element(s): ['Al', 'Co'] AFLOW prototype label: A13B4_oP102_31_17a11b_8a2b Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'y7', 'z7', 'y8', 'z8', 'y9', 'z9', 'y10', 'z10', 'y11', 'z11', 'y12', 'z12', 'y13', 'z13', 'y14', 'z14', 'y15', 'z15', 'y16', 'z16', 'y17', 'z17', 'y18', 'z18', 'y19', 'z19', 'y20', 'z20', 'y21', 'z21', 'y22', 'z22', 'y23', 'z23', 'y24', 'z24', 'y25', 'z25', 'x26', 'y26', 'z26', 'x27', 'y27', 'z27', 'x28', 'y28', 'z28', 'x29', 'y29', 'z29', 'x30', 'y30', 'z30', 'x31', 'y31', 'z31', 'x32', 'y32', 'z32', 'x33', 'y33', 'z33', 'x34', 'y34', 'z34', 'x35', 'y35', 'z35', 'x36', 'y36', 'z36', 'x37', 'y37', 'z37', 'x38', 'y38', 'z38'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.1022', '1.5224877', '1.769038', '0.1011673', '0.97861122', '0.005907809', '0.81730305', '0.40402253', '0.58855075', '0.098056443', '0.2427526', '0.69667502', '0.99042811', '0.59340031', '0.20386975', '0.49547394', '0.010532839', '0.59091981', '0.38902013', '0.6759425', '0.67409496', '0.39844752', '0.85020098', '0.2491158', '0.4135078', '0.80466139', '0.83536862', '0.82027818', '0.15344215', '0.13619229', '0.67044287', '0.90909543', '0.44046457', '0.90610224', '0.62584975', '0.36488099', '0.1579156', '0.73105905', '0.51651475', '0.89499554', '0.99803248', '0.087421246', '0.51531602', '0.20016574', '0.82354083', '0.76869925', '0.31231485', '0.60520464', '0.83050491', '0.41286031', '0.31323888', '0.30011811', '0.005120395', '0.23095451', '0.079065091', '0.40639367', '0.22059641', '0.27857581', '0.27943365', '0.21909677', '0.51495961', '0.73616532', '0.22912558', '0.41984136', '0.42300738', '0.22081182', '0.29520281', '0.73110265', '0.20993895', '0.59121694', '0.54524507', '0.21956195', '0.22205322', '0.54866436', '0.21842993', '0.98436671', '0.093447887', '0.25050747', '0.24941434', '0.91443499', '0.20754423', '0.90901429', '0.28287428', '0.22055533', '0.20456323', '0.097947686', '0.2227616', '0.90680105', '0.73763771', '0.22207764', '0.59360336', '0.091325933'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom 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', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co'] representative atom coordinates = [[0. 0.1011673 0.97861122] [0. 0.00590781 0.81730305] [0. 0.40402253 0.58855075] [0. 0.09805644 0.2427526 ] [0. 0.69667502 0.99042811] [0. 0.59340031 0.20386975] [0. 0.49547394 0.01053284] [0. 0.59091981 0.38902013] [0. 0.6759425 0.67409496] [0. 0.39844752 0.85020098] [0. 0.2491158 0.4135078 ] [0. 0.80466139 0.83536862] [0. 0.82027818 0.15344215] [0. 0.13619229 0.67044287] [0. 0.90909543 0.44046457] [0. 0.90610224 0.62584975] [0. 0.36488099 0.1579156 ] [0.23095451 0.07906509 0.40639367] [0.22059641 0.27857581 0.27943365] [0.21909677 0.51495961 0.73616532] [0.22912558 0.41984136 0.42300738] [0.22081182 0.29520281 0.73110265] [0.20993895 0.59121694 0.54524507] [0.21956195 0.22205322 0.54866436] [0.21842993 0.98436671 0.09344789] [0.25050747 0.24941434 0.91443499] [0.20754423 0.90901429 0.28287428] [0.22055533 0.20456323 0.09794769] [0. 0.73105905 0.51651475] [0. 0.89499554 0.99803248] [0. 0.08742125 0.51531602] [0. 0.20016574 0.82354083] [0. 0.76869925 0.31231485] [0. 0.60520464 0.83050491] [0. 0.41286031 0.31323888] [0. 0.30011811 0.00512039] [0.2227616 0.90680105 0.73763771] [0.22207764 0.59360336 0.09132593]] spacegroup = 31 cell = [[8.1022, 0, 0], [0, 12.3355, 0], [0, 0, 14.3331]] ========================================= Step Time Energy fmax BFGS: 0 15:52:09 -363.220404 1.386650 BFGS: 1 15:52:10 -363.738206 1.367983 BFGS: 2 15:52:11 -364.753785 1.330531 BFGS: 3 15:52:12 -365.502369 1.299805 BFGS: 4 15:52:12 -366.072865 1.274681 BFGS: 5 15:52:13 -366.526220 1.253405 BFGS: 6 15:52:13 -366.902735 1.234846 BFGS: 7 15:52:14 -367.228468 1.219153 BFGS: 8 15:52:14 -367.519666 1.205168 BFGS: 9 15:52:15 -367.786455 1.192715 BFGS: 10 15:52:15 -368.035115 1.181192 BFGS: 11 15:52:16 -368.269592 1.169695 BFGS: 12 15:52:17 -368.492607 1.158770 BFGS: 13 15:52:17 -368.706007 1.148654 BFGS: 14 15:52:18 -368.910997 1.138732 BFGS: 15 15:52:18 -369.108610 1.128460 BFGS: 16 15:52:19 -369.299723 1.117783 BFGS: 17 15:52:19 -369.485071 1.106749 BFGS: 18 15:52:20 -369.665260 1.095407 BFGS: 19 15:52:21 -369.840788 1.083789 BFGS: 20 15:52:21 -370.012075 1.072187 BFGS: 21 15:52:21 -370.179547 1.061334 BFGS: 22 