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 17:03:49 -376.533733 1.7145 BFGS: 1 17:03:51 -378.897616 1.0081 BFGS: 2 17:03:51 -379.814664 0.4942 BFGS: 3 17:03:52 -380.129923 0.6017 BFGS: 4 17:03:53 -381.199689 1.0794 BFGS: 5 17:03:54 -381.382041 1.0811 BFGS: 6 17:03:55 -381.922753 0.7620 BFGS: 7 17:03:56 -382.419652 0.5148 BFGS: 8 17:03:57 -382.732763 0.4724 BFGS: 9 17:03:58 -382.851238 0.4751 BFGS: 10 17:04:00 -382.969775 0.5166 BFGS: 11 17:04:00 -383.048041 0.5321 BFGS: 12 17:04:02 -383.127784 0.5279 BFGS: 13 17:04:03 -383.198829 0.5049 BFGS: 14 17:04:06 -383.264648 0.4746 BFGS: 15 17:04:07 -383.324124 0.4503 BFGS: 16 17:04:09 -383.377558 0.4343 BFGS: 17 17:04:13 -383.426822 0.4230 BFGS: 18 17:04:15 -383.474415 0.4101 BFGS: 19 17:04:17 -383.521236 0.4061 BFGS: 20 17:04:19 -383.605309 0.4158 BFGS: 21 17:04:20 -384.069367 1.7764 BFGS: 22 17:04:21 -385.221559 2.0838 BFGS: 23 17:04:23 -385.446656 1.3306 BFGS: 24 17:04:25 -386.128444 0.4491 BFGS: 25 17:04:27 -386.326346 0.6068 BFGS: 26 17:04:28 -386.460909 0.6765 BFGS: 27 17:04:29 -386.576659 0.6693 BFGS: 28 17:04:30 -386.681382 0.6267 BFGS: 29 17:04:31 -386.777119 0.5684 BFGS: 30 17:04:32 -386.865049 0.5041 BFGS: 31 17:04:34 -386.946006 0.4384 BFGS: 32 17:04:35 -387.020539 0.3740 BFGS: 33 17:04:37 -387.089021 0.3245 BFGS: 34 17:04:37 -387.151775 0.3314 BFGS: 35 17:04:38 -387.209150 0.3378 BFGS: 36 17:04:39 -387.261567 0.3436 BFGS: 37 17:04:40 -387.309524 0.3485 BFGS: 38 17:04:41 -387.353578 0.3526 BFGS: 39 17:04:42 -387.394306 0.3558 BFGS: 40 17:04:44 -387.432267 0.3581 BFGS: 41 17:04:45 -387.467971 0.3596 BFGS: 42 17:04:46 -387.501858 0.3604 BFGS: 43 17:04:46 -387.534289 0.3604 BFGS: 44 17:04:47 -387.565550 0.3599 BFGS: 45 17:04:48 -387.595855 0.3588 BFGS: 46 17:04:49 -387.625364 0.3572 BFGS: 47 17:04:50 -387.654186 0.3552 BFGS: 48 17:04:50 -387.682396 0.3528 BFGS: 49 17:04:51 -387.710042 0.3501 BFGS: 50 17:04:52 -387.737150 0.3470 BFGS: 51 17:04:53 -387.763733 0.3437 BFGS: 52 17:04:54 -387.789789 0.3401 BFGS: 53 17:04:56 -387.815312 0.3362 BFGS: 54 17:04:56 -387.840297 0.3497 BFGS: 55 17:04:57 -387.864731 0.3631 BFGS: 56 17:04:58 -387.888600 0.3756 BFGS: 57 17:05:00 -387.911893 0.3873 BFGS: 58 17:05:02 -387.934600 0.3983 BFGS: 59 17:05:03 -387.956710 0.4085 BFGS: 60 17:05:03 -387.978219 0.4179 BFGS: 61 17:05:04 -387.999121 0.4267 BFGS: 62 17:05:05 -388.019414 0.4348 BFGS: 63 17:05:06 -388.039099 0.4423 BFGS: 64 17:05:07 -388.058180 0.4491 BFGS: 65 17:05:08 -388.076663 0.4553 BFGS: 66 17:05:08 -388.094556 0.4608 BFGS: 67 17:05:09 -388.111871 0.4658 BFGS: 68 17:05:10 -388.128621 0.4701 BFGS: 69 17:05:11 -388.144823 0.4738 BFGS: 70 17:05:12 -388.160496 0.4770 BFGS: 71 17:05:13 -388.175660 0.4795 BFGS: 72 17:05:13 -388.190339 0.4813 BFGS: 73 17:05:14 -388.204559 0.4826 BFGS: 74 17:05:15 -388.218348 0.4832 BFGS: 75 17:05:16 -388.231737 0.4831 BFGS: 76 17:05:16 -388.244758 0.4824 BFGS: 77 17:05:17 -388.257447 0.4809 BFGS: 78 17:05:17 -388.269840 0.4786 BFGS: 79 17:05:18 -388.281977 0.4755 BFGS: 80 17:05:19 -388.293899 0.4716 BFGS: 81 17:05:19 -388.305649 0.4668 BFGS: 82 17:05:20 -388.317271 0.4609 BFGS: 83 17:05:20 -388.328813 0.4539 BFGS: 84 17:05:21 -388.340321 0.4458 BFGS: 85 17:05:21 -388.351846 0.4363 BFGS: 86 17:05:22 -388.363438 0.4252 BFGS: 87 17:05:23 -388.375151 0.4124 BFGS: 88 17:05:23 -388.387044 0.3976 BFGS: 89 17:05:24 -388.399185 0.3804 BFGS: 90 17:05:24 -388.411660 0.3601 BFGS: 91 17:05:25 -388.424598 0.3358 BFGS: 92 17:05:25 -388.438237 0.3056 BFGS: 93 17:05:26 -388.453157 0.2647 BFGS: 94 17:05:26 -388.467880 0.2159 BFGS: 95 17:05:26 -388.480301 0.1941 BFGS: 96 17:05:27 -388.493429 0.1883 BFGS: 97 17:05:28 -388.503131 0.1915 BFGS: 98 17:05:29 -388.511375 0.1979 BFGS: 99 17:05:29 -388.516641 0.1990 BFGS: 100 17:05:30 -388.525734 0.1899 BFGS: 101 17:05:31 -388.531663 0.1777 BFGS: 102 17:05:32 -388.536638 0.1641 BFGS: 103 17:05:32 -388.541018 0.1488 BFGS: 104 17:05:33 -388.544832 0.1315 BFGS: 105 17:05:33 -388.548063 0.1119 BFGS: 106 17:05:33 -388.550704 0.0893 BFGS: 107 17:05:34 -388.552791 0.0620 BFGS: 108 17:05:35 -388.554298 0.0347 BFGS: 109 17:05:35 -388.555763 0.0272 BFGS: 110 17:05:36 -388.557981 0.0188 BFGS: 111 17:05:36 -388.559127 0.0222 BFGS: 112 17:05:37 -388.559620 0.0266 BFGS: 113 17:05:37 -388.559926 0.0281 BFGS: 114 17:05:37 -388.560350 0.0275 BFGS: 115 17:05:38 -388.560743 0.0243 BFGS: 116 17:05:39 -388.560987 0.0204 BFGS: 117 17:05:39 -388.561108 0.0183 BFGS: 118 17:05:39 -388.561201 0.0176 BFGS: 119 17:05:39 -388.561291 0.0179 BFGS: 120 17:05:40 -388.561368 0.0188 BFGS: 121 17:05:40 -388.561443 0.0198 BFGS: 122 17:05:40 -388.561544 0.0203 BFGS: 123 17:05:40 -388.561692 0.0200 BFGS: 124 17:05:41 -388.561871 0.0182 BFGS: 125 17:05:41 -388.562043 0.0155 BFGS: 126 17:05:41 -388.562204 0.0129 BFGS: 127 17:05:42 -388.562387 0.0115 BFGS: 128 17:05:42 -388.562606 0.0110 BFGS: 129 17:05:43 -388.562829 0.0116 BFGS: 130 17:05:44 -388.563034 0.0117 BFGS: 131 17:05:44 -388.563261 0.0121 BFGS: 132 17:05:44 -388.563582 0.0141 BFGS: 133 17:05:45 -388.564019 0.0166 BFGS: 134 17:05:46 -388.564473 0.0179 BFGS: 135 17:05:46 -388.564808 0.0141 BFGS: 136 17:05:46 -388.565022 0.0086 BFGS: 137 17:05:47 -388.565181 0.0080 BFGS: 138 17:05:47 -388.565312 0.0098 BFGS: 139 17:05:47 -388.565424 0.0099 BFGS: 140 17:05:48 -388.565541 0.0083 BFGS: 141 17:05:48 -388.565673 0.0088 BFGS: 142 17:05:49 -388.565788 