 1.04845248e-10] [-3.77156743e-09 1.86047991e-09 1.04845248e-10] [ 2.74560849e-10 -4.19651317e-09 1.04845248e-10] [-3.49700658e-09 -2.33603325e-09 -1.04845248e-10] [ 3.77156743e-09 -1.86047991e-09 -1.04845248e-10] [-2.74560849e-10 4.19651317e-09 -1.04845248e-10] [-3.49700658e-09 -2.33603325e-09 -1.04845248e-10] [ 3.77156743e-09 -1.86047991e-09 -1.04845248e-10] [-2.74560849e-10 4.19651317e-09 -1.04845248e-10] [-3.49700658e-09 -2.33603325e-09 -1.04845248e-10] [ 3.77156743e-09 -1.86047991e-09 -1.04845248e-10] [-2.74560849e-10 4.19651317e-09 -1.04845248e-10] [ 3.99917166e-09 -3.06432009e-09 -1.14065319e-09] [ 6.54193217e-10 4.99554429e-09 -1.14065319e-09] [-4.65336487e-09 -1.93122420e-09 -1.14065319e-09] [ 3.99917166e-09 -3.06432009e-09 -1.14065319e-09] [ 6.54193217e-10 4.99554429e-09 -1.14065319e-09] [-4.65336487e-09 -1.93122420e-09 -1.14065319e-09] [ 3.99917166e-09 -3.06432009e-09 -1.14065319e-09] [ 6.54193217e-10 4.99554429e-09 -1.14065319e-09] [-4.65336487e-09 -1.93122420e-09 -1.14065319e-09] [-3.99917166e-09 3.06432009e-09 1.14065319e-09] [-6.54193217e-10 -4.99554429e-09 1.14065319e-09] [ 4.65336487e-09 1.93122420e-09 1.14065319e-09] [-3.99917166e-09 3.06432009e-09 1.14065319e-09] [-6.54193217e-10 -4.99554429e-09 1.14065319e-09] [ 4.65336487e-09 1.93122420e-09 1.14065319e-09] [-3.99917166e-09 3.06432009e-09 1.14065319e-09] [-6.54193217e-10 -4.99554429e-09 1.14065319e-09] [ 4.65336487e-09 1.93122420e-09 1.14065319e-09] [-2.64539864e-09 1.40080363e-09 -4.13430308e-09] [ 1.09567792e-10 -2.99138424e-09 -4.13430308e-09] [ 2.53583085e-09 1.59058061e-09 -4.13430308e-09] [-2.64539864e-09 1.40080363e-09 -4.13430308e-09] [ 1.09567792e-10 -2.99138424e-09 -4.13430308e-09] [ 2.53583085e-09 1.59058061e-09 -4.13430308e-09] [-2.64539864e-09 1.40080363e-09 -4.13430308e-09] [ 1.09567792e-10 -2.99138424e-09 -4.13430308e-09] [ 2.53583085e-09 1.59058061e-09 -4.13430308e-09] [ 2.64539864e-09 -1.40080363e-09 4.13430308e-09] [-1.09567792e-10 2.99138424e-09 4.13430308e-09] [-2.53583085e-09 -1.59058061e-09 4.13430308e-09] [ 2.64539864e-09 -1.40080363e-09 4.13430308e-09] [-1.09567792e-10 2.99138424e-09 4.13430308e-09] [-2.53583085e-09 -1.59058061e-09 4.13430308e-09] [ 2.64539864e-09 -1.40080363e-09 4.13430308e-09] [-1.09567792e-10 2.99138424e-09 4.13430308e-09] [-2.53583085e-09 -1.59058061e-09 4.13430308e-09] [ 8.96713421e-10 -1.56365326e-09 4.94159103e-10] [ 9.05806738e-10 1.55840323e-09 4.94159103e-10] [-1.80252016e-09 5.25002876e-12 4.94159103e-10] [ 8.96713421e-10 -1.56365326e-09 4.94159103e-10] [ 9.05806738e-10 1.55840323e-09 4.94159103e-10] [-1.80252016e-09 5.25002876e-12 4.94159103e-10] [ 8.96713421e-10 -1.56365326e-09 4.94159103e-10] [ 9.05806738e-10 1.55840323e-09 4.94159103e-10] [-1.80252016e-09 5.25002876e-12 4.94159103e-10] [-8.96713421e-10 1.56365326e-09 -4.94159103e-10] [-9.05806738e-10 -1.55840323e-09 -4.94159103e-10] [ 1.80252016e-09 -5.25002876e-12 -4.94159103e-10] [-8.96713421e-10 1.56365326e-09 -4.94159103e-10] [-9.05806738e-10 -1.55840323e-09 -4.94159103e-10] [ 1.80252016e-09 -5.25002876e-12 -4.94159103e-10] [-8.96713421e-10 1.56365326e-09 -4.94159103e-10] [-9.05806738e-10 -1.55840323e-09 -4.94159103e-10] [ 1.80252016e-09 -5.25002876e-12 -4.94159103e-10] [-4.07743537e-31 2.10902315e-31 -1.34806798e-48] [-2.85979029e-31 9.90660415e-31 -2.00366548e-47] [-4.28968543e-31 2.47665104e-31 -2.00235096e-48] [ 2.73016637e-25 1.53716822e-25 