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 11:49:04 -83.036391 21.553919 BFGS: 1 11:49:04 -86.272423 21.502589 BFGS: 2 11:49:04 -89.255204 20.848505 BFGS: 3 11:49:04 -92.274892 20.346711 BFGS: 4 11:49:04 -95.236452 19.898590 BFGS: 5 11:49:04 -98.122080 19.323884 BFGS: 6 11:49:04 -100.922392 18.893911 BFGS: 7 11:49:04 -103.639716 18.443062 BFGS: 8 11:49:04 -106.286655 18.055158 BFGS: 9 11:49:04 -108.856428 17.691473 BFGS: 10 11:49:04 -111.351104 17.342438 BFGS: 11 11:49:04 -113.774303 17.002822 BFGS: 12 11:49:04 -116.136639 16.664567 BFGS: 13 11:49:04 -118.431453 16.336218 BFGS: 14 11:49:04 -120.666921 16.014209 BFGS: 15 11:49:04 -122.847151 15.686672 BFGS: 16 11:49:04 -124.979654 15.375271 BFGS: 17 11:49:04 -127.062132 15.059871 BFGS: 18 11:49:04 -129.095787 14.751261 BFGS: 19 11:49:04 -131.083414 14.450181 BFGS: 20 11:49:04 -133.027198 14.148198 BFGS: 21 11:49:04 -134.926939 13.853853 BFGS: 22 11:49:04 -136.782850 13.563969 BFGS: 23 11:49:04 -138.595606 13.274891 BFGS: 24 11:49:04 -140.368242 12.995722 BFGS: 25 11:49:04 -142.099069 12.715537 BFGS: 26 11:49:04 -143.789485 12.442776 BFGS: 27 11:49:04 -145.439862 12.172565 BFGS: 28 11:49:04 -147.051675 11.906699 BFGS: 29 11:49:04 -148.625407 11.645459 BFGS: 30 11:49:04 -150.161058 11.386873 BFGS: 31 11:49:04 -151.659699 11.133798 BFGS: 32 11:49:04 -153.121759 10.882748 BFGS: 33 11:49:04 -154.548446 10.637109 BFGS: 34 11:49:05 -155.939881 10.394006 BFGS: 35 11:49:05 -157.296692 10.155064 BFGS: 36 11:49:05 -158.620039 9.925093 BFGS: 37 11:49:05 -159.918554 9.831386 BFGS: 38 11:49:05 -161.206373 9.831100 BFGS: 39 11:49:05 -162.493162 9.828496 BFGS: 40 11:49:05 -163.779707 9.822501 BFGS: 41 11:49:05 -165.064997 9.815284 BFGS: 42 11:49:05 -166.350830 9.818998 BFGS: 43 11:49:05 -167.622616 9.831539 BFGS: 44 11:49:05 -168.929149 9.839464 BFGS: 45 11:49:05 -170.236636 9.853076 BFGS: 46 11:49:05 -171.549806 9.866145 BFGS: 47 11:49:05 -172.859274 9.873666 BFGS: 48 11:49:05 -174.160291 9.879319 BFGS: 49 11:49:05 -175.447364 9.882655 BFGS: 50 11:49:05 -176.724812 9.882107 BFGS: 51 11:49:05 -178.002086 9.877165 BFGS: 52 11:49:05 -179.279007 9.870622 BFGS: 53 11:49:05 -180.551242 9.862981 BFGS: 54 11:49:05 -181.815529 9.854280 BFGS: 55 11:49:05 -183.074857 9.847114 BFGS: 56 11:49:05 -184.327653 9.840347 BFGS: 57 11:49:05 -185.572203 9.832792 BFGS: 58 11:49:05 -186.810529 9.822786 BFGS: 59 11:49:05 -188.045567 9.810754 BFGS: 60 11:49:05 -189.279024 9.795872 BFGS: 61 11:49:05 -190.511169 9.777871 BFGS: 62 11:49:05 -191.741440 9.756487 BFGS: 63 11:49:05 -192.968738 9.731523 BFGS: 64 