element(s): ['C', 'Si'] AFLOW prototype label: AB_hP36_156_8a5b5c_8a5b5c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28', 'z29', 'z30', 'z31', 'z32', 'z33', 'z34', 'z35', 'z36'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0939', '14.727528', '0.097173129', '0.20828436', '0.31939456', '0.43050707', '0.54161674', '0.65272563', '0.76389665', '0.98607212', '0.94439838', '0.722225', '0.61108751', '0.49997312', '0.38885955', '0.27774817', '0.16663876', '0.055529197', '0.87509158', '0.041760924', '0.26398337', '0.48620572', '0.70842417', '0.22220372', '0.44442599', '0.99998379', '0.66665165', '0.83331663', '0.59731516', '0.81940175', '0.37509487', '0.15287279', '0.93056624', '0.11109456', '0.33331393', '0.55554072', '0.77773395', '0.88888856'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.09717313] [0. 0. 0.20828436] [0. 0. 0.31939456] [0. 0. 0.43050707] [0. 0. 0.54161674] [0. 0. 0.65272563] [0. 0. 0.76389665] [0. 0. 0.98607212] [0.33333333 0.66666667 0.87509158] [0.33333333 0.66666667 0.04176092] [0.33333333 0.66666667 0.26398337] [0.33333333 0.66666667 0.48620572] [0.33333333 0.66666667 0.70842417] [0.66666667 0.33333333 0.59731516] [0.66666667 0.33333333 0.81940175] [0.66666667 0.33333333 0.37509487] [0.66666667 0.33333333 0.15287279] [0.66666667 0.33333333 0.93056624] [0. 0. 0.94439838] [0. 0. 0.722225 ] [0. 0. 0.61108751] [0. 0. 0.49997312] [0. 0. 0.38885955] [0. 0. 0.27774817] [0. 0. 0.16663876] [0. 0. 0.0555292 ] [0.33333333 0.66666667 0.22220372] [0.33333333 0.66666667 0.44442599] [0.33333333 0.66666667 0.99998379] [0.33333333 0.66666667 0.66665165] [0.33333333 0.66666667 0.83331663] [0.66666667 0.33333333 0.11109456] [0.66666667 0.33333333 0.33331393] [0.66666667 0.33333333 0.55554072] [0.66666667 0.33333333 0.77773395] [0.66666667 0.33333333 0.88888856]] spacegroup = 156 cell = [[3.0939, 0, 0], [-1.54695, 2.6793959967687, 0], [0, 0, 45.5655]] ========================================= Step Time Energy fmax BFGS: 0 11:41:06 -83.036391 21.553919 BFGS: 1 11:41:06 -86.272423 21.502589 BFGS: 2 11:41:06 -89.255204 20.848505 BFGS: 3 11:41:07 -92.274892 20.346711 BFGS: 4 11:41:07 -95.236452 19.898590 BFGS: 5 11:41:07 -98.122080 19.323884 BFGS: 6 11:41:07 -100.922392 18.893911 BFGS: 7 11:41:07 -103.639716 18.443062 BFGS: 8 11:41:07 -106.286655 18.055158 BFGS: 9 11:41:07 -108.856428 17.691473 BFGS: 10 11:41:07 -111.351104 17.342438 BFGS: 11 11:41:07 -113.774303 17.002822 BFGS: 12 11:41:07 -116.136639 16.664567 BFGS: 13 11:41:07 -118.431453 16.336218 BFGS: 14 11:41:07 -120.666921 16.014209 BFGS: 15 11:41:07 -122.847151 15.686672 BFGS: 16 11:41:07 -124.979654 15.375271 BFGS: 17 11:41:07 -127.062132 15.059871 BFGS: 18 11:41:07 -129.095787 14.751261 BFGS: 19 11:41:07 -131.083414 14.450181 BFGS: 20 11:41:08 -133.027198 14.148198 BFGS: 21 11:41:08 -134.926939 