8.47831752e-09] [ 2.73016494e-25 1.53716822e-25 8.47831752e-09] [ 2.73016494e-25 1.53716822e-25 8.47831752e-09] [-2.73016208e-25 -1.53716822e-25 -8.47831752e-09] [-2.73015985e-25 -1.53716838e-25 -8.47831752e-09] [-2.73015922e-25 -1.53716822e-25 -8.47831752e-09] [ 2.73938479e-25 1.54236597e-25 8.50693129e-09] [ 2.73938479e-25 1.54236597e-25 8.50693129e-09] [ 2.73938479e-25 1.54236597e-25 8.50693129e-09] [-2.73938908e-25 -1.54236845e-25 -8.50693129e-09] [-2.73938479e-25 -1.54236597e-25 -8.50693129e-09] [-2.73939051e-25 -1.54236597e-25 -8.50693129e-09] [-6.14367831e-10 -7.18463398e-09 -5.14435097e-09] [ 6.52925946e-09 3.06025884e-09 -5.14435097e-09] [-5.91489163e-09 4.12437514e-09 -5.14435097e-09] [-6.14367831e-10 -7.18463398e-09 -5.14435097e-09] [ 6.52925946e-09 3.06025884e-09 -5.14435097e-09] [-5.91489163e-09 4.12437514e-09 -5.14435097e-09] [-6.14367831e-10 -7.18463398e-09 -5.14435097e-09] [ 6.52925946e-09 3.06025884e-09 -5.14435097e-09] [-5.91489163e-09 4.12437514e-09 -5.14435097e-09] [ 6.14367831e-10 7.18463398e-09 5.14435097e-09] [-6.52925946e-09 -3.06025884e-09 5.14435097e-09] [ 5.91489163e-09 -4.12437514e-09 5.14435097e-09] [ 6.14367831e-10 7.18463398e-09 5.14435097e-09] [-6.52925946e-09 -3.06025884e-09 5.14435097e-09] [ 5.91489163e-09 -4.12437514e-09 5.14435097e-09] [ 6.14367831e-10 7.18463398e-09 5.14435097e-09] [-6.52925946e-09 -3.06025884e-09 5.14435097e-09] [ 5.91489163e-09 -4.12437514e-09 5.14435097e-09] [-4.32432184e-11 7.27514329e-10 2.39086147e-10] [-6.08424282e-10 -4.01206890e-10 2.39086147e-10] [ 6.51667500e-10 -3.26307439e-10 2.39086147e-10] [-4.32432184e-11 7.27514329e-10 2.39086147e-10] [-6.08424282e-10 -4.01206890e-10 2.39086147e-10] [ 6.51667500e-10 -3.26307439e-10 2.39086147e-10] [-4.32432184e-11 7.27514329e-10 2.39086147e-10] [-6.08424282e-10 -4.01206890e-10 2.39086147e-10] [ 6.51667500e-10 -3.26307439e-10 2.39086147e-10] [ 4.32432184e-11 -7.27514329e-10 -2.39086147e-10] [ 6.08424282e-10 4.01206890e-10 -2.39086147e-10] [-6.51667500e-10 3.26307439e-10 -2.39086147e-10] [ 4.32432184e-11 -7.27514329e-10 -2.39086147e-10] [ 6.08424282e-10 4.01206890e-10 -2.39086147e-10] [-6.51667500e-10 3.26307439e-10 -2.39086147e-10] [ 4.32432184e-11 -7.27514329e-10 -2.39086147e-10] [ 6.08424282e-10 4.01206890e-10 -2.39086147e-10] [-6.51667500e-10 3.26307439e-10 -2.39086147e-10] [ 2.88334753e-09 1.53106294e-09 2.02011654e-09] [-2.76761317e-09 1.73152074e-09 2.02011654e-09] [-1.15734360e-10 -3.26258368e-09 2.02011654e-09] [ 2.88334753e-09 1.53106294e-09 2.02011654e-09] [-2.76761317e-09 1.73152074e-09 2.02011654e-09] [-1.15734360e-10 -3.26258368e-09 2.02011654e-09] [ 2.88334753e-09 1.53106294e-09 2.02011654e-09] [-2.76761317e-09 1.73152074e-09 2.02011654e-09] [-1.15734360e-10 -3.26258368e-09 2.02011654e-09] [-2.88334753e-09 -1.53106294e-09 -2.02011654e-09] [ 2.76761317e-09 -1.73152074e-09 -2.02011654e-09] [ 1.15734360e-10 3.26258368e-09 -2.02011654e-09] [-2.88334753e-09 -1.53106294e-09 -2.02011654e-09] [ 2.76761317e-09 -1.73152074e-09 -2.02011654e-09] [ 1.15734360e-10 3.26258368e-09 -2.02011654e-09] [-2.88334753e-09 -1.53106294e-09 -2.02011654e-09] [ 2.76761317e-09 -1.73152074e-09 -2.02011654e-09] [ 1.15734360e-10 3.26258368e-09 -2.02011654e-09]] stress = [-5.25099615e-11 -5.25099615e-11 -3.03497412e-12 3.09769218e-27 2.43247752e-27 1.49030635e-26] energy per atom = -2.4438106977243033 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0