15:52:22 -370.343437 1.050377 BFGS: 23 15:52:22 -370.503935 1.039286 BFGS: 24 15:52:23 -370.661187 1.028097 BFGS: 25 15:52:24 -370.815300 1.016841 BFGS: 26 15:52:25 -370.966343 1.005547 BFGS: 27 15:52:26 -371.114356 0.994243 BFGS: 28 15:52:28 -371.259356 0.982953 BFGS: 29 15:52:28 -371.401342 0.971697 BFGS: 30 15:52:29 -371.540301 0.960538 BFGS: 31 15:52:29 -371.676250 0.949800 BFGS: 32 15:52:30 -371.809262 0.939615 BFGS: 33 15:52:30 -371.939411 0.929827 BFGS: 34 15:52:31 -372.066670 0.920098 BFGS: 35 15:52:31 -372.191003 0.910438 BFGS: 36 15:52:32 -372.312390 0.900847 BFGS: 37 15:52:33 -372.430828 0.891322 BFGS: 38 15:52:33 -372.546331 0.881858 BFGS: 39 15:52:34 -372.658928 0.872450 BFGS: 40 15:52:35 -372.768660 0.863092 BFGS: 41 15:52:35 -372.875586 0.853776 BFGS: 42 15:52:36 -372.979773 0.844495 BFGS: 43 15:52:36 -373.081299 0.835242 BFGS: 44 15:52:37 -373.180249 0.826008 BFGS: 45 15:52:37 -373.276715 0.816809 BFGS: 46 15:52:38 -373.370830 0.808025 BFGS: 47 15:52:39 -373.462712 0.799357 BFGS: 48 15:52:39 -373.552440 0.790665 BFGS: 49 15:52:40 -373.640112 0.781947 BFGS: 50 15:52:41 -373.725819 0.773197 BFGS: 51 15:52:41 -373.809654 0.764413 BFGS: 52 15:52:42 -373.891705 0.755589 BFGS: 53 15:52:42 -373.972056 0.746726 BFGS: 54 15:52:43 -374.050789 0.737819 BFGS: 55 15:52:43 -374.127981 0.728868 BFGS: 56 15:52:43 -374.203705 0.719871 BFGS: 57 15:52:43 -374.278031 0.710828 BFGS: 58 15:52:43 -374.351024 0.701737 BFGS: 59 15:52:44 -374.422745 0.692599 BFGS: 60 15:52:44 -374.493249 0.683414 BFGS: 61 15:52:44 -374.562590 0.674181 BFGS: 62 15:52:44 -374.630817 0.664902 BFGS: 63 15:52:44 -374.697972 0.655577 BFGS: 64 15:52:44 -374.764098 0.646206 BFGS: 65 15:52:45 -374.829232 0.636791 BFGS: 66 15:52:45 -374.893408 0.627333 BFGS: 67 15:52:45 -374.956655 0.617834 BFGS: 68 15:52:45 -375.019004 0.608293 BFGS: 69 15:52:45 -375.080476 0.598709 BFGS: 70 15:52:45 -375.141098 0.589137 BFGS: 71 15:52:46 -375.200896 0.579738 BFGS: 72 15:52:46 -375.259875 0.570399 BFGS: 73 15:52:46 -375.318040 0.561052 BFGS: 74 15:52:46 -375.375408 0.551792 BFGS: 75 15:52:47 -375.431982 0.542618 BFGS: 76 15:52:47 -375.487761 0.533445 BFGS: 77 15:52:47 -375.542749 0.524201 BFGS: 78 15:52:47 -375.596963 0.514913 BFGS: 79 15:52:47 -375.650416 0.505598 BFGS: 80 15:52:47 -375.703112 0.496238 BFGS: 81 15:52:47 -375.755059 0.486834 BFGS: 82 15:52:48 -375.806265 0.477397 BFGS: 83 15:52:48 -375.856731 0.467925 BFGS: 84 15:52:48 -375.906461 0.458421 BFGS: 85 15:52:48 -375.955456 0.448887 BFGS: 86 15:52:48 -376.003717 0.439325 BFGS: 87 15:52:48 -376.051242 0.429737 BFGS: 88 15:52:49 -376.098031 0.420126 BFGS: 89 15:52:49 -376.144080 0.410493 BFGS: 90 15:52:49 -376.189386 0.400840 BFGS: 91 15:52:49 -376.233947 0.391170 BFGS: 92 15:52:49 -376.277756 0.381484 BFGS: 93 15:52:49 -376.320811 0.371787 BFGS: 94 15:52:49 -376.363103 0.362071 BFGS: 95 15:52:50 -376.404628 0.352345 BFGS: 96 15:52:50 -376.445379 0.342619 BFGS: 97 15:52:50 -376.485348 0.332885 BFGS: 98 15:52:50 -376.524531 0.323174 BFGS: 99 15:52:50 -376.562923 0.313575 BFGS: 100 15:52:51 -376.600524 0.304159 BFGS: 101 15:52:51 -376.637314 0.294732 BFGS: 102 15:52:52 -376.673289 0.285308 BFGS: 103 15:52:52 -376.708441 0.275889 BFGS: 104 15:52:53 -376.742765 0.266473 BFGS: 105 15:52:54 -376.776252 0.257055 BFGS: 106 15:52:55 -376.808896 0.247649 BFGS: 107 15:52:55 -376.840690 0.238255 BFGS: 108 15:52:57 -376.871623 0.228872 BFGS: 109 15:52:57 -376.901689 0.219503 BFGS: 110 15:52:58 -376.930879 0.210151 BFGS: 111 15:52:58 -376.959184 0.200818 BFGS: 112 15:53:00 -376.986594 0.191508 BFGS: 113 15:53:01 -377.013101 0.182292 BFGS: 114 15:53:02 -377.038696 0.177104 BFGS: 115 15:53:02 -377.063369 0.171613 BFGS: 116 15:53:03 -377.087111 0.165806 BFGS: 117 15:53:03 -377.109914 0.159660 BFGS: 118 15:53:03 -377.131768 0.153148 BFGS: 119 15:53:04 -377.152665 0.146231 BFGS: 120 15:53:04 -377.172600 0.138851 BFGS: 121 15:53:04 -377.191569 0.130931 BFGS: 122 15:53:05 -377.209573 0.136140 BFGS: 123 15:53:05 -377.226623 0.143757 BFGS: 124 15:53:05 -377.242751 0.151278 BFGS: 125 15:53:06 -377.258032 0.158661 BFGS: 126 15:53:06 -377.272646 0.165827 BFGS: 127 15:53:07 -377.287100 0.172595 BFGS: 128 15:53:07 -377.301872 0.177287 BFGS: 129 15:53:07 -377.314266 0.174345 BFGS: 130 15:53:08 -377.329014 0.166941 BFGS: 131 15:53:08 -377.340744 0.159322 BFGS: 132 