element(s): ['Al', 'Cu', 'Fe'] AFLOW prototype label: A7B2C_tP40_128_egi_h_e Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.3157', '2.3350064', '0.13460442', '0.29959726', '0.1649972', '0.27156883', '0.085586491', '0.20627523', '0.41594935', '0.1005673'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Cu', 'Fe'] representative atom coordinates = [[0. 0. 0.13460442] [0.1649972 0.6649972 0.25 ] [0.20627523 0.41594935 0.1005673 ] [0.27156883 0.08558649 0. ] [0. 0. 0.29959726]] spacegroup = 128 cell = [[6.3157, 0, 0], [0, 6.3157, 0], [0, 0, 14.7472]] ========================================= Step Time Energy fmax BFGS: 0 16:53:44 -523.667184 13.210304 BFGS: 1 16:53:45 -526.903177 13.219932 BFGS: 2 16:53:45 -529.580747 13.250752 BFGS: 3 16:53:46 -532.138222 13.244008 BFGS: 4 16:53:47 -534.688255 13.229010 BFGS: 5 16:53:48 -537.246699 13.207410 BFGS: 6 16:53:48 -539.803401 13.175645 BFGS: 7 16:53:48 -542.356604 13.134913 BFGS: 8 16:53:49 -544.906214 13.086653 BFGS: 9 16:53:49 -547.453413 13.031830 BFGS: 10 16:53:50 -549.993865 12.965258 BFGS: 11 16:53:50 -552.528393 12.894385 BFGS: 12 16:53:50 -555.056742 12.812994 BFGS: 13 16:53:50 -557.577225 12.724918 BFGS: 14 16:53:51 -560.090408 12.631236 BFGS: 15 16:53:51 -562.597633 12.534988 BFGS: 16 16:53:52 -565.102040 12.440915 BFGS: 17 16:53:52 -567.603233 12.342969 BFGS: 18 16:53:53 -570.100868 12.236191 BFGS: 19 16:53:53 -572.599430 12.132393 BFGS: 20 16:53:53 -575.100789 12.033351 BFGS: 21 16:53:54 -577.603475 11.925823 BFGS: 22 16:53:54 -580.112545 11.819112 BFGS: 23 16:53:55 -582.628737 11.717603 BFGS: 24 16:53:55 -585.150046 11.613638 BFGS: 25 16:53:56 -587.676653 11.511013 BFGS: 26 16:53:56 -590.206585 11.417288 BFGS: 27 16:53:57 -592.737461 11.313114 BFGS: 28 16:53:57 -595.265072 11.210788 BFGS: 29 16:53:57 -597.786778 11.110778 BFGS: 30 16:53:58 -600.298514 11.017316 BFGS: 31 16:53:58 -602.796759 10.917961 BFGS: 32 16:53:59 -605.275549 10.818979 BFGS: 33 16:53:59 -607.731018 10.729479 BFGS: 34 16:54:00 -610.155801 10.631089 BFGS: 35 16:54:00 -612.546809 10.535916 BFGS: 36 16:54:01 -614.899878 10.437356 BFGS: 37 16:54:01 -617.210097 10.338398 BFGS: 38 16:54:02 -619.473642 10.238452 BFGS: 39 16:54:02 -621.687166 10.137455 BFGS: 40 16:54:03 -623.847379 10.034854 BFGS: 41 16:54:03 -625.951755 9.930484 BFGS: 42 16:54:04 -627.997942 9.823817 BFGS: 43 16:54:04 -629.983722 9.714723 BFGS: 44 16:54:04 -631.908239 9.604683 BFGS: 45 16:54:05 -633.769663 9.492487 BFGS: 46 16:54:05 -635.566325 9.375831 BFGS: 47 16:54:06 -637.297913 9.253762 BFGS: 48 16:54:06 -638.963799 9.127474 BFGS: 49 16:54:07 -640.564125 8.998428 BFGS: 50 16:54:07 -642.100029 8.868412 BFGS: 51 16:54:08 -643.571082 8.737443 BFGS: 52 16:54:08 -644.979032 8.593774 BFGS: 53 16:54:08 -646.323015 8.448060 BFGS: 54 16:54:09 -647.604187 8.295720 BFGS: 55 16:54:09 -648.824888 8.138574 BFGS: 56 16:54:09 -649.986234 7.975834 BFGS: 