element(s): ['C', 'Si'] AFLOW prototype label: AB_hP38_156_7a6b6c_7a6b6c 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', 'z37', 'z38'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.094', '15.543891', '0.039430474', '0.14470115', '0.25001061', '0.46061394', '0.61850837', '0.93416308', '0.82891157', '0.2105292', '0.89471234', '0.42103578', '0.78942874', '0.10526689', '0.99997353', '0.57893489', '0.67100113', '0.9869322', '0.77632658', '0.5657508', '0.35534826', '0.19746324', '0.6315554', '0.94735182', '0.52627409', '0.73684203', '0.31577466', '0.15789526', '0.88167', '0.7237717', '0.51316777', '0.40784222', '0.30259195', '0.09220804', '0.26311478', '0.36839622', '0.47368651', '0.052630088', '0.68419366', '0.84209103'] 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', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.03943047] [0. 0. 0.14470115] [0. 0. 0.25001061] [0. 0. 0.46061394] [0. 0. 0.61850837] [0. 0. 0.93416308] [0. 0. 0.82891157] [0.33333333 0.66666667 0.67100113] [0.33333333 0.66666667 0.9869322 ] [0.33333333 0.66666667 0.77632658] [0.33333333 0.66666667 0.5657508 ] [0.33333333 0.66666667 0.35534826] [0.33333333 0.66666667 0.19746324] [0.66666667 0.33333333 0.88167 ] [0.66666667 0.33333333 0.7237717 ] [0.66666667 0.33333333 0.51316777] [0.66666667 0.33333333 0.40784222] [0.66666667 0.33333333 0.30259195] [0.66666667 0.33333333 0.09220804] [0. 0. 0.2105292 ] [0. 0. 0.89471234] [0. 0. 0.42103578] [0. 0. 0.78942874] [0. 0. 0.10526689] [0. 0. 0.99997353] [0. 0. 0.57893489] [0.33333333 0.66666667 0.6315554 ] [0.33333333 0.66666667 0.94735182] [0.33333333 0.66666667 0.52627409] [0.33333333 0.66666667 0.73684203] [0.33333333 0.66666667 0.31577466] [0.33333333 0.66666667 0.15789526] [0.66666667 0.33333333 0.26311478] [0.66666667 0.33333333 0.36839622] [0.66666667 0.33333333 0.47368651] [0.66666667 0.33333333 0.05263009] [0.66666667 0.33333333 0.68419366] [0.66666667 0.33333333 0.84209103]] spacegroup = 156 cell = [[3.094, 0, 0], [-1.547, 2.6794825993091, 0], [0, 0, 48.0928]] ========================================= Step Time Energy fmax BFGS: 0 15:36:47 -87.633112 21.5386 BFGS: 1 15:36:48 -90.867965 21.4938 BFGS: 2 15:36:48 -93.860182 20.8695 BFGS: 3 15:36:48 -96.888497 20.4024 BFGS: 4 15:36:48 -99.863914 19.9759 BFGS: 5 15:36:48 -102.766833 19.4467 BFGS: 6 15:36:48 -105.590823 19.0496 BFGS: 7 15:36:48 -108.339069 18.6182 BFGS: 8 15:36:48 -111.020545 18.1987 BFGS: 9 15:36:48 -113.632279 17.8478 BFGS: 10 15:36:48 -116.173337 17.5117 BFGS: 11 15:36:48 -118.647627 17.1814 BFGS: 12 15:36:48 -121.064077 16.8549 BFGS: 13 15:36:48 -123.415397 16.5368 BFGS: 14 15:36:48 -125.704648 16.2251 BFGS: 15 15:36:48 -127.938155 15.9163 BFGS: 16 15:36:48 -130.120345 15.6143 BFGS: 17 15:36:48 -132.249113 15.3157 BFGS: 18 15:36:48 -134.330657 15.0182 BFGS: 19 15:36:48 -136.369452 14.7278 BFGS: 20 15:36:48 -138.365019 14.4364 BFGS: 21 15:36:48 -140.317619 14.1530 BFGS: 22 15:36:48 -142.227400 13.8700 BFGS: 23 15:36:48 -144.096719 13.5942 BFGS: 24 15:36:48 -145.925496 13.3201 BFGS: 25 15:36:48 -147.714059 13.0504 BFGS: 26 15:36:48 -149.462959 12.7853 BFGS: 27 15:36:48 -151.173161 12.5227 BFGS: 28 15:36:48 -152.846123 12.2646 BFGS: 29 15:36:48 -154.481498 12.0108 BFGS: 30 15:36:48 -156.079468 11.7582 BFGS: 31 15:36:48 -157.641607 11.5129 BFGS: 32 15:36:48 -159.167934 11.2674 BFGS: 33 15:36:48 -160.659478 11.0276 BFGS: 34 15:36:48 -162.116357 10.7912 BFGS: 35 15:36:48 -163.538890 10.5560 BFGS: 36 15:36:48 -164.928556 10.3279 BFGS: 37 15:36:48 -166.285731 10.1052 BFGS: 38 15:36:48 -167.615516 9.8925 BFGS: 39 15:36:48 -168.931719 9.8130 BFGS: 40 15:36:48 -170.251725 9.8180 BFGS: 41 15:36:48 -171.596879 9.8375 BFGS: 42 15:36:48 -173.065456 9.8676 BFGS: 43 15:36:48 -174.381528 9.8466 BFGS: 44 15:36:48 -175.642169 9.8216 BFGS: 45 15:36:48 -176.893039 9.8077 BFGS: 46 15:36:48 -178.139997 9.8072 BFGS: 47 15:36:49 -179.386058 9.8023 BFGS: 48 15:36:49 -180.630494 9.7996 BFGS: 49 15:36:49 -181.875447 9.8012 BFGS: 50 15:36:49 -183.167987 9.8117 BFGS: 51 15:36:49 -184.411523 9.8027 BFGS: 52 15:36:49 -185.696686 9.8009 BFGS: 53 15:36:49 -186.991198 9.8025 BFGS: 54 15:36:49 -188.244223 9.7799 BFGS: 55 15:36:49 -189.521463 9.7672 BFGS: 56 15:36:49 -190.798771 9.7531 BFGS: 57 15:36:49 -192.078673 9.7365 BFGS: 58 15:36:49 -193.356636 9.7172 BFGS: 59 15:36:49 -194.632702 9.6956 BFGS: 60 15:36:49 -195.910313 9.6719 BFGS: 61 15:36:49 -197.186684 9.6460 BFGS: 62 15:36:49 -198.463927 9.6181 BFGS: 63 15:36:49 -199.744373 9.5879 BFGS: 64 15:36:49 -201.026881 9.5552 BFGS: 65 15:36:49 -202.311932 9.5208 BFGS: 66 15:36:49 -203.603783 9.4852 BFGS: 67 15:36:49 -204.898694 9.4470 BFGS: 68 15:36:49 -206.194229 9.4093 BFGS: 69 15:36:49 -207.514848 9.3701 BFGS: 70 15:36:49 -208.845323 9.3279 BFGS: 71 15:36:49 -210.174811 9.2806 BFGS: 72 15:36:49 -211.483526 9.2324 BFGS: 73 15:36:49 -212.747768 9.1776 BFGS: 74 15:36:49 -213.992965 9.1221 BFGS: 75 15:36:49 -215.241619 9.0613 BFGS: 76 15:36:49 -216.509749 8.9881 BFGS: 77 15:36:49 -217.793787 8.9140 BFGS: 78 15:36:49 -219.037965 8.8204 BFGS: 79 15:36:49 -220.311154 8.7025 BFGS: 80 15:36:49 -221.437579 8.6148 BFGS: 81 15:36:49 -222.598643 8.5008 BFGS: 82 15:36:49 -223.724703 8.3804 BFGS: 83 15:36:49 -224.809271 8.2551 BFGS: 84 15:36:49 -225.866245 8.1270 BFGS: 85 15:36:50 -226.920037 7.9922 BFGS: 86 15:36:50 -227.981835 7.8458 BFGS: 87 15:36:50 -229.053235 7.6850 BFGS: 88 15:36:50 -230.129325 7.5076 BFGS: 89 15:36:50 -231.189597 7.3076 BFGS: 90 15:36:50 -232.382514 7.1140 BFGS: 91 15:36:50 -233.478231 6.8883 BFGS: 92 15:36:50 -234.559674 6.6429 BFGS: 93 15:36:50 -235.598911 6.3685 BFGS: 94 15:36:50 -236.570517 6.0795 BFGS: 95 15:36:50 -237.481352 5.7634 BFGS: 96 15:36:50 -238.328935 5.4230 BFGS: 97 15:36:50 -239.104655 5.0562 BFGS: 98 15:36:50 -239.816259 4.6687 BFGS: 99 15:36:50 -240.449012 4.3415 BFGS: 100 15:36:50 -241.006456 4.3542 BFGS: 101 15:36:50 -241.481206 4.2348 BFGS: 102 15:36:50 -241.886009 4.1737 BFGS: 103 15:36:50 -242.221091 3.9430 BFGS: 104 15:36:50 -242.501043 3.8337 BFGS: 105 15:36:50 -242.725709 3.4392 BFGS: 106 15:36:50 -242.904081 3.1315 BFGS: 107 15:36:50 -243.041507 2.5376 BFGS: 108 15:36:50 -243.139328 2.1595 BFGS: 109 15:36:50 -243.203571 1.6267 BFGS: 110 15:36:50 -243.232217 1.1234 BFGS: 111 15:36:50 -243.262591 1.0112 BFGS: 112 15:36:50 -243.308565 1.3149 BFGS: 113 15:36:50 -243.314222 1.3458 BFGS: 114 15:36:50 -243.320767 1.0984 BFGS: 115 15:36:50 -243.329739 0.9969 BFGS: 116 15:36:50 -243.337136 0.7426 BFGS: 117 15:36:50 -243.345205 0.9200 BFGS: 118 15:36:50 -243.351465 0.8022 BFGS: 119 15:36:50 -243.356979 0.7567 BFGS: 120 15:36:50 -243.361783 0.7270 BFGS: 121 15:36:50 -243.366502 0.7686 BFGS: 122 15:36:50 -243.371158 0.8307 BFGS: 123 15:36:50 -243.374657 0.6930 BFGS: 124 15:36:50 -243.376984 0.6709 BFGS: 125 15:36:50 -243.378933 0.7527 BFGS: 126 15:36:50 -243.381235 0.7573 BFGS: 127 15:36:50 -243.384199 0.7806 BFGS: 128 15:36:50 -243.387880 0.6815 BFGS: 129 15:36:50 -243.391492 0.6809 BFGS: 130 15:36:50 -243.394105 0.7108 BFGS: 131 15:36:50 -243.395574 0.6561 BFGS: 132 15:36:50 -243.396463 0.6280 BFGS: 133 15:36:50 -243.397198 0.5933 BFGS: 134 15:36:50 -243.398093 0.5843 BFGS: 135 15:36:50 -243.399254 0.5851 BFGS: 136 15:36:50 -243.400584 0.7656 BFGS: 137 15:36:50 -243.401680 0.9508 BFGS: 138 15:36:50 -243.402393 1.0585 BFGS: 139 15:36:50 -243.402902 1.1098 BFGS: 140 15:36:50 -243.403444 1.1422 BFGS: 141 15:36:50 -243.404185 1.1827 BFGS: 142 15:36:50 -243.405319 1.2430 BFGS: 143 15:36:50 -243.406667 1.3376 BFGS: 144 15:36:50 -243.408260 1.3223 BFGS: 145 15:36:50 -243.410298 1.3992 BFGS: 146 15:36:50 -243.411682 1.4286 BFGS: 147 15:36:50 -243.412439 1.4427 BFGS: 148 15:36:50 -243.412927 1.4426 BFGS: 149 15:36:51 -243.413183 1.4376 BFGS: 150 15:36:51 -243.413349 1.4348 BFGS: 151 15:36:51 -243.413458 1.4369 BFGS: 152 15:36:51 -243.413536 1.4441 BFGS: 153 15:36:51 -243.413591 1.4539 BFGS: 154 15:36:51 -243.413636 1.4654 BFGS: 155 15:36:51 -243.413676 1.4773 BFGS: 156 15:36:51 -243.413721 1.4901 BFGS: 157 15:36:51 -243.413764 1.5008 BFGS: 158 15:36:51 -243.413796 1.5056 BFGS: 159 15:36:51 -243.413816 1.5049 BFGS: 160 15:36:51 -243.413830 1.5018 BFGS: 161 15:36:51 -243.413843 1.4975 BFGS: 162 15:36:51 -243.413858 1.4919 BFGS: 163 15:36:51 -243.413874 1.4854 BFGS: 164 15:36:51 -243.413888 1.4798 BFGS: 165 15:36:51 -243.413897 1.4763 BFGS: 166 15:36:51 -243.413903 1.4745 BFGS: 167 15:36:51 -243.413906 1.4732 BFGS: 168 15:36:51 -243.413908 1.4720 BFGS: 169 15:36:51 -243.413909 1.4709 BFGS: 170 15:36:51 -243.413910 1.4699 BFGS: 171 15:36:51 -243.413910 1.4692 BFGS: 172 15:36:51 -243.413910 1.4688 BFGS: 173 15:36:51 -243.413911 1.4688 BFGS: 174 15:36:51 -243.413911 1.4690 BFGS: 175 15:36:51 -243.413911 1.4693 BFGS: 176 15:36:51 -243.413911 1.4697 BFGS: 177 15:36:51 -243.413911 1.4700 BFGS: 178 15:36:51 -243.413911 1.4702 BFGS: 179 15:36:51 -243.413911 1.4704 BFGS: 180 15:36:51 -243.413911 1.4705 BFGS: 181 15:36:51 -243.413911 1.4706 BFGS: 182 15:36:51 -243.413911 1.4707 BFGS: 183 15:36:51 -243.413911 1.4707 BFGS: 184 15:36:51 -243.413911 1.4707 BFGS: 185 15:36:51 -243.413911 1.4707 BFGS: 186 15:36:51 -243.413911 1.4707 BFGS: 187 15:36:51 -243.413911 1.4707 BFGS: 188 15:36:51 -243.413911 1.4707 BFGS: 189 15:36:51 -243.413911 1.4706 BFGS: 190 15:36:51 -243.413911 1.4706 BFGS: 191 15:36:51 -243.413911 1.4704 BFGS: 192 15:36:51 -243.413911 1.4702 BFGS: 193 15:36:51 -243.413911 1.4699 BFGS: 194 15:36:51 -243.413911 1.4693 BFGS: 195 15:36:51 -243.413912 1.4683 BFGS: 196 15:36:51 -243.413913 1.4668 BFGS: 197 15:36:51 -243.413916 1.4642 BFGS: 198 15:36:51 -243.413924 1.4602 BFGS: 199 15:36:51 -243.413946 1.4536 BFGS: 200 15:36:51 -243.414000 1.4428 BFGS: 201 15:36:51 -243.414137 1.4247 BFGS: 202 15:36:51 -243.414481 1.3936 BFGS: 203 15:36:51 -243.415293 1.3418 BFGS: 204 15:36:51 -243.416216 1.3022 BFGS: 205 15:36:51 -243.417261 1.2689 BFGS: 206 15:36:51 -243.418394 1.2392 BFGS: 207 15:36:51 -243.419587 1.2117 BFGS: 208 15:36:51 -243.420818 1.1858 BFGS: 209 15:36:51 -243.422068 1.1612 BFGS: 210 15:36:51 -243.423325 1.1374 BFGS: 211 15:36:51 -243.424573 1.1145 BFGS: 212 15:36:51 -243.425803 1.0922 BFGS: 213 15:36:51 -243.427003 1.0704 BFGS: 214 15:36:51 -243.428166 1.0492 BFGS: 215 15:36:51 -243.429283 1.0283 BFGS: 216 15:36:51 -243.430350 1.0077 BFGS: 217 15:36:51 -243.431362 0.9875 BFGS: 218 15:36:51 -243.432314 0.9675 BFGS: 219 15:36:51 -243.433206 0.9477 BFGS: 220 15:36:51 -243.434036 0.9279 BFGS: 221 15:36:51 -243.434805 0.9083 BFGS: 222 15:36:51 -243.435515 0.8885 BFGS: 223 15:36:51 -243.436169 0.8686 BFGS: 224 15:36:51 -243.436770 0.8485 BFGS: 225 15:36:51 -243.437322 0.8279 BFGS: 226 15:36:51 -243.437831 0.8069 BFGS: 227 15:36:51 -243.438300 0.7852 BFGS: 228 15:36:51 -243.438733 0.7629 BFGS: 229 15:36:51 -243.439135 0.7398 BFGS: 230 15:36:51 -243.439508 0.7159 BFGS: 231 15:36:51 -243.439855 0.6913 BFGS: 232 15:36:51 -243.440177 0.6659 BFGS: 233 15:36:51 -243.440478 0.6397 BFGS: 234 15:36:51 -243.440756 0.6128 BFGS: 235 15:36:51 -243.441015 0.5852 BFGS: 236 15:36:51 -243.441254 0.5569 BFGS: 237 15:36:51 -243.441473 0.5280 BFGS: 238 15:36:51 -243.441674 0.4986 BFGS: 239 15:36:51 -243.441856 0.4685 BFGS: 240 15:36:51 -243.442020 0.4419 BFGS: 241 15:36:51 -243.442165 0.4484 BFGS: 242 15:36:51 -243.442292 0.4545 BFGS: 243 15:36:51 -243.442400 0.4601 BFGS: 244 15:36:51 -243.442489 0.4654 BFGS: 245 15:36:51 -243.442560 0.4703 BFGS: 246 15:36:51 -243.442610 0.4749 BFGS: 247 15:36:51 -243.442637 0.4783 BFGS: 248 15:36:51 -243.442648 0.4807 BFGS: 249 15:36:51 -243.442653 0.4816 BFGS: 250 15:36:52 -243.442655 0.4824 BFGS: 251 15:36:52 -243.442656 0.4821 BFGS: 252 15:36:52 -243.442656 0.4809 BFGS: 253 15:36:52 -243.442656 0.4805 BFGS: 254 15:36:52 -243.442657 0.4797 BFGS: 255 15:36:52 -243.442657 0.4791 BFGS: 256 15:36:52 -243.442658 0.4778 BFGS: 257 15:36:52 -243.442661 0.4759 BFGS: 258 15:36:52 -243.442669 0.4727 BFGS: 259 15:36:52 -243.442688 0.4673 BFGS: 260 15:36:52 -243.442738 0.4578 BFGS: 261 15:36:52 -243.442866 0.4406 BFGS: 262 15:36:52 -243.443123 0.4162 BFGS: 263 15:36:52 -243.443487 0.3911 BFGS: 264 15:36:52 -243.443952 0.3656 BFGS: 265 15:36:52 -243.444503 0.3568 BFGS: 266 15:36:52 -243.445122 0.3462 BFGS: 267 15:36:52 -243.445792 0.3321 BFGS: 268 15:36:52 -243.446497 0.3151 BFGS: 269 15:36:52 -243.447220 0.2955 BFGS: 270 15:36:52 -243.447945 0.2734 BFGS: 271 15:36:52 -243.448655 0.2492 BFGS: 272 15:36:52 -243.449334 