13.853853 BFGS: 22 11:41:08 -136.782850 13.563969 BFGS: 23 11:41:08 -138.595606 13.274891 BFGS: 24 11:41:08 -140.368242 12.995722 BFGS: 25 11:41:08 -142.099069 12.715537 BFGS: 26 11:41:08 -143.789485 12.442776 BFGS: 27 11:41:08 -145.439862 12.172565 BFGS: 28 11:41:08 -147.051675 11.906699 BFGS: 29 11:41:08 -148.625407 11.645459 BFGS: 30 11:41:08 -150.161058 11.386873 BFGS: 31 11:41:08 -151.659699 11.133798 BFGS: 32 11:41:08 -153.121759 10.882748 BFGS: 33 11:41:08 -154.548446 10.637109 BFGS: 34 11:41:08 -155.939881 10.394006 BFGS: 35 11:41:08 -157.296692 10.155064 BFGS: 36 11:41:08 -158.620039 9.925093 BFGS: 37 11:41:08 -159.918554 9.831386 BFGS: 38 11:41:08 -161.206373 9.831100 BFGS: 39 11:41:08 -162.493162 9.828496 BFGS: 40 11:41:08 -163.779707 9.822501 BFGS: 41 11:41:08 -165.064997 9.815284 BFGS: 42 11:41:08 -166.350830 9.818998 BFGS: 43 11:41:08 -167.622616 9.831539 BFGS: 44 11:41:08 -168.929149 9.839464 BFGS: 45 11:41:08 -170.236636 9.853076 BFGS: 46 11:41:08 -171.549806 9.866145 BFGS: 47 11:41:08 -172.859274 9.873666 BFGS: 48 11:41:08 -174.160291 9.879319 BFGS: 49 11:41:08 -175.447364 9.882655 BFGS: 50 11:41:08 -176.724812 9.882107 BFGS: 51 11:41:08 -178.002086 9.877165 BFGS: 52 11:41:08 -179.279007 9.870622 BFGS: 53 11:41:08 -180.551242 9.862981 BFGS: 54 11:41:08 -181.815529 9.854280 BFGS: 55 11:41:08 -183.074857 9.847114 BFGS: 56 11:41:08 -184.327653 9.840347 BFGS: 57 11:41:08 -185.572203 9.832792 BFGS: 58 11:41:08 -186.810529 9.822786 BFGS: 59 11:41:08 -188.045567 9.810754 BFGS: 60 11:41:08 -189.279024 9.795872 BFGS: 61 11:41:08 -190.511169 9.777871 BFGS: 62 11:41:08 -191.741440 9.756487 BFGS: 63 11:41:08 -192.968738 9.731523 BFGS: 64 11:41:08 -194.191627 9.702765 BFGS: 65 11:41:08 -195.408463 9.670001 BFGS: 66 11:41:08 -196.617680 9.633064 BFGS: 67 11:41:08 -197.818298 9.593849 BFGS: 68 11:41:08 -199.007930 9.554228 BFGS: 69 11:41:08 -200.188870 9.510799 BFGS: 70 11:41:08 -201.367550 9.461963 BFGS: 71 11:41:09 -202.545980 9.406585 BFGS: 72 11:41:09 -203.723148 9.344070 BFGS: 73 11:41:09 -204.896540 9.278687 BFGS: 74 11:41:09 -206.066467 9.209313 BFGS: 75 11:41:09 -207.226534 9.139059 BFGS: 76 11:41:09 -208.352702 9.071441 BFGS: 77 11:41:09 -209.478740 8.985426 BFGS: 78 11:41:09 -210.585852 8.887085 BFGS: 79 11:41:09 -211.678485 8.774408 BFGS: 80 11:41:09 -212.754809 8.643304 BFGS: 81 11:41:09 -213.810521 8.489439 BFGS: 82 11:41:09 -214.838749 8.309361 BFGS: 83 11:41:09 -215.827211 8.101820 BFGS: 84 11:41:09 -216.766750 7.869258 BFGS: 85 11:41:09 -217.656997 7.616540 BFGS: 86 11:41:09 -218.503571 7.347413 BFGS: 87 11:41:09 -219.312164 7.063035 BFGS: 88 11:41:09 -220.086628 6.764119 BFGS: 89 11:41:09 -220.828495 6.449890 BFGS: 90 11:41:09 -221.538859 6.121598 BFGS: 91 11:41:09 -222.218114 5.777349 BFGS: 92 11:41:09 -222.869583 5.420677 BFGS: 93 11:41:09 -223.492885 5.046902 BFGS: 94 11:41:09 -224.094213 4.732837 BFGS: 95 11:41:09 -224.670074 4.787212 BFGS: 96 11:41:09 -225.228383 4.602913 BFGS: 97 11:41:09 -225.753524 4.373105 BFGS: 98 11:41:09 -226.231388 4.175859 BFGS: 99 11:41:09 -226.654248 5.294482 BFGS: 100 11:41:09 -227.041381 6.354834 BFGS: 101 11:41:09 -227.391474 6.264749 BFGS: 102 11:41:09 -227.700358 6.137920 BFGS: 103 11:41:09 -227.964370 5.382688 BFGS: 104 11:41:09 -228.206187 4.106261 BFGS: 105 11:41:09 -228.365132 3.273340 BFGS: 106 11:41:10 -228.516334 3.217116 BFGS: 107 11:41:10 -228.729310 3.840411 BFGS: 108 11:41:10 -228.948270 3.720549 BFGS: 109 11:41:10 -229.228943 4.303397 BFGS: 110 11:41:10 -229.525165 5.196251 BFGS: 111 11:41:10 -229.801383 6.085412 BFGS: 112 11:41:10 -230.071273 6.624472 BFGS: 113 11:41:10 -230.430268 6.632453 BFGS: 114 11:41:10 -230.707704 6.004901 BFGS: 115 11:41:10 -230.956416 5.187404 BFGS: 116 11:41:10 -231.184335 5.604955 BFGS: 117 11:41:10 -231.431599 6.054042 BFGS: 118 11:41:10 -231.726687 6.866694 BFGS: 119 11:41:10 -232.040549 6.480248 BFGS: 120 11:41:10 -232.434070 5.972742 BFGS: 121 11:41:10 -232.731029 6.043141 BFGS: 122 11:41:10 -232.975524 5.595722 BFGS: 123 11:41:10 -233.202964 6.102837 BFGS: 124 11:41:10 -233.466529 5.127537 BFGS: 125 11:41:11 -233.744154 5.720286 BFGS: 126 11:41:11 -233.899752 5.435677 BFGS: 127 11:41:11 -234.066192 5.842979 BFGS: 128 11:41:11 -234.129998 5.966298 BFGS: 129 11:41:11 -234.224141 5.233171 BFGS: 130 11:41:11 -234.305590 4.993688 BFGS: 131 11:41:11 -234.456799 5.270977 BFGS: 132 11:41:11 -234.620237 5.592273 BFGS: 133 11:41:11 -234.704520 5.014935 BFGS: 134 11:41:11 -234.874750 5.326212 BFGS: 135 11:41:11 -235.037993 5.582937 BFGS: 136 11:41:11 -235.289800 4.102554 BFGS: 137 11:41:11 -235.421755 3.090995 BFGS: 138 11:41:11 -235.583065 2.614401 BFGS: 139 11:41:11 -235.643358 3.261153 BFGS: 140 11:41:11 -235.731723 3.404300 BFGS: 141 11:41:11 -235.774514 2.132120 BFGS: 142 11:41:12 -235.806586 1.847720 BFGS: 143 11:41:12 -235.831854 1.938470 BFGS: 144 11:41:12 -235.857174 2.678199 BFGS: 145 11:41:12 -235.871392 2.575809 BFGS: 146 11:41:12 -235.886774 2.592772 BFGS: 147 11:41:12 -235.891307 2.461400 BFGS: 148 11:41:12 -235.895531 2.292638 BFGS: 149 11:41:12 -235.897575 2.221380 BFGS: 150 11:41:12 -235.898556 2.263395 BFGS: 151 11:41:12 -235.899208 2.283841 BFGS: 152 11:41:12 -235.900215 2.306769 BFGS: 153 11:41:12 -235.901251 2.310973 BFGS: 154 11:41:12 -235.902505 2.305695 BFGS: 155 11:41:12 -235.903904 2.289447 BFGS: 156 11:41:12 -235.905297 2.275216 BFGS: 157 11:41:12 -235.906399 2.269069 BFGS: 158 11:41:12 -235.907228 2.272047 BFGS: 159 11:41:12 -235.907820 2.279805 BFGS: 160 11:41:13 -235.908268 2.290457 BFGS: 161 11:41:13 -235.908541 2.296018 BFGS: 162 11:41:13 -235.908718 2.298979 BFGS: 163 11:41:13 -235.908835 