15:53:08 -377.350488 0.151831 BFGS: 133 15:53:08 -377.358522 0.144501 BFGS: 134 15:53:08 -377.364957 0.137343 BFGS: 135 15:53:10 -377.370024 0.130540 BFGS: 136 15:53:11 -377.373762 0.136038 BFGS: 137 15:53:12 -377.381336 0.138838 BFGS: 138 15:53:12 -377.389977 0.136482 BFGS: 139 15:53:12 -377.396484 0.143142 BFGS: 140 15:53:13 -377.402249 0.149740 BFGS: 141 15:53:13 -377.407510 0.156240 BFGS: 142 15:53:14 -377.412345 0.162608 BFGS: 143 15:53:14 -377.416807 0.168813 BFGS: 144 15:53:14 -377.420954 0.174821 BFGS: 145 15:53:14 -377.424865 0.180593 BFGS: 146 15:53:15 -377.428633 0.186083 BFGS: 147 15:53:15 -377.432373 0.191235 BFGS: 148 15:53:15 -377.436223 0.195983 BFGS: 149 15:53:15 -377.440331 0.200250 BFGS: 150 15:53:15 -377.444857 0.203953 BFGS: 151 15:53:16 -377.449960 0.207000 BFGS: 152 15:53:16 -377.455788 0.209300 BFGS: 153 15:53:17 -377.462475 0.210756 BFGS: 154 15:53:17 -377.470005 0.211265 BFGS: 155 15:53:18 -377.477307 0.210848 BFGS: 156 15:53:18 -377.484546 0.209735 BFGS: 157 15:53:18 -377.491803 0.208098 BFGS: 158 15:53:18 -377.499114 0.206068 BFGS: 159 15:53:18 -377.506493 0.203747 BFGS: 160 15:53:18 -377.513940 0.201211 BFGS: 161 15:53:18 -377.521450 0.198524 BFGS: 162 15:53:19 -377.529015 0.195734 BFGS: 163 15:53:19 -377.536624 0.192881 BFGS: 164 15:53:19 -377.544267 0.189995 BFGS: 165 15:53:19 -377.551937 0.187101 BFGS: 166 15:53:19 -377.559623 0.184218 BFGS: 167 15:53:19 -377.567320 0.181361 BFGS: 168 15:53:19 -377.575021 0.178543 BFGS: 169 15:53:19 -377.582722 0.175772 BFGS: 170 15:53:19 -377.590418 0.173055 BFGS: 171 15:53:20 -377.598108 0.170396 BFGS: 172 15:53:20 -377.605790 0.167800 BFGS: 173 15:53:20 -377.613463 0.165268 BFGS: 174 15:53:20 -377.621127 0.162802 BFGS: 175 15:53:20 -377.628782 0.160402 BFGS: 176 15:53:20 -377.636431 0.158068 BFGS: 177 15:53:20 -377.644074 0.155799 BFGS: 178 15:53:20 -377.651714 0.153596 BFGS: 179 15:53:20 -377.659353 0.153779 BFGS: 180 15:53:20 -377.666994 0.157095 BFGS: 181 15:53:20 -377.674639 0.160195 BFGS: 182 15:53:20 -377.682290 0.163079 BFGS: 183 15:53:21 -377.689953 0.165749 BFGS: 184 15:53:21 -377.697628 0.168207 BFGS: 185 15:53:21 -377.705318 0.170456 BFGS: 186 15:53:21 -377.713027 0.172497 BFGS: 187 15:53:21 -377.720757 0.174334 BFGS: 188 15:53:21 -377.728508 0.175968 BFGS: 189 15:53:21 -377.736285 0.177405 BFGS: 190 15:53:21 -377.744088 0.178646 BFGS: 191 15:53:21 -377.751919 0.179697 BFGS: 192 15:53:21 -377.759782 0.180561 BFGS: 193 15:53:22 -377.767677 0.181243 BFGS: 194 15:53:22 -377.775605 0.181745 BFGS: 195 15:53:22 -377.783568 0.182073 BFGS: 196 15:53:22 -377.791567 0.182230 BFGS: 197 15:53:22 -377.799601 0.182219 BFGS: 198 15:53:22 -377.807673 0.182047 BFGS: 199 15:53:22 -377.815781 0.181715 BFGS: 200 15:53:22 -377.823927 0.181230 BFGS: 201 15:53:22 -377.832110 0.180595 BFGS: 202 15:53:22 -377.840330 0.179814 BFGS: 203 15:53:22 -377.848588 0.178893 BFGS: 204 15:53:22 -377.856882 0.177834 BFGS: 205 15:53:22 -377.865211 0.176643 BFGS: 206 15:53:22 -377.873577 0.175325 BFGS: 207 15:53:22 -377.881977 0.173882 BFGS: 208 15:53:22 -377.890410 0.172321 BFGS: 209 15:53:22 -377.898877 0.170646 BFGS: 210 15:53:22 -377.907375 0.168860 BFGS: 211 15:53:23 -377.915903 0.166969 BFGS: 212 15:53:23 -377.924461 0.164978 BFGS: 213 15:53:23 -377.933047 0.162890 BFGS: 214 15:53:23 -377.941659 0.160710 BFGS: 215 15:53:23 -377.950297 0.158443 BFGS: 216 15:53:23 -377.958957 0.156094 BFGS: 217 15:53:23 -377.967640 0.153668 BFGS: 218 15:53:23 -377.976344 0.151168 BFGS: 219 15:53:23 -377.985066 0.148599 BFGS: 220 15:53:23 -377.993805 0.145967 BFGS: 221 15:53:23 -378.002559 0.143276 BFGS: 222 15:53:23 -378.011327 0.140530 BFGS: 223 15:53:23 -378.020106 0.137735 BFGS: 224 15:53:23 -378.028896 0.134894 BFGS: 225 15:53:23 -378.037694 0.132013 BFGS: 226 15:53:23 -378.046498 0.129096 BFGS: 227 15:53:23 -378.055307 0.127271 BFGS: 228 15:53:23 -378.064119 0.128134 BFGS: 229 15:53:23 -378.072931 0.128938 BFGS: 230 15:53:24 -378.081743 0.129681 BFGS: 231 15:53:24 -378.090553 0.130364 BFGS: 232 15:53:24 -378.099358 0.130986 BFGS: 233 15:53:25 -378.108157 0.131548 BFGS: 234 15:53:25 -378.116949 0.132049 BFGS: 235 15:53:25 -378.125731 0.132490 BFGS: 236 15:53:26 -378.134502 0.132870 BFGS: 237 15:53:26 -378.143260 0.133190 BFGS: 238 15:53:26 -378.152004 0.133450 BFGS: 239 15:53:26 -378.160731 0.133650 BFGS: 