0.2231 BFGS: 273 15:36:52 -243.449967 0.1952 BFGS: 274 15:36:52 -243.450538 0.1657 BFGS: 275 15:36:52 -243.451034 0.1346 BFGS: 276 15:36:52 -243.451441 0.1019 BFGS: 277 15:36:52 -243.451746 0.0677 BFGS: 278 15:36:52 -243.451933 0.0314 BFGS: 279 15:36:52 -243.451985 0.0070 BFGS: 280 15:36:52 -243.451986 0.0052 BFGS: 281 15:36:52 -243.451987 0.0001 BFGS: 282 15:36:52 -243.451987 0.0000 BFGS: 283 15:36:52 -243.451987 0.0000 BFGS: 284 15:36:52 -243.451987 0.0000 BFGS: 285 15:36:52 -243.451987 0.0000 BFGS: 286 15:36:52 -243.451987 0.0000 BFGS: 287 15:36:52 -243.451987 0.0000 BFGS: 288 15:36:52 -243.451987 0.0000 BFGS: 289 15:36:52 -243.451987 0.0000 Minimization converged after 289 steps. Maximum force component: 8.500685821921648e-09 eV/Angstrom Maximum stress component: 1.1203488223498786e-10 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', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 6.87888479e-02] [2.05120613e-29 0.00000000e+00 1.70009373e-01] [0.00000000e+00 2.11264454e-29 2.79117991e-01] [0.00000000e+00 0.00000000e+00 4.88557810e-01] [0.00000000e+00 3.55542618e-29 6.42560768e-01] [0.00000000e+00 1.75194913e-29 9.69545321e-01] [0.00000000e+00 0.00000000e+00 8.61914457e-01] [3.33333333e-01 6.66666667e-01 6.97427819e-01] [3.33333333e-01 6.66666667e-01 1.53195002e-02] [3.33333333e-01 6.66666667e-01 8.07048233e-01] [3.33333333e-01 6.66666667e-01 5.96209337e-01] [3.33333333e-01 6.66666667e-01 3.78852650e-01] [3.33333333e-01 6.66666667e-01 2.24849507e-01] [6.66666667e-01 3.33333333e-01 9.16184339e-01] [6.66666667e-01 3.33333333e-01 7.52233997e-01] [6.66666667e-01 3.33333333e-01 5.42826304e-01] [6.66666667e-01 3.33333333e-01 4.33717842e-01] [6.66666667e-01 3.33333333e-01 3.32501021e-01] [6.66666667e-01 3.33333333e-01 1.15145414e-01] [0.00000000e+00 0.00000000e+00 2.38426683e-01] [0.00000000e+00 0.00000000e+00 9.30367887e-01] [0.00000000e+00 0.00000000e+00 4.47325534e-01] [0.00000000e+00 0.00000000e+00 8.20670628e-01] [0.00000000e+00 0.00000000e+00 1.28787249e-01] [0.00000000e+00 0.00000000e+00 2.95959334e-02] [0.00000000e+00 0.00000000e+00 6.01021182e-01] [3.33333333e-01 6.66666667e-01 6.56203786e-01] [3.33333333e-01 6.66666667e-01 9.74290711e-01] [3.33333333e-01 6.66666667e-01 5.57023851e-01] [3.33333333e-01 6.66666667e-01 7.65842026e-01] [3.33333333e-01 6.66666667e-01 3.37312969e-01] [3.33333333e-01 6.66666667e-01 1.83617221e-01] [6.66666667e-01 3.33333333e-01 2.93315538e-01] [6.66666667e-01 3.33333333e-01 3.92495559e-01] [6.66666667e-01 