2.298128 BFGS: 164 11:41:13 -235.908915 2.296668 BFGS: 165 11:41:13 -235.908965 2.293234 BFGS: 166 11:41:13 -235.908999 2.290854 BFGS: 167 11:41:13 -235.909021 2.288170 BFGS: 168 11:41:13 -235.909037 2.287143 BFGS: 169 11:41:13 -235.909049 2.286079 BFGS: 170 11:41:13 -235.909057 2.286560 BFGS: 171 11:41:13 -235.909063 2.286405 BFGS: 172 11:41:13 -235.909066 2.287688 BFGS: 173 11:41:13 -235.909068 2.287098 BFGS: 174 11:41:13 -235.909069 2.287861 BFGS: 175 11:41:13 -235.909070 2.286883 BFGS: 176 11:41:13 -235.909072 2.285161 BFGS: 177 11:41:13 -235.909074 2.283630 BFGS: 178 11:41:14 -235.909079 2.280812 BFGS: 179 11:41:14 -235.909089 2.277585 BFGS: 180 11:41:14 -235.909115 2.271950 BFGS: 181 11:41:14 -235.909178 2.263705 BFGS: 182 11:41:14 -235.909340 2.249464 BFGS: 183 11:41:14 -235.909749 2.225662 BFGS: 184 11:41:14 -235.910803 2.183578 BFGS: 185 11:41:14 -235.913499 2.108389 BFGS: 186 11:41:14 -235.920284 1.972033 BFGS: 187 11:41:14 -235.937667 1.724726 BFGS: 188 11:41:14 -235.985258 1.494416 BFGS: 189 11:41:14 -236.008438 2.439163 BFGS: 190 11:41:14 -236.072652 1.531823 BFGS: 191 11:41:14 -236.123856 0.901923 BFGS: 192 11:41:14 -236.162564 0.904339 BFGS: 193 11:41:14 -236.167726 0.675629 BFGS: 194 11:41:14 -236.172597 0.778769 BFGS: 195 11:41:14 -236.175126 0.861911 BFGS: 196 11:41:14 -236.177684 1.118839 BFGS: 197 11:41:14 -236.178344 1.130413 BFGS: 198 11:41:14 -236.183614 1.218190 BFGS: 199 11:41:14 -236.189090 1.250746 BFGS: 200 11:41:14 -236.202274 1.306868 BFGS: 201 11:41:14 -236.226988 1.289148 BFGS: 202 11:41:14 -236.249112 1.225318 BFGS: 203 11:41:14 -236.271152 0.917216 BFGS: 204 11:41:15 -236.282777 0.926169 BFGS: 205 11:41:15 -236.285764 1.111566 BFGS: 206 11:41:15 -236.287345 1.254820 BFGS: 207 11:41:15 -236.288450 1.408613 BFGS: 208 11:41:15 -236.288946 1.444407 BFGS: 209 11:41:15 -236.290012 1.497617 BFGS: 210 11:41:15 -236.290617 1.501155 BFGS: 211 11:41:15 -236.293039 1.476041 BFGS: 212 11:41:15 -236.297323 1.401210 BFGS: 213 11:41:15 -236.306888 1.205278 BFGS: 214 11:41:15 -236.321999 0.897645 BFGS: 215 11:41:15 -236.341025 0.827715 BFGS: 216 11:41:15 -236.358400 0.907143 BFGS: 217 11:41:15 -236.372097 0.720604 BFGS: 218 11:41:15 -236.385346 0.507861 BFGS: 219 11:41:15 -236.404224 0.582424 BFGS: 220 11:41:15 -236.471285 0.756482 BFGS: 221 11:41:15 -236.645474 1.518085 BFGS: 222 11:41:15 -236.880836 1.638778 BFGS: 223 11:41:15 -237.158168 1.962503 BFGS: 224 11:41:15 -237.400763 2.135398 BFGS: 225 11:41:15 -237.569485 2.100496 BFGS: 226 11:41:15 -237.746377 1.800382 BFGS: 227 11:41:15 -237.906117 1.326095 BFGS: 228 11:41:15 -238.057942 2.423296 BFGS: 229 11:41:15 -238.159002 2.533676 BFGS: 230 11:41:15 -238.278898 2.558356 BFGS: 231 11:41:16 -238.386181 2.889995 BFGS: 232 11:41:16 -238.487695 3.110133 BFGS: 233 11:41:16 -238.588401 2.418945 BFGS: 