11:49:05 -194.191628 9.702765 BFGS: 65 11:49:05 -195.408463 9.670001 BFGS: 66 11:49:05 -196.617680 9.633064 BFGS: 67 11:49:05 -197.818298 9.593849 BFGS: 68 11:49:05 -199.007930 9.554228 BFGS: 69 11:49:05 -200.188870 9.510799 BFGS: 70 11:49:05 -201.367550 9.461963 BFGS: 71 11:49:05 -202.545980 9.406585 BFGS: 72 11:49:05 -203.723148 9.344070 BFGS: 73 11:49:05 -204.896540 9.278687 BFGS: 74 11:49:05 -206.066467 9.209313 BFGS: 75 11:49:05 -207.226534 9.139059 BFGS: 76 11:49:05 -208.352702 9.071441 BFGS: 77 11:49:05 -209.478740 8.985426 BFGS: 78 11:49:05 -210.585852 8.887085 BFGS: 79 11:49:05 -211.678485 8.774408 BFGS: 80 11:49:05 -212.754809 8.643304 BFGS: 81 11:49:05 -213.810521 8.489439 BFGS: 82 11:49:05 -214.838750 8.309361 BFGS: 83 11:49:05 -215.827211 8.101820 BFGS: 84 11:49:05 -216.766750 7.869258 BFGS: 85 11:49:05 -217.656997 7.616540 BFGS: 86 11:49:05 -218.503571 7.347413 BFGS: 87 11:49:05 -219.312164 7.063035 BFGS: 88 11:49:05 -220.086628 6.764119 BFGS: 89 11:49:05 -220.828495 6.449890 BFGS: 90 11:49:05 -221.538859 6.121598 BFGS: 91 11:49:05 -222.218114 5.777349 BFGS: 92 11:49:05 -222.869583 5.420677 BFGS: 93 11:49:05 -223.492885 5.046902 BFGS: 94 11:49:05 -224.094213 4.732837 BFGS: 95 11:49:05 -224.670074 4.787212 BFGS: 96 11:49:05 -225.228383 4.602913 BFGS: 97 11:49:05 -225.753523 4.373105 BFGS: 98 11:49:05 -226.231388 4.175858 BFGS: 99 11:49:05 -226.654248 5.294482 BFGS: 100 11:49:05 -227.041380 6.354833 BFGS: 101 11:49:06 -227.391474 6.264748 BFGS: 102 11:49:06 -227.700357 6.137921 BFGS: 103 11:49:06 -227.964369 5.382689 BFGS: 104 11:49:06 -228.206187 4.106262 BFGS: 105 11:49:06 -228.365132 3.273339 BFGS: 106 11:49:06 -228.516334 3.217116 BFGS: 107 11:49:06 -228.729310 3.840411 BFGS: 108 11:49:06 -228.948270 3.720548 BFGS: 109 11:49:06 -229.228943 4.303395 BFGS: 110 11:49:06 -229.525165 5.196248 BFGS: 111 11:49:06 -229.801383 6.085408 BFGS: 112 11:49:06 -230.071272 6.624468 BFGS: 113 11:49:06 -230.430267 6.632447 BFGS: 114 11:49:06 -230.707703 6.004893 BFGS: 115 11:49:06 -230.956414 5.187406 BFGS: 116 11:49:06 -231.184332 5.604953 BFGS: 117 11:49:06 -231.431595 6.054044 BFGS: 118 11:49:06 -231.726681 6.866669 BFGS: 119 11:49:06 -232.040544 6.480271 BFGS: 120 11:49:06 -232.434068 5.972757 BFGS: 121 11:49:06 -232.731029 6.043154 BFGS: 122 11:49:06 -232.975525 5.595754 BFGS: 123 11:49:06 -233.202940 6.103142 BFGS: 124 11:49:06 -233.466541 5.127527 BFGS: 125 11:49:06 -233.744165 5.720177 BFGS: 126 11:49:06 -233.899781 5.435580 BFGS: 127 11:49:06 -234.066201 5.842938 BFGS: 128 11:49:06 -234.130006 5.966414 BFGS: 129 11:49:06 -234.224147 5.233266 BFGS: 130 11:49:06 -234.305601 4.993703 BFGS: 131 11:49:06 -234.456812 5.270905 BFGS: 132 11:49:06 -234.620248 5.592263 BFGS: 133 11:49:06 -234.704543 5.014915 BFGS: 134 11:49:06 -234.874770 5.326266 BFGS: 135 11:49:06 -235.038022 5.582911 BFGS: 136 11:49:06 -235.289824 4.102386 BFGS: 137 11:49:06 -235.421778 3.090948 BFGS: 138 11:49:06 -235.583103 2.612363 BFGS: 139 11:49:06 -235.643521 3.260449 BFGS: 140 11:49:06 -235.731634 3.412460 BFGS: 141 11:49:06 -235.774514 2.132114 BFGS: 142 11:49:06 -235.806530 1.848023 BFGS: 143 11:49:06 -235.831821 1.937878 BFGS: 144 11:49:06 -235.857108 2.677218 BFGS: 145 11:49:06 -235.871349 2.576255 BFGS: 146 11:49:06 -235.886737 2.594338 BFGS: 147 11:49:06 -235.891282 2.461713 BFGS: 148 11:49:06 -235.895515 2.292390 BFGS: 149 11:49:06 -235.897564 2.220973 BFGS: 150 11:49:06 -235.898546 2.262943 BFGS: 151 11:49:06 -235.899196 2.283332 BFGS: 152 11:49:06 -235.900202 2.306286 BFGS: 153 11:49:06 -235.901233 2.310475 BFGS: 154 11:49:06 -235.902484 2.305222 BFGS: 155 11:49:06 -235.903879 2.289038 BFGS: 156 11:49:06 -235.905268 2.274842 BFGS: 157 11:49:06 -235.906366 2.268753 BFGS: 158 11:49:06 -235.907193 2.271728 BFGS: 159 11:49:06 -235.907784 2.279503 BFGS: 160 11:49:06 -235.908232 2.290126 BFGS: 161 11:49:06 -235.908504 2.295658 BFGS: 162 11:49:06 -235.908681 2.298580 BFGS: 163 11:49:06 -235.908797 2.297712 BFGS: 164 11:49:07 -235.908877 2.296233 BFGS: 165 11:49:07 -235.908927 2.292804 BFGS: 166 11:49:07 -235.908960 2.290428 BFGS: 167 11:49:07 -235.908983 2.287757 BFGS: 168 11:49:07 -235.908999 2.286732 BFGS: 169 11:49:07 -235.909010 2.285673 BFGS: 170 11:49:07 -235.909019 2.286150 BFGS: 171 11:49:07 -235.909024 2.285993 BFGS: 172 11:49:07 -235.909028 2.287272 BFGS: 173 11:49:07 -235.909029 2.286681 BFGS: 174 11:49:07 -235.909031 2.287438 BFGS: 175 11:49:07 -235.909032 2.286464 BFGS: 176 11:49:07 -235.909033 2.284745 BFGS: 177 11:49:07 -235.909035 2.283202 BFGS: 178 11:49:07 -235.909041 2.280365 BFGS: 179 11:49:07 -235.909051 2.277097 BFGS: 180 11:49:07 -235.909078 2.271405 BFGS: 181 11:49:07 -235.909141 2.263066 BFGS: 182 11:49:07 -235.909306 2.248680 BFGS: 183 11:49:07 -235.909723 2.224631 BFGS: 184 11:49:07 -235.910795 2.182126 BFGS: 185 11:49:07 -235.913537 2.106177 BFGS: 186 11:49:07 -235.920438 1.968441 BFGS: 187 11:49:07 -235.938146 1.718966 BFGS: 188 11:49:07 -235.986340 1.492603 BFGS: 189 11:49:07 -236.006729 2.546502 BFGS: 190 11:49:07 -236.073582 1.502727 BFGS: 191 11:49:07 -236.124076 0.895049 BFGS: 192 11:49:07 -236.162536 0.902657 BFGS: 193 11:49:07 -236.167813 0.678526 