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 15:35:18 -83.036391 21.5539 BFGS: 1 15:35:18 -86.272423 21.5026 BFGS: 2 15:35:18 -89.255204 20.8485 BFGS: 3 15:35:18 -92.274892 20.3467 BFGS: 4 15:35:18 -95.236452 19.8986 BFGS: 5 15:35:18 -98.122080 19.3239 BFGS: 6 15:35:18 -100.922392 18.8939 BFGS: 7 15:35:18 -103.639716 18.4431 BFGS: 8 15:35:18 -106.286655 18.0552 BFGS: 9 15:35:18 -108.856428 17.6915 BFGS: 10 15:35:18 -111.351104 17.3424 BFGS: 11 15:35:18 -113.774303 17.0028 BFGS: 12 15:35:18 -116.136639 16.6646 BFGS: 13 15:35:18 -118.431453 16.3362 BFGS: 14 15:35:18 -120.666921 16.0142 BFGS: 15 15:35:18 -122.847151 15.6867 BFGS: 16 15:35:18 -124.979654 15.3753 BFGS: 17 15:35:18 -127.062132 15.0599 BFGS: 18 15:35:18 -129.095787 14.7513 BFGS: 19 15:35:18 -131.083414 14.4502 BFGS: 20 15:35:18 -133.027198 14.1482 BFGS: 21 15:35:18 -134.926939 13.8539 BFGS: 22 15:35:18 -136.782850 13.5640 BFGS: 23 15:35:18 -138.595606 13.2749 BFGS: 24 15:35:18 -140.368242 12.9957 BFGS: 25 15:35:19 -142.099069 12.7155 BFGS: 26 15:35:19 -143.789485 12.4428 BFGS: 27 15:35:19 -145.439862 12.1726 BFGS: 28 15:35:19 -147.051675 11.9067 BFGS: 29 15:35:19 -148.625407 11.6455 BFGS: 30 15:35:19 -150.161058 11.3869 BFGS: 31 15:35:19 -151.659699 11.1338 BFGS: 32 15:35:19 -153.121759 10.8827 BFGS: 33 15:35:19 -154.548446 10.6371 BFGS: 34 15:35:19 -155.939881 10.3940 BFGS: 35 15:35:19 -157.296692 10.1551 BFGS: 36 15:35:19 -158.620039 9.9251 BFGS: 37 15:35:19 -159.918554 9.8314 BFGS: 38 15:35:19 -161.206373 9.8311 BFGS: 39 15:35:19 -162.493162 9.8285 BFGS: 40 15:35:19 -163.779707 9.8225 BFGS: 41 15:35:19 -165.064997 9.8153 BFGS: 42 15:35:19 -166.350830 9.8190 BFGS: 43 15:35:19 -167.622616 9.8315 BFGS: 44 15:35:19 -168.929149 9.8395 BFGS: 45 15:35:19 -170.236636 9.8531 BFGS: 46 15:35:19 -171.549806 9.8661 BFGS: 47 15:35:19 -172.859274 9.8737 BFGS: 48 15:35:19 -174.160291 9.8793 BFGS: 49 15:35:19 -175.447364 9.8827 BFGS: 50 15:35:19 -176.724812 9.8821 BFGS: 51 15:35:19 -178.002086 9.8772 BFGS: 52 15:35:19 -179.279007 9.8706 BFGS: 53 15:35:19 -180.551242 9.8630 BFGS: 54 15:35:19 -181.815529 9.8543 BFGS: 55 15:35:19 -183.074857 9.8471 BFGS: 56 15:35:19 -184.327653 9.8403 BFGS: 57 15:35:19 -185.572203 9.8328 BFGS: 58 15:35:19 -186.810529 9.8228 BFGS: 59 15:35:19 -188.045567 9.8108 BFGS: 60 15:35:19 -189.279024 9.7959 BFGS: 61 15:35:19 -190.511169 9.7779 BFGS: 62 15:35:19 -191.741440 9.7565 BFGS: 63 15:35:19 -192.968738 9.7315 BFGS: 64 15:35:19 -194.191627 9.7028 BFGS: 65 15:35:19 -195.408463 9.6700 BFGS: 66 15:35:19 -196.617680 9.6331 BFGS: 67 15:35:19 -197.818298 9.5938 BFGS: 68 15:35:19 -199.007930 9.5542 BFGS: 69 15:35:19 -200.188870 9.5108 BFGS: 70 15:35:19 -201.367550 9.4620 BFGS: 71 15:35:19 -202.545980 9.4066 BFGS: 72 15:35:19 -203.723148 