57 16:54:10 -651.088824 7.812370 BFGS: 58 16:54:10 -652.135396 7.640484 BFGS: 59 16:54:11 -653.125724 7.465276 BFGS: 60 16:54:11 -654.062727 7.286210 BFGS: 61 16:54:12 -654.946633 7.104017 BFGS: 62 16:54:12 -655.780726 6.915906 BFGS: 63 16:54:13 -656.564954 6.736580 BFGS: 64 16:54:14 -657.302020 6.555492 BFGS: 65 16:54:14 -657.992134 6.359865 BFGS: 66 16:54:15 -658.638969 6.160799 BFGS: 67 16:54:15 -659.242852 5.959888 BFGS: 68 16:54:16 -659.806715 5.759257 BFGS: 69 16:54:16 -660.331502 5.555308 BFGS: 70 16:54:17 -660.819678 5.350314 BFGS: 71 16:54:18 -661.272493 5.144856 BFGS: 72 16:54:19 -661.692144 4.939173 BFGS: 73 16:54:19 -662.080058 4.733826 BFGS: 74 16:54:20 -662.438420 4.529940 BFGS: 75 16:54:20 -662.768759 4.326129 BFGS: 76 16:54:21 -663.073072 4.132110 BFGS: 77 16:54:22 -663.352831 3.932633 BFGS: 78 16:54:23 -663.609994 3.734258 BFGS: 79 16:54:24 -663.845838 3.538387 BFGS: 80 16:54:24 -664.062171 3.345238 BFGS: 81 16:54:25 -664.260475 3.163473 BFGS: 82 16:54:25 -664.443009 2.976821 BFGS: 83 16:54:26 -664.610415 2.793618 BFGS: 84 16:54:26 -664.764690 2.622551 BFGS: 85 16:54:26 -664.906614 2.446870 BFGS: 86 16:54:26 -665.037696 2.279346 BFGS: 87 16:54:26 -665.159281 2.112849 BFGS: 88 16:54:26 -665.272317 1.949948 BFGS: 89 16:54:26 -665.377650 1.791210 BFGS: 90 16:54:26 -665.476443 1.636991 BFGS: 91 16:54:26 -665.569262 1.486972 BFGS: 92 16:54:26 -665.657199 1.341497 BFGS: 93 16:54:26 -665.740587 1.200101 BFGS: 94 16:54:26 -665.820386 1.244579 BFGS: 95 16:54:26 -665.896787 1.331542 BFGS: 96 16:54:26 -665.970569 1.416128 BFGS: 97 16:54:27 -666.041876 1.492405 BFGS: 98 16:54:27 -666.111279 1.565640 BFGS: 99 16:54:27 -666.178904 1.631719 BFGS: 100 16:54:27 -666.245134 1.694260 BFGS: 101 16:54:27 -666.310070 1.750578 BFGS: 102 16:54:27 -666.373957 1.803178 BFGS: 103 16:54:27 -666.436869 1.850230 BFGS: 104 16:54:27 -666.498952 1.893607 BFGS: 105 16:54:27 -666.560263 1.934478 BFGS: 106 16:54:28 -666.621165 1.967011 BFGS: 107 16:54:28 -666.681316 1.997782 BFGS: 108 16:54:28 -666.740878 2.025448 BFGS: 109 16:54:28 -666.799954 2.052337 BFGS: 110 16:54:28 -666.858451 2.073439 BFGS: 111 16:54:28 -666.916346 2.090067 BFGS: 112 16:54:28 -666.973612 2.104101 BFGS: 113 16:54:28 -667.030335 2.113075 BFGS: 114 16:54:28 -667.086537 2.119727 BFGS: 115 16:54:28 -667.141818 2.123520 BFGS: 116 16:54:28 -667.196554 2.126005 BFGS: 117 16:54:28 -667.250384 2.125721 BFGS: 118 16:54:28 -667.303464 2.123432 BFGS: 119 16:54:28 -667.355821 2.120079 BFGS: 120 16:54:28 -667.407405 2.112740 BFGS: 121 16:54:29 -667.458235 2.104186 BFGS: 122 16:54:29 -667.508161 2.091879 BFGS: 123 16:54:29 -667.557229 2.076835 BFGS: 124 16:54:29 -667.605513 2.059738 BFGS: 125 16:54:29 -667.652702 2.041639 BFGS: 126 16:54:29 -667.698963 2.022143 BFGS: 127 16:54:29 -667.744348 2.000877 BFGS: 128 16:54:29 -667.788841 1.981047 BFGS: 129 16:54:30 -667.832472 1.957545 BFGS: 130 