BFGS: 194 11:49:07 -236.172561 0.774083 BFGS: 195 11:49:07 -236.175149 0.861663 BFGS: 196 11:49:07 -236.177714 1.110253 BFGS: 197 11:49:07 -236.178463 1.125389 BFGS: 198 11:49:07 -236.184238 1.231863 BFGS: 199 11:49:07 -236.190137 1.270156 BFGS: 200 11:49:07 -236.204633 1.329934 BFGS: 201 11:49:07 -236.230182 1.302090 BFGS: 202 11:49:07 -236.254735 1.156019 BFGS: 203 11:49:07 -236.273062 0.834317 BFGS: 204 11:49:07 -236.281164 1.079638 BFGS: 205 11:49:07 -236.283326 1.145658 BFGS: 206 11:49:07 -236.285452 1.353242 BFGS: 207 11:49:07 -236.285993 1.364134 BFGS: 208 11:49:08 -236.287549 1.380376 BFGS: 209 11:49:08 -236.289328 1.359465 BFGS: 210 11:49:08 -236.294791 1.278701 BFGS: 211 11:49:08 -236.305439 1.098329 BFGS: 212 11:49:08 -236.325653 0.805622 BFGS: 213 11:49:08 -236.350379 0.656377 BFGS: 214 11:49:08 -236.366978 0.521809 BFGS: 215 11:49:08 -236.371423 0.585036 BFGS: 216 11:49:08 -236.372428 0.591832 BFGS: 217 11:49:08 -236.373168 0.590283 BFGS: 218 11:49:08 -236.373661 0.588899 BFGS: 219 11:49:08 -236.374359 0.590449 BFGS: 220 11:49:08 -236.374259 0.679106 BFGS: 221 11:49:08 -236.374756 0.602023 BFGS: 222 11:49:08 -236.374862 0.607217 BFGS: 223 11:49:08 -236.374987 0.623362 BFGS: 224 11:49:08 -236.375042 0.634302 BFGS: 225 11:49:08 -236.375226 0.669230 BFGS: 226 11:49:08 -236.376298 0.760912 BFGS: 227 11:49:08 -236.385421 0.856834 BFGS: 228 11:49:08 -236.434037 0.926351 BFGS: 229 11:49:08 -236.583460 1.118299 BFGS: 230 11:49:08 -236.790522 1.494633 BFGS: 231 11:49:08 -237.057769 1.873836 BFGS: 232 11:49:08 -237.338120 2.097312 BFGS: 233 11:49:08 -237.611204 1.987613 BFGS: 234 11:49:08 -237.863253 1.491102 BFGS: 235 11:49:08 -238.072608 1.529886 BFGS: 236 11:49:08 -238.209442 1.522164 BFGS: 237 11:49:08 -238.279088 1.946334 BFGS: 238 11:49:08 -238.316198 2.043822 BFGS: 239 11:49:08 -238.378764 2.028309 BFGS: 240 11:49:08 -238.445035 2.031249 BFGS: 241 11:49:08 -238.457058 2.169067 BFGS: 242 11:49:08 -238.518335 2.138875 BFGS: 243 11:49:08 -238.532961 2.116589 BFGS: 244 11:49:08 -238.540513 2.079678 BFGS: 245 11:49:08 -238.541924 2.052664 BFGS: 246 11:49:08 -238.544547 2.007942 BFGS: 247 11:49:08 -238.550819 1.894042 BFGS: 248 11:49:08 -238.558410 1.900502 BFGS: 249 11:49:08 -238.572871 2.270864 BFGS: 250 11:49:08 -238.634274 2.903742 BFGS: 251 11:49:08 -238.650577 3.833629 BFGS: 252 11:49:08 -238.742484 2.362045 BFGS: 253 11:49:09 -238.830428 0.572259 BFGS: 254 11:49:09 -238.851347 0.287588 BFGS: 255 11:49:09 -238.856020 0.219196 BFGS: 256 11:49:09 -238.856518 0.218198 BFGS: 257 11:49:09 -238.856805 0.247613 BFGS: 258 11:49:09 -238.856968 0.262656 BFGS: 259 11:49:09 -238.857160 0.272181 BFGS: 260 11:49:09 -238.856922 0.338093 BFGS: 261 11:49:09 -238.857334 0.271052 BFGS: 262 11:49:09 -238.857370 0.267545 BFGS: 263 11:49:09 -238.857505 0.255913 BFGS: 264 11:49:09 -238.857567 0.253277 BFGS: 265 11:49:09 -238.857868 0.243687 BFGS: 266 11:49:09 -238.858345 0.239496 BFGS: 267 11:49:09 -238.859481 0.261138 BFGS: 268 11:49:09 -238.861534 0.239014 BFGS: 269 11:49:09 -238.864639 0.245277 BFGS: 270 11:49:09 -238.867351 0.153692 BFGS: 271 11:49:09 -238.868391 0.070909 BFGS: 272 11:49:09 -238.868563 0.058290 BFGS: 273 11:49:09 -238.868588 0.020286 BFGS: 274 11:49:09 -238.868590 0.005250 BFGS: 275 11:49:09 -238.868590 0.000543 BFGS: 276 11:49:09 -238.868590 0.000076 BFGS: 277 11:49:09 -238.868590 0.000019 BFGS: 278 11:49:09 -238.868590 0.000006 BFGS: 279 11:49:09 -238.868590 0.000001 BFGS: 280 11:49:09 -238.868590 0.000000 BFGS: 281 11:49:09 -238.868590 0.000000 BFGS: 282 11:49:09 -238.868590 0.000000 BFGS: 283 11:49:09 -238.868590 0.000000 BFGS: 284 11:49:09 -238.868590 0.000000 Minimization converged after 284 steps. Maximum force component: 6.51262329465609e-09 eV/Angstrom Maximum stress component: 8.038143458399853e-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 = [[3.06053767e-31 3.73606396e-30 1.09554090e-01] [5.41514400e-30 0.00000000e+00 2.02166205e-01] [0.00000000e+00 1.23676600e-29 3.21684172e-01] [3.22999436e-30 8.24510668e-30 4.42879333e-01] [4.51829228e-30 1.08217025e-29 5.35495635e-01] [0.00000000e+00 3.60723417e-30 6.56347865e-01] [4.36171380e-30 5.15319167e-30 7.48952769e-01] [0.00000000e+00 1.64902134e-29 9.88357639e-01] [3.33333333e-01 6.66666667e-01 8.68484325e-01] [3.33333333e-01 6.66666667e-01 4.82138741e-02] [3.33333333e-01 6.66666667e-01 2.61720087e-01] [3.33333333e-01 6.66666667e-01 4.99029861e-01] [3.33333333e-01 6.66666667e-01 7.12498703e-01] [6.66666667e-01 3.33333333e-01 5.94979567e-01] [6.66666667e-01 3.33333333e-01 8.08527951e-01] [6.66666667e-01 3.33333333e-01 3.81538649e-01] [6.66666667e-01 3.33333333e-01 1.65705299e-01] [6.66666667e-01 3.33333333e-01 9.28408331e-01] [0.00000000e+00 1.33982984e-29 9.43301925e-01] [1.68575395e-29 5.15319167e-30 7.02937349e-01] [1.61030599e-29 7.21446834e-30 6.09950165e-01] [0.00000000e+00 9.27574501e-30 4.89469810e-01] [0.00000000e+00 8.24510668e-30 3.96482057e-01] [2.59509496e-30 8.76042585e-30 2.76626999e-01] [7.91477877e-31 5.15319167e-30 1.56144450e-01] [0.00000000e+00 3.86489376e-31 6.31571778e-02] [3.33333333e-01 6.66666667e-01 2.16706433e-01] [3.33333333e-01 6.66666667e-01 