9.3441 BFGS: 73 15:35:20 -204.896540 9.2787 BFGS: 74 15:35:20 -206.066467 9.2093 BFGS: 75 15:35:20 -207.226534 9.1391 BFGS: 76 15:35:20 -208.352702 9.0714 BFGS: 77 15:35:20 -209.478740 8.9854 BFGS: 78 15:35:20 -210.585852 8.8871 BFGS: 79 15:35:20 -211.678485 8.7744 BFGS: 80 15:35:20 -212.754809 8.6433 BFGS: 81 15:35:20 -213.810521 8.4894 BFGS: 82 15:35:20 -214.838749 8.3094 BFGS: 83 15:35:20 -215.827211 8.1018 BFGS: 84 15:35:20 -216.766750 7.8693 BFGS: 85 15:35:20 -217.656997 7.6165 BFGS: 86 15:35:20 -218.503571 7.3474 BFGS: 87 15:35:20 -219.312164 7.0630 BFGS: 88 15:35:20 -220.086628 6.7641 BFGS: 89 15:35:20 -220.828495 6.4499 BFGS: 90 15:35:20 -221.538859 6.1216 BFGS: 91 15:35:20 -222.218114 5.7773 BFGS: 92 15:35:20 -222.869583 5.4207 BFGS: 93 15:35:20 -223.492885 5.0469 BFGS: 94 15:35:20 -224.094213 4.7328 BFGS: 95 15:35:20 -224.670074 4.7872 BFGS: 96 15:35:20 -225.228383 4.6029 BFGS: 97 15:35:20 -225.753524 4.3731 BFGS: 98 15:35:21 -226.231388 4.1759 BFGS: 99 15:35:21 -226.654248 5.2945 BFGS: 100 15:35:21 -227.041381 6.3548 BFGS: 101 15:35:21 -227.391474 6.2647 BFGS: 102 15:35:21 -227.700358 6.1379 BFGS: 103 15:35:21 -227.964370 5.3827 BFGS: 104 15:35:21 -228.206187 4.1063 BFGS: 105 15:35:21 -228.365132 3.2733 BFGS: 106 15:35:21 -228.516334 3.2171 BFGS: 107 15:35:21 -228.729310 3.8404 BFGS: 108 15:35:21 -228.948270 3.7205 BFGS: 109 15:35:21 -229.228943 4.3034 BFGS: 110 15:35:21 -229.525165 5.1963 BFGS: 111 15:35:21 -229.801383 6.0854 BFGS: 112 15:35:21 -230.071273 6.6245 BFGS: 113 15:35:21 -230.430268 6.6325 BFGS: 114 15:35:21 -230.707704 6.0049 BFGS: 115 15:35:21 -230.956416 5.1874 BFGS: 116 15:35:21 -231.184335 5.6050 BFGS: 117 15:35:21 -231.431599 6.0540 BFGS: 118 15:35:21 -231.726687 6.8667 BFGS: 119 15:35:21 -232.040549 6.4802 BFGS: 120 15:35:21 -232.434070 5.9727 BFGS: 121 15:35:21 -232.731029 6.0431 BFGS: 122 15:35:21 -232.975524 5.5957 BFGS: 123 15:35:22 -233.202964 6.1028 BFGS: 124 15:35:22 -233.466529 5.1275 BFGS: 125 15:35:22 -233.744154 5.7203 BFGS: 126 15:35:22 -233.899752 5.4357 BFGS: 127 15:35:22 -234.066192 5.8430 BFGS: 128 15:35:22 -234.129998 5.9663 BFGS: 129 15:35:22 -234.224141 5.2332 BFGS: 130 15:35:22 -234.305590 4.9937 BFGS: 131 15:35:22 -234.456799 5.2710 BFGS: 132 15:35:22 -234.620237 5.5923 BFGS: 133 15:35:22 -234.704520 5.0149 BFGS: 134 15:35:22 -234.874750 5.3262 BFGS: 135 15:35:22 -235.037993 5.5829 BFGS: 136 15:35:22 -235.289800 4.1026 BFGS: 137 15:35:22 -235.421755 3.0910 BFGS: 138 15:35:22 -235.583065 2.6144 BFGS: 139 15:35:22 -235.643358 3.2612 BFGS: 140 15:35:22 -235.731723 3.4043 BFGS: 141 15:35:22 -235.774514 2.1321 BFGS: 142 15:35:22 -235.806586 1.8477 BFGS: 143 15:35:22 -235.831854 1.9385 BFGS: 144 15:35:22 -235.857174 2.6782 BFGS: 145 15:35:22 -235.871392 2.5758 BFGS: 