3.33333333e-01 5.02134996e-01] [6.66666667e-01 3.33333333e-01 7.36059813e-02] [6.66666667e-01 3.33333333e-01 7.11033810e-01] [6.66666667e-01 3.33333333e-01 8.75499446e-01]] cellpar = Cell([[3.5355519479536475, -5.8632849142032e-17, -2.0752006110726806e-15], [-1.7677759739768237, 3.0618778033274086, 2.0663235305070587e-15], [-3.3227822893717e-14, 1.9017104169932426e-14, 52.4210488412322]]) forces = [[ 1.81875971e-24 -1.04091676e-24 -2.86934452e-09] [-3.22693459e-24 1.84685441e-24 5.09089315e-09] [ 4.20420918e-24 -2.40617281e-24 -6.63266611e-09] [ 1.52529668e-24 -8.72964986e-25 -2.40634640e-09] [-5.99721364e-25 3.43235357e-25 9.46135503e-10] [ 3.01391391e-25 -1.72493741e-25 -4.75482637e-10] [ 3.45578081e-25 -1.97782875e-25 -5.45192669e-10] [ 1.89361941e-24 -1.08376518e-24 -2.98742159e-09] [ 8.90049453e-25 -5.09397297e-25 -1.40416440e-09] [-3.24685650e-24 1.85825621e-24 5.12232246e-09] [ 7.04758758e-25 -4.03350853e-25 -1.11184514e-09] [ 2.80624714e-24 -1.60608459e-24 -4.42720605e-09] [ 2.47160204e-24 -1.41455893e-24 -3.89926152e-09] [-2.24349689e-24 1.28400871e-24 3.53939711e-09] [-1.34554712e-24 7.70089866e-25 2.12276896e-09] [ 1.20398527e-24 -6.89070526e-25 -1.89943744e-09] [ 1.80012004e-24 -1.03025318e-24 -2.83991464e-09] [-3.36316911e-24 1.92482479e-24 5.30582015e-09] [-1.75321802e-26 1.00341000e-26 2.76592083e-11] [-2.59953315e-24 1.48777706e-24 4.10108886e-09] [ 2.68597192e-24 -1.53724810e-24 -4.23745683e-09] [-3.04824776e-24 1.74458752e-24 4.80899232e-09] [ 5.38827988e-24 -3.08384573e-24 -8.50068582e-09] [ 8.28897484e-25 -4.74398514e-25 -1.30768951e-09] [-1.00354652e-24 5.74354473e-25 1.58322022e-09] [ 7.50856158e-25 -4.29733534e-25 -1.18456955e-09] [-1.02155845e-24 5.84663146e-25 1.61163630e-09] [-1.87900430e-24 1.07540059e-24 2.96436443e-09] [-1.05594662e-24 6.04344346e-25 1.66588794e-09] [ 1.30220179e-24 -7.45282264e-25 -2.05438628e-09] [-2.72144036e-24 1.55754757e-24 4.29341273e-09] [ 2.76067279e-25 -1.58000126e-25 -4.35530681e-10] [ 8.35998188e-25 -4.78462422e-25 -1.31889176e-09] [-1.50631304e-24 8.62091442e-25 2.37644427e-09] [ 6.59856082e-25 -3.77651396e-25 -1.04100848e-09] [-3.94825839e-26 2.25968585e-26 6.22887171e-11] [-1.86961278e-24 1.07002559e-24 2.94954812e-09] [-1.90578778e-24 1.09072944e-24 3.00661871e-09]] stress = [-8.15683575e-12 -8.15683575e-12 1.12034882e-10 6.01206377e-24 -1.04126823e-23 -3.67817954e-27] energy per atom = -6.40663123453176 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0