240 15:53:26 -378.169441 0.133790 BFGS: 241 15:53:27 -378.178132 0.133871 BFGS: 242 15:53:27 -378.186802 0.133893 BFGS: 243 15:53:27 -378.195449 0.133857 BFGS: 244 15:53:27 -378.204073 0.133762 BFGS: 245 15:53:27 -378.212671 0.133609 BFGS: 246 15:53:27 -378.221243 0.133399 BFGS: 247 15:53:28 -378.229787 0.133132 BFGS: 248 15:53:28 -378.238301 0.132808 BFGS: 249 15:53:28 -378.246785 0.132427 BFGS: 250 15:53:28 -378.255236 0.131991 BFGS: 251 15:53:28 -378.263653 0.131499 BFGS: 252 15:53:28 -378.272036 0.130951 BFGS: 253 15:53:28 -378.280382 0.130349 BFGS: 254 15:53:28 -378.288691 0.129692 BFGS: 255 15:53:28 -378.296962 0.128981 BFGS: 256 15:53:28 -378.305192 0.128215 BFGS: 257 15:53:29 -378.313381 0.127396 BFGS: 258 15:53:29 -378.321527 0.126523 BFGS: 259 15:53:29 -378.329630 0.125597 BFGS: 260 15:53:29 -378.337687 0.124616 BFGS: 261 15:53:29 -378.345699 0.123583 BFGS: 262 15:53:29 -378.353662 0.122495 BFGS: 263 15:53:29 -378.361577 0.121354 BFGS: 264 15:53:29 -378.369441 0.120159 BFGS: 265 15:53:29 -378.377254 0.118910 BFGS: 266 15:53:29 -378.385014 0.117606 BFGS: 267 15:53:30 -378.392719 0.116247 BFGS: 268 15:53:30 -378.400369 0.114832 BFGS: 269 15:53:30 -378.407961 0.113361 BFGS: 270 15:53:30 -378.415494 0.111832 BFGS: 271 15:53:30 -378.422966 0.110245 BFGS: 272 15:53:30 -378.430376 0.108600 BFGS: 273 15:53:31 -378.437722 0.106893 BFGS: 274 15:53:31 -378.445001 0.105125 BFGS: 275 15:53:31 -378.452213 0.103294 BFGS: 276 15:53:31 -378.459354 0.101398 BFGS: 277 15:53:31 -378.466423 0.099435 BFGS: 278 15:53:31 -378.473416 0.097404 BFGS: 279 15:53:31 -378.480333 0.095302 BFGS: 280 15:53:31 -378.487168 0.093126 BFGS: 281 15:53:31 -378.493921 0.090876 BFGS: 282 15:53:31 -378.500588 0.088836 BFGS: 283 15:53:31 -378.507164 0.088848 BFGS: 284 15:53:31 -378.513648 0.088792 BFGS: 285 15:53:32 -378.520035 0.088664 BFGS: 286 15:53:32 -378.526320 0.088457 BFGS: 287 15:53:32 -378.532501 0.088163 BFGS: 288 15:53:32 -378.538571 0.087775 BFGS: 289 15:53:32 -378.544526 0.087282 BFGS: 290 15:53:32 -378.550362 0.086673 BFGS: 291 15:53:32 -378.556072 0.085935 BFGS: 292 15:53:32 -378.561651 0.085053 BFGS: 293 15:53:32 -378.567093 0.084008 BFGS: 294 15:53:32 -378.572393 0.082775 BFGS: 295 15:53:32 -378.577543 0.081327 BFGS: 296 15:53:32 -378.582540 0.079624 BFGS: 297 15:53:32 -378.587380 0.077618 BFGS: 298 15:53:32 -378.592060 0.075236 BFGS: 299 15:53:32 -378.596584 0.072374 BFGS: 300 15:53:32 -378.600967 0.068865 BFGS: 301 15:53:32 -378.605248 0.064403 BFGS: 302 15:53:33 -378.609534 0.058303 BFGS: 303 15:53:33 -378.614172 0.048160 BFGS: 304 15:53:33 -378.617825 0.039314 BFGS: 305 15:53:33 -378.621580 0.037312 BFGS: 306 15:53:33 -378.624445 0.034250 BFGS: 307 15:53:33 -378.626910 0.030514 BFGS: 308 15:53:33 -378.629044 0.026519 BFGS: 309 15:53:33 -378.630854 0.023987 BFGS: 310 15:53:33 -378.632338 0.021077 BFGS: 311 15:53:34 -378.633495 0.017693 BFGS: 312 15:53:34 -378.634341 0.018778 BFGS: 313 15:53:34 -378.634914 0.021001 BFGS: 314 15:53:34 -378.635385 0.021259 BFGS: 315 15:53:34 -378.636789 0.019364 BFGS: 316 15:53:34 -378.637931 0.021159 BFGS: 317 15:53:34 -378.638694 0.021918 BFGS: 318 15:53:35 -378.639250 0.020530 BFGS: 319 15:53:35 -378.639660 0.020510 BFGS: 320 15:53:35 -378.639958 0.020188 BFGS: 321 15:53:35 -378.640589 0.018412 BFGS: 322 15:53:35 -378.641223 0.015862 BFGS: 323 15:53:35 -378.641659 0.015159 BFGS: 324 15:53:35 -378.641892 0.014798 BFGS: 325 15:53:35 -378.642099 0.013181 BFGS: 326 15:53:35 -378.642432 0.012080 BFGS: 327 15:53:35 -378.642835 0.010210 BFGS: 328 15:53:35 -378.643172 0.011589 BFGS: 329 15:53:35 -378.643373 0.011960 BFGS: 330 15:53:35 -378.643518 0.009307 BFGS: 331 15:53:35 -378.643660 0.007405 BFGS: 332 15:53:36 -378.643772 0.005885 BFGS: 333 15:53:36 -378.643839 0.006007 BFGS: 334 15:53:36 -378.643885 0.006423 BFGS: 335 15:53:36 -378.643933 0.006048 BFGS: 336 15:53:36 -378.643979 0.005104 BFGS: 337 15:53:36 -378.644012 0.004709 BFGS: 338 15:53:36 -378.644035 0.003877 BFGS: 339 15:53:37 -378.644059 0.003849 BFGS: 340 15:53:37 -378.644090 0.004601 BFGS: 341 15:53:37 -378.644120 0.005158 BFGS: 342 15:53:37 -378.644144 0.005143 BFGS: 343 15:53:38 -378.644164 0.005339 BFGS: 344 15:53:38 -378.644187 0.005027 BFGS: 345 15:53:38 -378.644213 0.004440 BFGS: 346 15:53:38 -378.644235 0.004183 BFGS: 347 15:53:39 -378.644250 0.003868 BFGS: 