146 15:35:22 -235.886774 2.5928 BFGS: 147 15:35:22 -235.891307 2.4614 BFGS: 148 15:35:22 -235.895531 2.2926 BFGS: 149 15:35:22 -235.897575 2.2214 BFGS: 150 15:35:22 -235.898556 2.2634 BFGS: 151 15:35:22 -235.899208 2.2838 BFGS: 152 15:35:22 -235.900215 2.3068 BFGS: 153 15:35:22 -235.901251 2.3110 BFGS: 154 15:35:22 -235.902505 2.3057 BFGS: 155 15:35:22 -235.903904 2.2894 BFGS: 156 15:35:22 -235.905297 2.2752 BFGS: 157 15:35:22 -235.906399 2.2691 BFGS: 158 15:35:22 -235.907228 2.2720 BFGS: 159 15:35:22 -235.907820 2.2798 BFGS: 160 15:35:22 -235.908268 2.2905 BFGS: 161 15:35:22 -235.908541 2.2960 BFGS: 162 15:35:22 -235.908718 2.2990 BFGS: 163 15:35:22 -235.908835 2.2981 BFGS: 164 15:35:22 -235.908915 2.2967 BFGS: 165 15:35:22 -235.908965 2.2932 BFGS: 166 15:35:22 -235.908999 2.2909 BFGS: 167 15:35:22 -235.909021 2.2882 BFGS: 168 15:35:22 -235.909037 2.2871 BFGS: 169 15:35:22 -235.909049 2.2861 BFGS: 170 15:35:22 -235.909057 2.2866 BFGS: 171 15:35:22 -235.909063 2.2864 BFGS: 172 15:35:22 -235.909066 2.2877 BFGS: 173 15:35:22 -235.909068 2.2871 BFGS: 174 15:35:22 -235.909069 2.2879 BFGS: 175 15:35:22 -235.909070 2.2869 BFGS: 176 15:35:22 -235.909072 2.2852 BFGS: 177 15:35:22 -235.909074 2.2836 BFGS: 178 15:35:22 -235.909079 2.2808 BFGS: 179 15:35:22 -235.909089 2.2776 BFGS: 180 15:35:22 -235.909115 2.2719 BFGS: 181 15:35:22 -235.909178 2.2637 BFGS: 182 15:35:22 -235.909340 2.2495 BFGS: 183 15:35:22 -235.909749 2.2257 BFGS: 184 15:35:22 -235.910803 2.1836 BFGS: 185 15:35:22 -235.913499 2.1084 BFGS: 186 15:35:22 -235.920284 1.9720 BFGS: 187 15:35:22 -235.937667 1.7247 BFGS: 188 15:35:22 -235.985258 1.4944 BFGS: 189 15:35:22 -236.008438 2.4392 BFGS: 190 15:35:22 -236.072652 1.5318 BFGS: 191 15:35:22 -236.123856 0.9019 BFGS: 192 15:35:22 -236.162564 0.9043 BFGS: 193 15:35:22 -236.167726 0.6756 BFGS: 194 15:35:22 -236.172597 0.7788 BFGS: 195 15:35:22 -236.175126 0.8619 BFGS: 196 15:35:22 -236.177684 1.1188 BFGS: 197 15:35:22 -236.178344 1.1304 BFGS: 198 15:35:22 -236.183614 1.2182 BFGS: 199 15:35:22 -236.189090 1.2507 BFGS: 200 15:35:22 -236.202274 1.3069 BFGS: 201 15:35:22 -236.226988 1.2891 BFGS: 202 15:35:22 -236.249112 1.2253 BFGS: 203 15:35:22 -236.271152 0.9172 BFGS: 204 15:35:22 -236.282777 0.9262 BFGS: 205 15:35:22 -236.285764 1.1116 BFGS: 206 15:35:22 -236.287345 1.2548 BFGS: 207 15:35:22 -236.288450 1.4086 BFGS: 208 15:35:22 -236.288946 1.4444 BFGS: 209 15:35:22 -236.290012 1.4976 BFGS: 210 15:35:22 -236.290617 1.5012 BFGS: 211 15:35:22 -236.293039 1.4760 BFGS: 212 15:35:22 -236.297323 1.4012 BFGS: 213 15:35:22 -236.306888 1.2053 BFGS: 214 15:35:22 -236.321999 0.8976 BFGS: 215 15:35:22 -236.341025 0.8277 BFGS: 216 15:35:22 -236.358400 0.9071 BFGS: 217 15:35:22 -236.372097 0.7206 BFGS: 218 15:35:22 -236.385346 