234 11:41:16 -238.538107 4.521254 BFGS: 235 11:41:16 -238.664545 1.984108 BFGS: 236 11:41:16 -238.684319 2.404519 BFGS: 237 11:41:16 -238.707577 2.249681 BFGS: 238 11:41:16 -238.714875 2.170317 BFGS: 239 11:41:16 -238.718200 2.049725 BFGS: 240 11:41:16 -238.718937 2.042947 BFGS: 241 11:41:16 -238.721004 2.031947 BFGS: 242 11:41:16 -238.722393 2.040817 BFGS: 243 11:41:16 -238.725767 2.056703 BFGS: 244 11:41:16 -238.731443 2.055804 BFGS: 245 11:41:16 -238.744548 1.990942 BFGS: 246 11:41:16 -238.769730 1.759522 BFGS: 247 11:41:16 -238.809348 1.217098 BFGS: 248 11:41:16 -238.846433 0.821685 BFGS: 249 11:41:16 -238.863076 0.286747 BFGS: 250 11:41:16 -238.865752 0.198524 BFGS: 251 11:41:16 -238.866045 0.168183 BFGS: 252 11:41:16 -238.866199 0.148504 BFGS: 253 11:41:16 -238.866276 0.142161 BFGS: 254 11:41:16 -238.866331 0.157802 BFGS: 255 11:41:16 -238.866354 0.164244 BFGS: 256 11:41:16 -238.866403 0.182339 BFGS: 257 11:41:17 -238.866426 0.185438 BFGS: 258 11:41:17 -238.866448 0.201744 BFGS: 259 11:41:17 -238.866493 0.184535 BFGS: 260 11:41:17 -238.866533 0.199959 BFGS: 261 11:41:17 -238.866730 0.219748 BFGS: 262 11:41:17 -238.867098 0.231279 BFGS: 263 11:41:17 -238.867726 0.197574 BFGS: 264 11:41:17 -238.868309 0.114506 BFGS: 265 11:41:17 -238.868549 0.035312 BFGS: 266 11:41:17 -238.868582 0.007105 BFGS: 267 11:41:17 -238.868584 0.005493 BFGS: 268 11:41:17 -238.868584 0.005276 BFGS: 269 11:41:17 -238.868584 0.005108 BFGS: 270 11:41:17 -238.868584 0.005276 BFGS: 271 11:41:17 -238.868584 0.005499 BFGS: 272 11:41:17 -238.868584 0.005499 BFGS: 273 11:41:17 -238.868584 0.005443 BFGS: 274 11:41:17 -238.868584 0.005353 BFGS: 275 11:41:17 -238.868584 0.005422 BFGS: 276 11:41:17 -238.868584 0.006662 BFGS: 277 11:41:17 -238.868585 0.008344 BFGS: 278 11:41:17 -238.868586 0.009877 BFGS: 279 11:41:17 -238.868588 0.009644 BFGS: 280 11:41:17 -238.868589 0.006066 BFGS: 281 11:41:17 -238.868590 0.001735 BFGS: 282 11:41:17 -238.868590 0.000241 BFGS: 283 11:41:17 -238.868590 0.000026 BFGS: 284 11:41:18 -238.868590 0.000004 BFGS: 285 11:41:18 -238.868590 0.000001 BFGS: 286 11:41:18 -238.868590 0.000000 BFGS: 287 11:41:18 -238.868590 0.000000 BFGS: 288 11:41:18 -238.868590 0.000000 BFGS: 289 11:41:18 -238.868590 0.000000 Minimization converged after 289 steps. Maximum force component: 5.8889919571131384e-09 eV/Angstrom Maximum stress component: 4.979659317597406e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0. 0. 0.10864807] [0. 0. 0.20126018] [0. 0. 0.32077815] [0. 0. 0.44197331] [0. 0. 0.53458961] [0. 0. 0.65544184] [0. 0. 0.74804675] [0. 0. 0.98745162] [0.33333333 0.66666667 0.8675783 ] [0.33333333 0.66666667 0.04730785] [0.33333333 0.66666667 0.26081406] [0.33333333 0.66666667 0.49812384] [0.33333333 0.66666667 0.71159268] [0.66666667 0.33333333 0.59407354] [0.66666667 0.33333333 0.80762193] [0.66666667 0.33333333 0.38063263] [0.66666667 0.33333333 0.16479928] [0.66666667 0.33333333 0.92750231] [0. 