348 15:53:39 -378.644260 0.003628 BFGS: 349 15:53:39 -378.644269 0.003494 BFGS: 350 15:53:39 -378.644278 0.003508 BFGS: 351 15:53:40 -378.644285 0.003664 BFGS: 352 15:53:40 -378.644291 0.003868 BFGS: 353 15:53:40 -378.644296 0.004041 BFGS: 354 15:53:40 -378.644301 0.004141 BFGS: 355 15:53:40 -378.644307 0.004117 BFGS: 356 15:53:40 -378.644314 0.003942 BFGS: 357 15:53:40 -378.644318 0.003706 BFGS: 358 15:53:40 -378.644322 0.003522 BFGS: 359 15:53:41 -378.644326 0.003399 BFGS: 360 15:53:41 -378.644331 0.003337 BFGS: 361 15:53:41 -378.644337 0.003370 BFGS: 362 15:53:42 -378.644343 0.003486 BFGS: 363 15:53:42 -378.644350 0.003620 BFGS: 364 15:53:42 -378.644357 0.003727 BFGS: 365 15:53:42 -378.644368 0.003762 BFGS: 366 15:53:42 -378.644382 0.003648 BFGS: 367 15:53:42 -378.644395 0.003384 BFGS: 368 15:53:42 -378.644406 0.003085 BFGS: 369 15:53:42 -378.644417 0.003105 BFGS: 370 15:53:42 -378.644435 0.003412 BFGS: 371 15:53:43 -378.644459 0.003895 BFGS: 372 15:53:43 -378.644482 0.004427 BFGS: 373 15:53:43 -378.644498 0.004800 BFGS: 374 15:53:43 -378.644511 0.003782 BFGS: 375 15:53:43 -378.644526 0.003327 BFGS: 376 15:53:43 -378.644539 0.002970 BFGS: 377 15:53:43 -378.644547 0.002548 BFGS: 378 15:53:43 -378.644552 0.002513 BFGS: 379 15:53:43 -378.644556 0.001956 BFGS: 380 15:53:43 -378.644562 0.001211 BFGS: 381 15:53:43 -378.644566 0.001151 BFGS: 382 15:53:43 -378.644569 0.001163 BFGS: 383 15:53:43 -378.644570 0.001098 BFGS: 384 15:53:44 -378.644571 0.000972 BFGS: 385 15:53:44 -378.644573 0.000850 BFGS: 386 15:53:44 -378.644574 0.000880 BFGS: 387 15:53:44 -378.644575 0.000892 BFGS: 388 15:53:44 -378.644575 0.000891 BFGS: 389 15:53:44 -378.644576 0.000881 BFGS: 390 15:53:44 -378.644576 0.000861 BFGS: 391 15:53:44 -378.644577 0.000836 BFGS: 392 15:53:44 -378.644577 0.000809 BFGS: 393 15:53:44 -378.644577 0.000770 BFGS: 394 15:53:44 -378.644578 0.000702 BFGS: 395 15:53:44 -378.644579 0.000612 BFGS: 396 15:53:44 -378.644580 0.000706 BFGS: 397 15:53:44 -378.644580 0.000746 BFGS: 398 15:53:44 -378.644581 0.000830 BFGS: 399 15:53:45 -378.644582 0.000847 BFGS: 400 15:53:45 -378.644583 0.000755 BFGS: 401 15:53:45 -378.644584 0.001008 BFGS: 402 15:53:45 -378.644585 0.001031 BFGS: 403 15:53:45 -378.644585 0.000829 BFGS: 404 15:53:45 -378.644586 0.000568 BFGS: 405 15:53:45 -378.644587 0.000478 BFGS: 406 15:53:45 -378.644587 0.000477 BFGS: 407 15:53:45 -378.644587 0.000441 BFGS: 408 15:53:45 -378.644587 0.000339 BFGS: 409 15:53:45 -378.644587 0.000274 BFGS: 410 15:53:45 -378.644587 0.000319 BFGS: 411 15:53:45 -378.644588 0.000293 BFGS: 412 15:53:45 -378.644588 0.000224 BFGS: 413 15:53:45 -378.644588 0.000209 BFGS: 414 15:53:45 -378.644588 0.000195 BFGS: 415 15:53:45 -378.644588 0.000232 BFGS: 416 15:53:45 -378.644588 0.000213 BFGS: 417 15:53:45 -378.644588 0.000230 BFGS: 418 15:53:46 -378.644588 0.000192 BFGS: 419 15:53:46 -378.644588 0.000134 BFGS: 420 15:53:46 -378.644588 0.000133 BFGS: 421 15:53:46 -378.644588 0.000117 BFGS: 422 15:53:46 -378.644588 0.000116 BFGS: 423 15:53:46 -378.644588 0.000100 BFGS: 424 15:53:46 -378.644588 0.000090 BFGS: 425 15:53:46 -378.644588 0.000108 BFGS: 426 15:53:46 -378.644588 0.000104 BFGS: 427 15:53:46 -378.644588 0.000085 BFGS: 428 15:53:46 -378.644588 0.000091 BFGS: 429 15:53:46 -378.644588 0.000072 BFGS: 430 15:53:46 -378.644588 0.000071 BFGS: 431 15:53:46 -378.644588 0.000063 BFGS: 432 15:53:46 -378.644588 0.000050 BFGS: 433 15:53:46 -378.644588 0.000068 BFGS: 434 15:53:46 -378.644588 0.000076 BFGS: 435 15:53:46 -378.644588 0.000058 BFGS: 436 15:53:46 -378.644588 0.000037 BFGS: 437 15:53:46 -378.644588 0.000026 BFGS: 438 15:53:46 -378.644588 0.000031 BFGS: 439 15:53:46 -378.644588 0.000037 BFGS: 440 15:53:46 -378.644588 0.000028 BFGS: 441 15:53:47 -378.644588 0.000022 BFGS: 442 15:53:47 -378.644588 0.000017 BFGS: 443 15:53:47 -378.644588 0.000016 BFGS: 444 15:53:47 -378.644588 0.000014 BFGS: 445 15:53:47 -378.644588 0.000011 BFGS: 446 15:53:47 -378.644588 0.000011 BFGS: 447 15:53:47 -378.644588 0.000009 BFGS: 448 15:53:47 -378.644588 0.000006 BFGS: 449 15:53:47 -378.644588 0.000005 BFGS: 450 15:53:47 -378.644588 0.000004 BFGS: 451 15:53:47 -378.644588 0.000004 BFGS: 452 15:53:47 -378.644588 0.000003 BFGS: 453 15:53:47 -378.644588 0.000003 BFGS: 454 15:53:47 -378.644588 0.000002 BFGS: 455 15:53:47 -378.644588 0.000002 BFGS: 