0.5079 BFGS: 219 15:35:22 -236.404224 0.5824 BFGS: 220 15:35:23 -236.471285 0.7565 BFGS: 221 15:35:23 -236.645474 1.5181 BFGS: 222 15:35:23 -236.880836 1.6388 BFGS: 223 15:35:23 -237.158168 1.9625 BFGS: 224 15:35:23 -237.400763 2.1354 BFGS: 225 15:35:23 -237.569485 2.1005 BFGS: 226 15:35:23 -237.746377 1.8004 BFGS: 227 15:35:23 -237.906117 1.3261 BFGS: 228 15:35:23 -238.057942 2.4233 BFGS: 229 15:35:23 -238.159002 2.5337 BFGS: 230 15:35:23 -238.278898 2.5584 BFGS: 231 15:35:23 -238.386181 2.8900 BFGS: 232 15:35:23 -238.487695 3.1101 BFGS: 233 15:35:23 -238.588401 2.4189 BFGS: 234 15:35:23 -238.538107 4.5213 BFGS: 235 15:35:23 -238.664545 1.9841 BFGS: 236 15:35:23 -238.684319 2.4045 BFGS: 237 15:35:23 -238.707577 2.2497 BFGS: 238 15:35:23 -238.714875 2.1703 BFGS: 239 15:35:23 -238.718200 2.0497 BFGS: 240 15:35:23 -238.718937 2.0429 BFGS: 241 15:35:23 -238.721004 2.0319 BFGS: 242 15:35:23 -238.722393 2.0408 BFGS: 243 15:35:23 -238.725767 2.0567 BFGS: 244 15:35:23 -238.731443 2.0558 BFGS: 245 15:35:23 -238.744548 1.9909 BFGS: 246 15:35:23 -238.769730 1.7595 BFGS: 247 15:35:23 -238.809348 1.2171 BFGS: 248 15:35:23 -238.846433 0.8217 BFGS: 249 15:35:23 -238.863076 0.2867 BFGS: 250 15:35:23 -238.865752 0.1985 BFGS: 251 15:35:23 -238.866045 0.1682 BFGS: 252 15:35:23 -238.866199 0.1485 BFGS: 253 15:35:23 -238.866276 0.1422 BFGS: 254 15:35:23 -238.866331 0.1578 BFGS: 255 15:35:23 -238.866354 0.1642 BFGS: 256 15:35:23 -238.866403 0.1823 BFGS: 257 15:35:23 -238.866426 0.1854 BFGS: 258 15:35:23 -238.866448 0.2017 BFGS: 259 15:35:23 -238.866493 0.1845 BFGS: 260 15:35:23 -238.866533 0.2000 BFGS: 261 15:35:23 -238.866730 0.2197 BFGS: 262 15:35:23 -238.867098 0.2313 BFGS: 263 15:35:23 -238.867726 0.1976 BFGS: 264 15:35:23 -238.868309 0.1145 BFGS: 265 15:35:23 -238.868549 0.0353 BFGS: 266 15:35:23 -238.868582 0.0071 BFGS: 267 15:35:23 -238.868584 0.0055 BFGS: 268 15:35:23 -238.868584 0.0053 BFGS: 269 15:35:23 -238.868584 0.0051 BFGS: 270 15:35:23 -238.868584 0.0053 BFGS: 271 15:35:23 -238.868584 0.0055 BFGS: 272 15:35:23 -238.868584 0.0055 BFGS: 273 15:35:23 -238.868584 0.0054 BFGS: 274 15:35:23 -238.868584 0.0054 BFGS: 275 15:35:23 -238.868584 0.0054 BFGS: 276 15:35:23 -238.868584 0.0067 BFGS: 277 15:35:23 -238.868585 0.0083 BFGS: 278 15:35:23 -238.868586 0.0099 BFGS: 279 15:35:23 -238.868588 0.0096 BFGS: 280 15:35:23 -238.868589 0.0061 BFGS: 281 15:35:23 -238.868590 0.0017 BFGS: 282 15:35:23 -238.868590 0.0002 BFGS: 283 15:35:23 -238.868590 0.0000 BFGS: 284 15:35:23 -238.868590 0.0000 BFGS: 285 15:35:23 -238.868590 0.0000 BFGS: 286 15:35:23 -238.868590 0.0000 BFGS: 287 15:35:23 -238.868590 0.0000 BFGS: 288 15:35:23 -238.868590 0.0000 BFGS: 289 15:35:23 -238.868590 0.0000 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