16:54:30 -667.875303 1.930334 BFGS: 131 16:54:31 -667.917074 1.904204 BFGS: 132 16:54:31 -667.957978 1.876188 BFGS: 133 16:54:32 -667.997764 1.854646 BFGS: 134 16:54:32 -668.036912 1.831977 BFGS: 135 16:54:32 -668.075471 1.809947 BFGS: 136 16:54:33 -668.113441 1.787288 BFGS: 137 16:54:33 -668.151023 1.764914 BFGS: 138 16:54:34 -668.187925 1.747137 BFGS: 139 16:54:34 -668.224476 1.730721 BFGS: 140 16:54:35 -668.260671 1.711701 BFGS: 141 16:54:35 -668.296536 1.694277 BFGS: 142 16:54:36 -668.332105 1.677170 BFGS: 143 16:54:36 -668.367422 1.661910 BFGS: 144 16:54:37 -668.402525 1.647335 BFGS: 145 16:54:37 -668.437683 1.630751 BFGS: 146 16:54:38 -668.473128 1.619271 BFGS: 147 16:54:38 -668.508554 1.621481 BFGS: 148 16:54:38 -668.545128 1.611482 BFGS: 149 16:54:39 -668.582046 1.605084 BFGS: 150 16:54:39 -668.619255 1.596998 BFGS: 151 16:54:39 -668.656584 1.590518 BFGS: 152 16:54:40 -668.694277 1.584468 BFGS: 153 16:54:40 -668.732421 1.579531 BFGS: 154 16:54:40 -668.771204 1.574820 BFGS: 155 16:54:41 -668.810709 1.570918 BFGS: 156 16:54:41 -668.851172 1.569967 BFGS: 157 16:54:42 -668.892925 1.566334 BFGS: 158 16:54:43 -668.936035 1.564486 BFGS: 159 16:54:43 -668.980757 1.559756 BFGS: 160 16:54:44 -669.026892 1.555625 BFGS: 161 16:54:44 -669.074497 1.554740 BFGS: 162 16:54:44 -669.123738 1.551431 BFGS: 163 16:54:45 -669.174429 1.550517 BFGS: 164 16:54:45 -669.226733 1.547510 BFGS: 165 16:54:46 -669.280622 1.542637 BFGS: 166 16:54:46 -669.336261 1.553241 BFGS: 167 16:54:47 -669.393747 1.568386 BFGS: 168 16:54:47 -669.453031 1.591597 BFGS: 169 16:54:47 -669.514462 1.607041 BFGS: 170 16:54:48 -669.577442 1.623970 BFGS: 171 16:54:48 -669.642398 1.639252 BFGS: 172 16:54:48 -669.708813 1.656175 BFGS: 173 16:54:49 -669.777814 1.667978 BFGS: 174 16:54:49 -669.845693 1.676744 BFGS: 175 16:54:50 -669.919673 1.694901 BFGS: 176 16:54:50 -669.984211 1.692485 BFGS: 177 16:54:51 -670.058384 1.703674 BFGS: 178 16:54:51 -670.139658 1.720661 BFGS: 179 16:54:52 -670.221755 1.732855 BFGS: 180 16:54:52 -670.305792 1.745405 BFGS: 181 16:54:53 -670.391616 1.757731 BFGS: 182 16:54:53 -670.479511 1.769225 BFGS: 183 16:54:54 -670.569445 1.780719 BFGS: 184 16:54:54 -670.661272 1.791114 BFGS: 185 16:54:55 -670.754782 1.801425 BFGS: 186 16:54:55 -670.850390 1.811337 BFGS: 187 16:54:56 -670.947700 1.820337 BFGS: 188 16:54:56 -671.047100 1.828710 BFGS: 189 16:54:57 -671.148614 1.835467 BFGS: 190 16:54:58 -671.252305 1.844546 BFGS: 191 16:54:58 -671.357647 1.852175 BFGS: 192 16:54:58 -671.464741 1.862200 BFGS: 193 16:54:59 -671.573864 1.867875 BFGS: 194 16:54:59 -671.684875 1.873666 BFGS: 195 16:55:00 -671.798351 1.873286 BFGS: 196 16:55:00 -671.913843 1.878844 BFGS: 197 16:55:00 -672.031253 1.883940 BFGS: 198 16:55:01 -672.150061 1.888415 BFGS: 199 16:55:01 -672.270375 1.891686 BFGS: 200 16:55:01 -672.392223 1.895675 BFGS: 201 16:55:01 -672.515442 1.899968 BFGS: 202 