456 15:53:47 -378.644588 0.000001 BFGS: 457 15:53:47 -378.644588 0.000001 BFGS: 458 15:53:47 -378.644588 0.000001 BFGS: 459 15:53:47 -378.644588 0.000001 BFGS: 460 15:53:48 -378.644588 0.000001 BFGS: 461 15:53:48 -378.644588 0.000000 BFGS: 462 15:53:48 -378.644588 0.000000 BFGS: 463 15:53:48 -378.644588 0.000000 BFGS: 464 15:53:48 -378.644588 0.000000 BFGS: 465 15:53:48 -378.644588 0.000000 BFGS: 466 15:53:48 -378.644588 0.000000 BFGS: 467 15:53:48 -378.644588 0.000000 BFGS: 468 15:53:48 -378.644588 0.000000 BFGS: 469 15:53:48 -378.644588 0.000000 BFGS: 470 15:53:48 -378.644588 0.000000 BFGS: 471 15:53:48 -378.644588 0.000000 BFGS: 472 15:53:48 -378.644588 0.000000 BFGS: 473 15:53:48 -378.644588 0.000000 BFGS: 474 15:53:48 -378.644588 0.000000 BFGS: 475 15:53:48 -378.644588 0.000000 BFGS: 476 15:53:48 -378.644588 0.000000 BFGS: 477 15:53:48 -378.644588 0.000000 BFGS: 478 15:53:48 -378.644588 0.000000 BFGS: 479 15:53:48 -378.644588 0.000000 BFGS: 480 15:53:48 -378.644588 0.000000 BFGS: 481 15:53:49 -378.644588 0.000000 BFGS: 482 15:53:49 -378.644588 0.000000 BFGS: 483 15:53:49 -378.644588 0.000000 BFGS: 484 15:53:49 -378.644588 0.000000 BFGS: 485 15:53:49 -378.644588 0.000000 BFGS: 486 15:53:49 -378.644588 0.000000 BFGS: 487 15:53:49 -378.644588 0.000000 BFGS: 488 15:53:49 -378.644588 0.000000 BFGS: 489 15:53:49 -378.644588 0.000000 BFGS: 490 15:53:49 -378.644588 0.000000 BFGS: 491 15:53:49 -378.644588 0.000000 BFGS: 492 15:53:49 -378.644588 0.000000 BFGS: 493 15:53:49 -378.644588 0.000000 BFGS: 494 15:53:49 -378.644588 0.000000 BFGS: 495 15:53:49 -378.644588 0.000000 BFGS: 496 15:53:49 -378.644588 0.000000 BFGS: 497 15:53:49 -378.644588 0.000000 BFGS: 498 15:53:49 -378.644588 0.000000 BFGS: 499 15:53:49 -378.644588 0.000000 BFGS: 500 15:53:49 -378.644588 0.000000 BFGS: 501 15:53:49 -378.644588 0.000000 BFGS: 502 15:53:49 -378.644588 0.000000 BFGS: 503 15:53:49 -378.644588 0.000000 BFGS: 504 15:53:49 -378.644588 0.000000 BFGS: 505 15:53:49 -378.644588 0.000000 BFGS: 506 15:53:49 -378.644588 0.000000 BFGS: 507 15:53:49 -378.644588 0.000000 BFGS: 508 15:53:49 -378.644588 0.000000 BFGS: 509 15:53:50 -378.644588 0.000000 BFGS: 510 15:53:50 -378.644588 0.000000 BFGS: 511 15:53:50 -378.644588 0.000000 BFGS: 512 15:53:50 -378.644588 0.000000 BFGS: 513 15:53:50 -378.644588 0.000000 BFGS: 514 15:53:50 -378.644588 0.000000 BFGS: 515 15:53:50 -378.644588 0.000000 BFGS: 516 15:53:50 -378.644588 0.000000 BFGS: 517 15:53:50 -378.644588 0.000000 BFGS: 518 15:53:50 -378.644588 0.000000 BFGS: 519 15:53:50 -378.644588 0.000000 BFGS: 520 15:53:50 -378.644588 0.000000 BFGS: 521 15:53:50 -378.644588 0.000000 BFGS: 522 15:53:50 -378.644588 0.000000 BFGS: 523 15:53:50 -378.644588 0.000000 BFGS: 524 15:53:50 -378.644588 0.000000 BFGS: 525 15:53:50 -378.644588 0.000000 BFGS: 526 15:53:50 -378.644588 0.000000 BFGS: 527 15:53:50 -378.644588 0.000000 BFGS: 528 15:53:50 -378.644588 0.000000 BFGS: 529 15:53:50 -378.644588 0.000000 BFGS: 530 15:53:50 -378.644588 0.000000 BFGS: 531 15:53:50 -378.644588 0.000000 BFGS: 532 15:53:50 -378.644588 0.000000 BFGS: 533 15:53:50 -378.644588 0.000000 BFGS: 534 15:53:50 -378.644588 0.000000 BFGS: 535 15:53:51 -378.644588 0.000000 BFGS: 536 15:53:51 -378.644588 0.000000 BFGS: 537 15:53:51 -378.644588 0.000000 BFGS: 538 15:53:51 -378.644588 0.000000 BFGS: 539 15:53:51 -378.644588 0.000000 BFGS: 540 15:53:51 -378.644588 0.000000 BFGS: 541 15:53:51 -378.644588 0.000000 BFGS: 542 15:53:51 -378.644588 0.000000 BFGS: 543 15:53:51 -378.644588 0.000000 BFGS: 544 15:53:51 -378.644588 0.000000 BFGS: 545 15:53:51 -378.644588 0.000000 BFGS: 546 15:53:51 -378.644588 0.000000 BFGS: 547 15:53:51 -378.644588 0.000000 BFGS: 548 15:53:51 -378.644588 0.000000 BFGS: 549 15:53:51 -378.644588 0.000000 BFGS: 550 15:53:51 -378.644588 0.000000 BFGS: 551 15:53:51 -378.644588 0.000000 BFGS: 552 15:53:51 -378.644588 0.000000 BFGS: 553 15:53:51 -378.644588 0.000000 BFGS: 554 15:53:51 -378.644588 0.000000 BFGS: 555 15:53:51 -378.644588 0.000000 BFGS: 556 15:53:52 -378.644588 0.000000 BFGS: 557 15:53:52 -378.644588 0.000000 BFGS: 558 15:53:52 -378.644588 0.000000 BFGS: 559 15:53:52 -378.644588 0.000000 Minimization converged after 559 steps. Maximum force component: 8.965553411118157e-09 eV/Angstrom Maximum stress component: 3.1064488728881687e-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', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co'] basis = [[0. 