0.0078 BFGS: 143 17:05:49 -388.565847 0.0057 BFGS: 144 17:05:49 -388.565867 0.0040 BFGS: 145 17:05:50 -388.565878 0.0027 BFGS: 146 17:05:50 -388.565886 0.0019 BFGS: 147 17:05:51 -388.565891 0.0018 BFGS: 148 17:05:52 -388.565894 0.0012 BFGS: 149 17:05:52 -388.565897 0.0011 BFGS: 150 17:05:53 -388.565899 0.0008 BFGS: 151 17:05:53 -388.565900 0.0005 BFGS: 152 17:05:54 -388.565900 0.0005 BFGS: 153 17:05:54 -388.565900 0.0004 BFGS: 154 17:05:55 -388.565900 0.0004 BFGS: 155 17:05:55 -388.565901 0.0003 BFGS: 156 17:05:56 -388.565901 0.0002 BFGS: 157 17:05:57 -388.565901 0.0002 BFGS: 158 17:05:57 -388.565901 0.0002 BFGS: 159 17:05:58 -388.565901 0.0002 BFGS: 160 17:05:58 -388.565901 0.0001 BFGS: 161 17:05:59 -388.565901 0.0001 BFGS: 162 17:05:59 -388.565901 0.0000 BFGS: 163 17:05:59 -388.565901 0.0000 BFGS: 164 17:06:00 -388.565901 0.0000 BFGS: 165 17:06:00 -388.565901 0.0000 BFGS: 166 17:06:01 -388.565901 0.0000 BFGS: 167 17:06:02 -388.565901 0.0000 BFGS: 168 17:06:02 -388.565901 0.0000 BFGS: 169 17:06:03 -388.565901 0.0000 BFGS: 170 17:06:03 -388.565901 0.0000 BFGS: 171 17:06:04 -388.565901 0.0000 BFGS: 172 17:06:05 -388.565901 0.0000 BFGS: 173 17:06:05 -388.565901 0.0000 BFGS: 174 17:06:06 -388.565901 0.0000 BFGS: 175 17:06:06 -388.565901 0.0000 BFGS: 176 17:06:07 -388.565901 0.0000 BFGS: 177 17:06:07 -388.565901 0.0000 BFGS: 178 17:06:08 -388.565901 0.0000 BFGS: 179 17:06:08 -388.565901 0.0000 BFGS: 180 17:06:08 -388.565901 0.0000 BFGS: 181 17:06:09 -388.565901 0.0000 BFGS: 182 17:06:09 -388.565901 0.0000 BFGS: 183 17:06:10 -388.565901 0.0000 BFGS: 184 17:06:10 -388.565901 0.0000 BFGS: 185 17:06:11 -388.565901 0.0000 BFGS: 186 17:06:11 -388.565901 0.0000 BFGS: 187 17:06:12 -388.565901 0.0000 BFGS: 188 17:06:12 -388.565901 0.0000 BFGS: 189 17:06:12 -388.565901 0.0000 BFGS: 190 17:06:13 -388.565901 0.0000 BFGS: 191 17:06:13 -388.565901 0.0000 BFGS: 192 17:06:13 -388.565901 0.0000 BFGS: 193 17:06:14 -388.565901 0.0000 BFGS: 194 17:06:14 -388.565901 0.0000 BFGS: 195 17:06:14 -388.565901 0.0000 BFGS: 196 17:06:15 -388.565901 0.0000 BFGS: 197 17:06:15 -388.565901 0.0000 BFGS: 198 17:06:16 -388.565901 0.0000 BFGS: 199 17:06:16 -388.565901 0.0000 BFGS: 200 17:06:17 -388.565901 0.0000 BFGS: 201 17:06:18 -388.565901 0.0000 BFGS: 202 17:06:18 -388.565901 0.0000 BFGS: 203 17:06:19 -388.565901 0.0000 BFGS: 204 17:06:19 -388.565901 0.0000 BFGS: 205 17:06:20 -388.565901 0.0000 BFGS: 206 17:06:20 -388.565901 0.0000 BFGS: 207 17:06:21 -388.565901 0.0000 BFGS: 208 17:06:21 -388.565901 0.0000 BFGS: 209 17:06:21 -388.565901 0.0000 BFGS: 210 17:06:22 -388.565901 0.0000 BFGS: 211 17:06:22 -388.565901 0.0000 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