16:55:02 -672.640117 1.902586 BFGS: 203 16:55:02 -672.766130 1.906176 BFGS: 204 16:55:02 -672.893608 1.908276 BFGS: 205 16:55:02 -673.022101 1.909228 BFGS: 206 16:55:03 -673.151739 1.911312 BFGS: 207 16:55:03 -673.282555 1.911345 BFGS: 208 16:55:03 -673.414493 1.913230 BFGS: 209 16:55:03 -673.547154 1.911806 BFGS: 210 16:55:04 -673.681050 1.921501 BFGS: 211 16:55:04 -673.810341 1.881670 BFGS: 212 16:55:04 -673.944687 1.874109 BFGS: 213 16:55:05 -674.082661 1.876693 BFGS: 214 16:55:05 -674.220693 1.879536 BFGS: 215 16:55:05 -674.358598 1.880830 BFGS: 216 16:55:06 -674.496504 1.881843 BFGS: 217 16:55:06 -674.634497 1.882356 BFGS: 218 16:55:06 -674.772057 1.882109 BFGS: 219 16:55:06 -674.909430 1.881714 BFGS: 220 16:55:06 -675.046195 1.880505 BFGS: 221 16:55:07 -675.182617 1.878768 BFGS: 222 16:55:07 -675.318495 1.877213 BFGS: 223 16:55:08 -675.453929 1.874424 BFGS: 224 16:55:08 -675.588247 1.870632 BFGS: 225 16:55:08 -675.721861 1.866512 BFGS: 226 16:55:09 -675.854267 1.861593 BFGS: 227 16:55:09 -675.985580 1.857281 BFGS: 228 16:55:10 -676.115367 1.851385 BFGS: 229 16:55:10 -676.243883 1.847597 BFGS: 230 16:55:11 -676.370427 1.837769 BFGS: 231 16:55:11 -676.495438 1.829142 BFGS: 232 16:55:11 -676.618152 1.819836 BFGS: 233 16:55:12 -676.738952 1.810140 BFGS: 234 16:55:12 -676.857246 1.799442 BFGS: 235 16:55:12 -676.973137 1.788040 BFGS: 236 16:55:13 -677.086006 1.775553 BFGS: 237 16:55:13 -677.196038 1.762329 BFGS: 238 16:55:13 -677.302632 1.747785 BFGS: 239 16:55:14 -677.405944 1.742503 BFGS: 240 16:55:14 -677.505332 1.784155 BFGS: 241 16:55:15 -677.600846 1.807419 BFGS: 242 16:55:15 -677.692038 1.844426 BFGS: 243 16:55:16 -677.779046 1.864253 BFGS: 244 16:55:16 -677.861370 1.892616 BFGS: 245 16:55:16 -677.938589 1.903323 BFGS: 246 16:55:16 -678.010353 1.924221 BFGS: 247 16:55:17 -678.076493 1.924179 BFGS: 248 16:55:17 -678.136823 1.930486 BFGS: 249 16:55:17 -678.191056 1.911890 BFGS: 250 16:55:17 -678.239114 1.901724 BFGS: 251 16:55:17 -678.281922 1.850449 BFGS: 252 16:55:17 -678.319489 1.809426 BFGS: 253 16:55:17 -678.351720 1.685202 BFGS: 254 16:55:17 -678.385595 1.587815 BFGS: 255 16:55:17 -678.429859 1.239315 BFGS: 256 16:55:17 -678.478648 1.103466 BFGS: 257 16:55:18 -678.504345 0.858382 BFGS: 258 16:55:18 -678.519204 0.860570 BFGS: 259 16:55:18 -678.526763 0.872887 BFGS: 260 16:55:18 -678.532649 0.857388 BFGS: 261 16:55:18 -678.546849 0.787132 BFGS: 262 16:55:18 -678.559679 0.668229 BFGS: 263 16:55:18 -678.567297 0.601808 BFGS: 264 16:55:18 -678.568933 0.615688 BFGS: 265 16:55:18 -678.569484 0.606958 BFGS: 266 16:55:18 -678.569799 0.596429 BFGS: 267 16:55:18 -678.570038 0.590857 BFGS: 268 16:55:18 -678.570354 0.584586 BFGS: 269 16:55:18 -678.570650 0.581270 BFGS: 270 16:55:18 -678.571031 0.578472 BFGS: 271 16:55:18 -678.571582 0.575778 BFGS: 272 16:55:18 -678.572457 0.554034 BFGS: 273 16:55:18 -678.573332 0.525347 BFGS: 274 16:55:18 -678.573784 0.515570 BFGS: 275 16:55:18 -678.573936 0.507223 BFGS: 276 16:55:18 -678.573976 0.506919 BFGS: 277 16:55:19 -678.573990 0.506013 BFGS: 278 16:55:19 -678.574133 0.503689 BFGS: 279 16:55:19 -678.574308 0.503390 BFGS: 280 16:55:19 -678.574976 0.542373 BFGS: 281 16:55:19 -678.576518 0.597646 BFGS: 282 16:55:19 -678.580780 0.694662 BFGS: 283 16:55:19 -678.591795 0.841852 BFGS: 284 16:55:19 -678.619825 1.067262 BFGS: 285 16:55:19 -678.697503 1.443007 BFGS: 286 16:55:19 -678.844613 1.861005 BFGS: 287 16:55:19 -678.978841 2.051264 BFGS: 288 16:55:19 -679.158029 1.682737 BFGS: 289 16:55:19 -679.294484 0.965688 BFGS: 290 16:55:19 -679.357095 0.131102 BFGS: 291 16:55:19 -679.359750 0.089772 BFGS: 292 16:55:19 -679.360464 0.025252 BFGS: 293 16:55:19 -679.360522 0.017525 BFGS: 294 16:55:19 -679.360561 0.012615 BFGS: 295 16:55:19 -679.359270 0.097018 BFGS: 296 16:55:19 -679.360668 0.014991 BFGS: 297 16:55:19 -679.360683 0.010981 BFGS: 298 16:55:19 -679.360695 0.003140 BFGS: 299 16:55:19 -679.360696 0.001913 BFGS: 300 16:55:19 -679.360697 0.000128 BFGS: 301 16:55:20 -679.360697 0.000062 BFGS: 302 16:55:20 -679.360697 0.000001 BFGS: 303 16:55:20 -679.360697 0.000000 BFGS: 304 16:55:20 -679.360697 0.000000 BFGS: 305 16:55:20 -679.360697 0.000000 Minimization converged after 305 steps. Maximum force component: 6.453402146335969e-09 eV/Angstrom Maximum stress component: 3.7516609564611983e-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', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 1.11279337e-32 1.22492417e-01] [5.00000000e-01 5.00000000e-01 3.77507583e-01] [0.00000000e+00 0.00000000e+00 8.77507583e-01] [5.00000000e-01 5.00000000e-01 6.22492417e-01] [1.71302941e-01 6.71302941e-01 2.50000000e-01] [8.28697059e-01 3.28697059e-01 2.50000000e-01] [3.28697059e-01 1.71302941e-01 2.50000000e-01] [6.71302941e-01 8.28697059e-01 2.50000000e-01] [8.28697059e-01 3.28697059e-01 7.50000000e-01] [1.71302941e-01 6.71302941e-01 7.50000000e-01] [6.71302941e-01 8.28697059e-01 7.50000000e-01] [3.28697059e-01 1.71302941e-01 7.50000000e-01] [1.27929973e-01 3.80494197e-01 1.31219172e-01] [8.72070027e-01 6.19505803e-01 1.31219172e-01] [6.19505803e-01 1.27929973e-01 1.31219172e-01] [3.80494197e-01 8.72070027e-01 1.31219172e-01] [3.72070027e-01 8.80494197e-01 3.68780828e-01] [6.27929973e-01 1.19505803e-01 3.68780828e-01] [8.80494197e-01 6.27929973e-01 3.68780828e-01] [1.19505803e-01 3.72070027e-01 3.68780828e-01] [8.72070027e-01 6.19505803e-01 8.68780828e-01] [1.27929973e-01 3.80494197e-01 8.68780828e-01] [3.80494197e-01 8.72070027e-01 8.68780828e-01] [6.19505803e-01 1.27929973e-01 8.68780828e-01] [6.27929973e-01 1.19505803e-01 6.31219172e-01] [3.72070027e-01 8.80494197e-01 6.31219172e-01] [1.19505803e-01 3.72070027e-01 6.31219172e-01] [8.80494197e-01 6.27929973e-01 6.31219172e-01] [3.15865356e-01 1.59947509e-01 0.00000000e+00] [6.84134644e-01 