0.1047602 0.98454228] [0.5 0.8952398 0.48454228] [0. 0.00626331 0.84545005] [0.5 0.99373669 0.34545005] [0. 0.4032885 0.59619485] [0.5 0.5967115 0.09619485] [0. 0.0967115 0.23252279] [0.5 0.9032885 0.73252279] [0. 0.70016015 0.98286361] [0.5 0.29983985 0.48286361] [0. 0.59439601 0.23992996] [0.5 0.40560399 0.73992996] [0. 0.49373669 0.9832676 ] [0.5 0.50626331 0.4832676 ] [0. 0.59039914 0.40420734] [0.5 0.40960086 0.90420734] [0. 0.70616208 0.6828928 ] [0.5 0.29383792 0.1828928 ] [0. 0.3952398 0.84417537] [0.5 0.6047602 0.34417537] [0. 0.25 0.41435882] [0.5 0.75 0.91435882] [0. 0.79983985 0.84585404] [0.5 0.20016015 0.34585404] [0. 0.79383792 0.14582484] [0.5 0.20616208 0.64582484] [0. 0.09936531 0.67802544] [0.5 0.90063469 0.17802544] [0. 0.90960086 0.42451031] [0.5 0.09039914 0.92451031] [0. 0.90560399 0.58878769] [0.5 0.09439601 0.08878769] [0. 0.40063469 0.15069221] [0.5 0.59936531 0.65069221] [0.20861251 0.08546899 0.38991096] [0.29138749 0.91453101 0.88991096] [0.70861251 0.91453101 0.88991096] [0.79138749 0.08546899 0.38991096] [0.20522698 0.27772801 0.27676525] [0.29477302 0.72227199 0.77676525] [0.70522698 0.72227199 0.77676525] [0.79477302 0.27772801 0.27676525] [0.19674535 0.51616156 0.72853423] [0.30325465 0.48383844 0.22853423] [0.69674535 0.48383844 0.22853423] [0.80325465 0.51616156 0.72853423] [0.20861251 0.41453101 0.43880669] [0.29138749 0.58546899 0.93880669] [0.70861251 0.58546899 0.93880669] [0.79138749 0.41453101 0.43880669] [0.19783321 0.29025821 0.72240781] [0.30216679 0.70974179 0.22240781] [0.69783321 0.70974179 0.22240781] [0.80216679 0.29025821 0.72240781] [0.19793822 0.58569755 0.55544917] [0.30206178 0.41430245 0.05544917] [0.69793822 0.41430245 0.05544917] [0.80206178 0.58569755 0.55544917] [0.20522698 0.22227199 0.5519524 ] [0.29477302 0.77772801 0.0519524 ] [0.70522698 0.77772801 0.0519524 ] [0.79477302 0.22227199 0.5519524 ] [0.19674535 0.98383844 0.10018342] [0.30325465 0.01616156 0.60018342] [0.69674535 0.01616156 0.60018342] [0.80325465 0.98383844 0.10018342] [0.25227567 0.25 0.91435882] [0.24772433 0.75 0.41435882] [0.75227567 0.75 0.41435882] [0.74772433 0.25 0.91435882] [0.19793822 0.91430245 0.27326848] [0.30206178 0.08569755 0.77326848] [0.69793822 0.08569755 0.77326848] [0.80206178 0.91430245 0.27326848] [0.19783321 0.20974179 0.10630984] [0.30216679 0.79025821 0.60630984] [0.69783321 0.79025821 0.60630984] [0.80216679 0.20974179 0.10630984] [0. 0.73631486 0.51845208] [0.5 0.26368514 0.01845208] [0. 0.89737374 0.99104038] [0.5 0.10262626 0.49104038] [0. 0.07639958 0.5144658 ] [0.5 0.92360042 0.0144658 ] [0. 0.19439845 0.82584556] [0.5 0.80560155 0.32584556] [0. 0.76368514 0.31026557] [0.5 0.23631486 0.81026557] [0. 0.60262626 0.83767727] [0.5 0.39737374 0.33767727] [0. 0.42360042 0.31425185] [0.5 0.57639958 0.81425185] [0. 0.30560155 0.00287208] [0.5 0.69439845 0.50287208] [0.16282065 0.90496933 0.72780549] [0.33717935 0.09503067 0.22780549] [0.66282065 0.09503067 0.22780549] [0.83717935 0.90496933 0.72780549] [0.16282065 0.59503067 0.10091216] [0.33717935 0.40496933 0.60091216] [0.66282065 0.40496933 0.60091216] [0.83717935 0.59503067 0.10091216]] cellpar = Cell([7.826924815680672, 13.185280364276762, 16.097720985866754]) forces = [[-9.64742968e-32 3.96672467e-09 5.32705983e-09] [ 0.00000000e+00 -3.96672467e-09 5.32705983e-09] [ 0.00000000e+00 -5.96862261e-10 1.28586203e-09] [ 0.00000000e+00 5.96862261e-10 1.28586203e-09] [ 7.71794374e-31 6.93076524e-09 -1.31653859e-09] [ 0.00000000e+00 -6.93076524e-09 -1.31653859e-09] [ 0.00000000e+00 -8.96555341e-09 6.24351488e-10] [ 0.00000000e+00 8.96555341e-09 6.24351488e-10] [-3.85897187e-31 -3.88418911e-10 -1.71879005e-09] [ 0.00000000e+00 3.88418911e-10 -1.71879005e-09] [ 0.00000000e+00 -2.94094835e-09 -5.60451398e-10] [ 0.00000000e+00 2.94094835e-09 -5.60451398e-10] [ 7.71794374e-31 -1.79718497e-09 -4.00407503e-09] [ 0.00000000e+00 1.79718497e-09 -4.00407503e-09] [-7.71794374e-31 3.03794944e-09 1.77618653e-09] [ 1.54358875e-30 -3.03794944e-09 1.77618653e-09] [-3.85897187e-31 -6.28582533e-09 -2.18588875e-09] [ 0.00000000e+00 6.28582533e-09 -2.18588875e-09] [ 4.82371484e-32 -5.69753202e-09 -4.46386521e-09] [ 0.00000000e+00 5.69753202e-09 -4.46386521e-09] [-3.85897187e-31 6.83657996e-10 -1.44426334e-09] [ 0.00000000e+00 -6.83657996e-10 -1.44426334e-09] [ 0.00000000e+00 2.09473159e-09 7.15576326e-10] [ 0.00000000e+00 -2.09473159e-09 7.15576326e-10] [ 9.64742968e-31 3.48892747e-09 5.55117829e-10] [ 0.00000000e+00 -3.48892747e-09 5.55117829e-10] [ 7.71794374e-31 3.47428028e-09 -4.23604726e-09] [-1.54358875e-30 -3.47428028e-09 -4.23604726e-09] [-3.85897187e-31 -9.43217878e-10 -3.65653353e-11] [ 0.00000000e+00 9.43217878e-10 -3.65653353e-11] [ 7.71794374e-31 5.20043323e-09 -1.93779065e-09] [ 0.00000000e+00 -5.20043323e-09 -1.93779065e-09] [ 7.71794374e-31 -4.88139980e-09 3.22087578e-09] [-1.54358875e-30 4.88139980e-09 3.22087578e-09] [-4.30008603e-09 -4.57170139e-09 -2.67933213e-09] [ 4.30008603e-09 4.57170139e-09 -2.67933213e-09] [-4.30008603e-09 4.57170139e-09 -2.67933213e-09] [ 4.30008603e-09 -4.57170139e-09 -2.67933213e-09] [ 1.14709650e-09 -1.51746251e-10 5.47983285e-09] [-1.14709650e-09 1.51746251e-10 5.47983285e-09] [ 1.14709650e-09 1.51746251e-10 5.47983285e-09] [-1.14709650e-09 -1.51746251e-10 5.47983285e-09] [ 5.40858730e-10 -3.53450156e-09 2.09926215e-09] [-5.40858730e-10 3.53450156e-09 2.09926215e-09] [ 5.40858730e-10 3.53450156e-09 2.09926215e-09] [-5.40858730e-10 -3.53450156e-09 2.09926215e-09] [-5.09775602e-09 4.12994585e-09 2.10043322e-09] [ 5.09775602e-09 -4.12994585e-09 2.10043322e-09] [-5.09775602e-09 -4.12994585e-09 2.10043322e-09] [ 5.09775602e-09 4.12994585e-09 2.10043322e-09] [ 1.60256123e-09 -1.77107217e-10 -5.82946623e-09] [-1.60256123e-09 1.77107217e-10 -5.82946623e-09] [ 1.60256123e-09 1.77107217e-10 -5.82946623e-09] [-1.60256123e-09 -1.77107217e-10 -5.82946623e-09] [ 6.77774862e-10 1.45796260e-09 -1.75392346e-09] [-6.77774862e-10 -1.45796260e-09 -1.75392346e-09] [ 6.77774862e-10 -1.45796260e-09 -1.75392346e-09] [-6.77774862e-10 1.45796260e-09 -1.75392346e-09] [ 3.65270340e-09 1.17103741e-09 -3.50663959e-09] [-3.65270340e-09 -1.17103741e-09 -3.50663959e-09] [ 3.65270340e-09 -1.17103741e-09 -3.50663959e-09] [-3.65270340e-09 1.17103741e-09 -3.50663959e-09] [ 2.78824921e-09 3.30755690e-09 -3.51000497e-09] [-2.78824921e-09 -3.30755690e-09 -3.51000497e-09] [ 2.78824921e-09 -3.30755690e-09 -3.51000497e-09] [-2.78824921e-09 3.30755690e-09 -3.51000497e-09] [-5.79888838e-09 -3.79128912e-09 9.90265579e-11] [ 5.79888838e-09 3.79128912e-09 9.90265579e-11] [-5.79888838e-09 3.79128912e-09 9.90265579e-11] [ 5.79888838e-09 -3.79128912e-09 9.90265579e-11] [ 1.64618466e-09 -5.02547729e-11 1.22552673e-10] [-1.64618466e-09 5.02547729e-11 1.22552673e-10] [ 1.64618466e-09 5.02547729e-11 1.22552673e-10] [-1.64618466e-09 -5.02547729e-11 1.22552673e-10] [-3.43423210e-10 3.03164768e-09 5.10527211e-09] [ 3.43423210e-10 -3.03164768e-09 5.10527211e-09] [-3.43423210e-10 -3.03164768e-09 5.10527211e-09] [ 3.43423210e-10 3.03164768e-09 5.10527211e-09] [ 0.00000000e+00 1.68748957e-09 1.34511881e-09] [ 0.00000000e+00 -1.68748957e-09 1.34511881e-09] [ 0.00000000e+00 5.05595790e-10 -1.14004117e-10] [ 0.00000000e+00 -5.05595790e-10 -1.14004117e-10] [ 1.54358875e-30 -7.52582553e-10 1.80553774e-09] [ 0.00000000e+00 7.52582553e-10 1.80553774e-09] [ 0.00000000e+00 -2.20235450e-09 -5.19382687e-09] [ 0.00000000e+00 2.20235450e-09 -5.19382687e-09] [ 7.71794374e-31 -6.70142968e-09 1.03906599e-09] [ 0.00000000e+00 6.70142968e-09 1.03906599e-09] [ 1.92948594e-31 -6.32507471e-10 -1.67766019e-10] [ 0.00000000e+00 6.32507471e-10 -1.67766019e-10] [ 1.03709869e-30 -5.91378227e-09 2.17191374e-09] [ 0.00000000e+00 5.91378227e-09 2.17191374e-09] [ 0.00000000e+00 6.67454347e-09 6.19808513e-09] [ 0.00000000e+00 -6.67454347e-09 6.19808513e-09] [-2.80511166e-09 3.38516785e-10 2.52308763e-09] [ 2.80511166e-09 -3.38516785e-10 2.52308763e-09] [-2.80511166e-09 -3.38516785e-10 2.52308763e-09] [ 2.80511166e-09 3.38516785e-10 2.52308763e-09] [-1.99139973e-09 1.13513303e-09 4.07460299e-10] [ 1.99139973e-09 -1.13513303e-09 4.07460299e-10] [-1.99139973e-09 -1.13513303e-09 4.07460299e-10] [ 1.99139973e-09 1.13513303e-09 4.07460299e-10]] stress = [-2.26761090e-11 -7.65442150e-12 -3.10644887e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.7122018433312625 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A13B4_oP102_31_17a11b_8a2b, while relaxed is A13B4_oP102_58_af8g5h_4gh. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.