0. 0.9423959 ] [0. 0. 0.70203133] [0. 0. 0.60904414] [0. 0. 0.48856379] [0. 0. 0.39557603] [0. 0. 0.27572098] [0. 0. 0.15523843] [0. 0. 0.06225116] [0.33333333 0.66666667 0.21580041] [0.33333333 0.66666667 0.45561012] [0.33333333 0.66666667 0.00233515] [0.33333333 0.66666667 0.66907828] [0.33333333 0.66666667 0.82253784] [0.66666667 0.33333333 0.1222853 ] [0.66666667 0.33333333 0.33566003] [0.66666667 0.33333333 0.54912532] [0.66666667 0.33333333 0.76259403] [0.66666667 0.33333333 0.88245566]] cellpar = Cell([[3.5352774339785533, 1.263443844799116e-16, 2.712148674320464e-15], [-1.7676387169892767, 3.0616400672512927, -2.2748960391983953e-15], [4.264872401784873e-14, -1.6549884216010328e-14, 47.95301043157607]]) forces = [[-7.62061989e-25 2.95718992e-25 -8.56840793e-10] [ 1.77392269e-24 -6.88372647e-25 1.99454814e-09] [-1.41354246e-24 5.48526570e-25 -1.58934649e-09] [-1.47197886e-25 5.71203012e-26 -1.65505110e-10] [ 1.43048386e-24 -5.55100834e-25 1.60839531e-09] [ 8.93397349e-25 -3.46683823e-25 1.00451053e-09] [-4.39962077e-26 1.70717077e-26 -4.94696506e-11] [ 3.41133726e-24 -1.32377317e-24 3.83561044e-09] [ 3.74825272e-24 -1.45451358e-24 4.21442858e-09] [-4.93473262e-25 1.91492842e-25 -5.54847279e-10] [-1.66224237e-24 6.45034978e-25 -1.86897797e-09] [ 4.06125852e-25 -1.57597583e-25 4.56636340e-10] [ 2.22835889e-24 -8.64717117e-25 2.50550326e-09] [-6.59938557e-25 2.56089882e-25 -7.42016115e-10] [-8.61922818e-25 3.34477206e-25 -9.69104741e-10] [-2.02289893e-24 7.84988151e-25 -2.27448993e-09] [ 5.11992881e-24 -1.98679400e-24 5.75670212e-09] [ 1.28126908e-24 -4.97197874e-25 1.44062245e-09] [-5.09493360e-24 1.97709458e-24 -5.72859821e-09] [-2.37009299e-24 9.19717191e-25 -2.66486505e-09] [ 4.19851327e-24 -1.62923769e-24 4.72068873e-09] [-1.27050377e-24 4.93020384e-25 -1.42851825e-09] [ 3.20621204e-24 -1.24417410e-24 3.60497349e-09] [-3.07707133e-26 1.19406091e-26 -3.45977136e-11] [ 5.27107286e-25 -2.04544561e-25 5.92664418e-10] [-2.14035410e-24 8.30566759e-25 -2.40655318e-09] [-2.97841954e-24 1.15577897e-24 -3.34885009e-09] [-4.96865083e-24 1.92809041e-24 -5.58660946e-09] [ 3.05527614e-24 -1.18560326e-24 3.43526546e-09] [ 1.08180604e-25 -4.19796023e-26 1.21635190e-10] [ 1.31845919e-24 -5.11615318e-25 1.48247140e-09] [-1.74925887e-24 6.78800048e-25 -1.96682102e-09] [ 4.23342701e-24 -1.64278386e-24 4.75994788e-09] [-5.23758551e-24 2.03245081e-24 -5.88899196e-09] [ 1.46820966e-24 -5.69740372e-25 1.65081312e-09] [-4.50062667e-24 1.74647312e-24 -5.06037642e-09]] stress = [ 4.97965932e-11 4.97965932e-11 2.09387484e-11 1.62380396e-26 -4.78257184e-26 7.69694980e-27] energy per atom = -6.635238616910314 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0