8.40052491e-01 0.00000000e+00] [8.40052491e-01 3.15865356e-01 1.09908008e-32] [1.59947509e-01 6.84134644e-01 2.93088021e-32] [1.84134644e-01 6.59947509e-01 5.00000000e-01] [8.15865356e-01 3.40052491e-01 5.00000000e-01] [6.59947509e-01 8.15865356e-01 5.00000000e-01] [3.40052491e-01 1.84134644e-01 5.00000000e-01] [3.61970416e-33 0.00000000e+00 3.69491738e-01] [5.00000000e-01 5.00000000e-01 1.30508262e-01] [1.51336071e-34 7.41862244e-32 6.30508262e-01] [5.00000000e-01 5.00000000e-01 8.69491738e-01]] cellpar = Cell([[6.645951723746058, -1.3899730702910502e-35, 4.115022502006453e-31], [1.5601120374901234e-35, 6.645951723746058, 3.084380811567353e-16], [3.4215974954435686e-31, 7.906537608913855e-16, 10.093310492034744]]) forces = [[-3.27670718e-31 1.10164639e-25 1.40634571e-09] [-4.76746353e-41 -1.10165295e-25 -1.40634571e-09] [ 3.27670718e-31 -1.10164639e-25 -1.40634571e-09] [ 4.76746353e-41 1.10163984e-25 1.40634571e-09] [ 3.46142158e-09 3.46142158e-09 1.60644295e-25] [-3.46142158e-09 -3.46142158e-09 -1.60692068e-25] [-3.46142158e-09 3.46142158e-09 1.60644295e-25] [ 3.46142158e-09 -3.46142158e-09 -1.60612446e-25] [-3.46142158e-09 -3.46142158e-09 -1.60628371e-25] [ 3.46142158e-09 3.46142158e-09 1.60700031e-25] [ 3.46142158e-09 -3.46142158e-09 -1.60657234e-25] [-3.46142158e-09 3.46142158e-09 1.60590550e-25] [ 7.71165473e-10 1.70594972e-09 -9.91201011e-10] [-7.71165473e-10 -1.70594972e-09 -9.91201011e-10] [-1.70594972e-09 7.71165473e-10 -9.91201011e-10] [ 1.70594972e-09 -7.71165473e-10 -9.91201011e-10] [-7.71165473e-10 1.70594972e-09 9.91201011e-10] [ 7.71165473e-10 -1.70594972e-09 9.91201011e-10] [ 1.70594972e-09 7.71165473e-10 9.91201011e-10] [-1.70594972e-09 -7.71165473e-10 9.91201011e-10] [-7.71165473e-10 -1.70594972e-09 9.91201011e-10] [ 7.71165473e-10 1.70594972e-09 9.91201011e-10] [ 1.70594972e-09 -7.71165473e-10 9.91201011e-10] [-1.70594972e-09 7.71165473e-10 9.91201011e-10] [ 7.71165473e-10 -1.70594972e-09 -9.91201011e-10] [-7.71165473e-10 1.70594972e-09 -9.91201011e-10] [-1.70594972e-09 -7.71165473e-10 -9.91201011e-10] [ 1.70594972e-09 7.71165473e-10 -9.91201011e-10] [ 6.45340215e-09 -4.29285968e-09 -1.99231270e-25] [-6.45340215e-09 4.29285968e-09 1.99231270e-25] [ 4.29285968e-09 6.45340215e-09 2.99501871e-25] [-4.29285968e-09 -6.45340215e-09 -2.99501871e-25] [-6.45340215e-09 -4.29285968e-09 -1.99231270e-25] [ 6.45340215e-09 4.29285968e-09 1.99231270e-25] [-4.29285968e-09 6.45340215e-09 2.99501871e-25] [ 4.29285968e-09 -6.45340215e-09 -2.99501871e-25] [-4.31811078e-41 -9.97817696e-26 -1.27379193e-09] [ 4.31811078e-41 9.97817696e-26 1.27379193e-09] [ 4.31811078e-41 9.97817696e-26 1.27379193e-09] [-4.31811078e-41 -9.97817696e-26 -1.27379193e-09]] stress = [3.75166096e-11 3.75166096e-11 2.61504028e-11 2.18739328e-28 7.72885611e-43 1.71615954e-58] energy per atom = -16.984017416507918 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0