4.56516141e-01] [3.33333333e-01 6.66666667e-01 3.24117515e-03] [3.33333333e-01 6.66666667e-01 6.69984299e-01] [3.33333333e-01 6.66666667e-01 8.23443868e-01] [6.66666667e-01 3.33333333e-01 1.23191323e-01] [6.66666667e-01 3.33333333e-01 3.36566049e-01] [6.66666667e-01 3.33333333e-01 5.50031347e-01] [6.66666667e-01 3.33333333e-01 7.63500052e-01] [6.66666667e-01 3.33333333e-01 8.83361681e-01]] cellpar = Cell([[3.535277433982169, -3.505979477754061e-17, 2.7245413611401892e-15], [-1.7676387169910845, 3.0616400672544266, -2.4694773355923988e-15], [4.281561214153693e-14, -2.0010242395357114e-14, 47.953010431597235]]) forces = [[-2.19762635e-24 1.02707946e-24 -2.46131712e-09] [ 1.64150009e-24 -7.67169101e-25 1.83846188e-09] [ 2.57129259e-25 -1.20171557e-25 2.87981916e-10] [ 3.23407068e-24 -1.51147058e-24 3.62212327e-09] [ 1.53477106e-26 -7.17193891e-27 1.71908598e-11] [-1.78895508e-24 8.36083451e-25 -2.00360983e-09] [-2.22712004e-25 1.04086359e-25 -2.49434973e-10] [ 2.15016446e-24 -1.00489775e-24 2.40816034e-09] [-4.05129005e-25 1.89340504e-25 -4.53739990e-10] [-1.29127434e-24 6.03488102e-25 -1.44621293e-09] [ 8.30930866e-27 -3.88342644e-27 9.30633348e-12] [-7.00790113e-25 3.27520251e-25 -7.84877149e-10] [ 9.75047108e-25 -4.55708462e-25 1.09200862e-09] [ 2.49701149e-25 -1.16699967e-25 2.79662515e-10] [-2.73106840e-24 1.27638817e-24 -3.05876630e-09] [-1.20112898e-25 5.61357900e-26 -1.34525113e-10] [ 2.46254827e-24 -1.15089373e-24 2.75802466e-09] [ 1.14316287e-24 -5.34266942e-25 1.28032973e-09] [-2.26430943e-25 1.05827402e-25 -2.53591814e-10] [-2.18454520e-24 1.02097180e-24 -2.44664972e-09] [ 3.66337627e-25 -1.71211022e-25 4.10294076e-10] [-3.13000642e-24 1.46284119e-24 -3.50555579e-09] [-2.58920106e-25 1.21008525e-25 -2.89987645e-10] [-5.95814277e-25 2.78458896e-25 -6.67305378e-10] [ 5.06603999e-24 -2.36765710e-24 5.67390857e-09] [-3.46666114e-25 1.62017372e-25 -3.88262200e-10] [-5.81489985e-24 2.71764316e-24 -6.51262329e-09] [ 1.37410425e-26 -6.42199370e-27 1.53898151e-11] [-1.59422079e-24 7.45072716e-25 -1.78550959e-09] [-4.60226514e-25 2.15090796e-25 -5.15448588e-10] [ 2.52753719e-24 -1.18126612e-24 2.83081360e-09] [-6.42022477e-25 3.00054694e-25 -7.19058049e-10] [-4.24019984e-25 1.98169365e-25 -4.74897676e-10] [ 2.39683266e-24 -1.12018024e-24 2.68442598e-09] [ 3.51151330e-24 -1.64113576e-24 3.93285593e-09] [-8.83551586e-25 4.12935388e-25 -9.89567971e-10]] stress = [ 8.03814346e-11 8.03814346e-11 4.58031116e-11 3.42191312e-26 -7.95514646e-26 6.10183993e-27] energy per atom = -6.635238616910335 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0