element(s): ['Cl', 'H', 'Na', 'O'] AFLOW prototype label: AB2CD5_mC72_15_f_2f_ae_5f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.1862', '0.34388553', '0.99807243', '139.6843', '0.20990763', '0.81832602', '0.27923233', '0.69514829', '0.34484875', '0.17189651', '0.48364391', '0.48033041', '0.059560824', '0.58350852', '0.92046769', '0.27880645', '0.83571923', '0.69476784', '0.2773952', '0.6412621', '0.83026008', '0.06402463', '0.65285811', '0.83164978', '0.49315929', '0.65407186', '0.43537637', '0.21329009', '0.55687862'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'H', 'H', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.81832602 0.27923233 0.69514829] [0.84484875 0.67189651 0.48364391] [0.98033041 0.55956082 0.58350852] [0. 0. 0. ] [0. 0.20990763 0.25 ] [0.92046769 0.27880645 0.83571923] [0.69476784 0.2773952 0.6412621 ] [0.83026008 0.06402463 0.65285811] [0.83164978 0.49315929 0.65407186] [0.93537637 0.71329009 0.55687862]] spacegroup = 15 cell = [[16.1862, 0, 0], [0, 5.5662, 0], [-12.318043233737, 0, 10.45226462982]] ========================================= Step Time Energy fmax BFGS: 0 14:09:05 71.847359 15.3888 BFGS: 1 14:09:06 48.493314 14.4380 BFGS: 2 14:09:06 26.526643 13.2818 BFGS: 3 14:09:06 6.298470 12.0837 BFGS: 4 14:09:07 -11.606829 10.5510 BFGS: 5 14:09:07 -27.095289 9.1661 BFGS: 6 14:09:07 -40.291657 7.7874 BFGS: 7 14:09:07 -51.439853 6.5377 BFGS: 8 14:09:08 -60.591457 5.4673 BFGS: 9 14:09:08 -68.397539 4.6751 BFGS: 10 14:09:08 -74.983780 4.0924 BFGS: 11 14:09:08 -80.661150 3.7353 BFGS: 12 14:09:09 -85.766351 3.5407 BFGS: 13 14:09:09 -90.484715 3.4314 BFGS: 14 14:09:09 -94.849967 3.3749 BFGS: 15 14:09:10 -98.969435 3.3432 BFGS: 16 14:09:10 -102.896203 3.2946 BFGS: 17 14:09:11 -106.722806 3.2797 BFGS: 18 14:09:11 -110.398359 3.1528 BFGS: 19 14:09:11 -113.910279 3.0007 BFGS: 20 14:09:12 -117.188330 2.7805 BFGS: 21 14:09:12 -120.205488 2.5157 BFGS: 22 14:09:12 -122.861348 2.7126 BFGS: 23 14:09:13 -125.899194 5.1146 BFGS: 24 14:09:13 -131.968729 11.7636 BFGS: 25 14:09:13 -141.146940 10.2917 BFGS: 26 14:09:14 -146.331239 3.0193 BFGS: 27 14:09:14 -147.734483 7.5175 BFGS: 28 14:09:15 -149.207702 4.4390 BFGS: 29 14:09:15 -150.304802 4.1690 BFGS: 30 14:09:16 -151.338655 3.7183 BFGS: 31 14:09:16 -152.306084 3.3352 BFGS: 32 14:09:16 -153.209601 3.0208 BFGS: 33 14:09:17 -154.067479 2.7206 BFGS: 34 14:09:17 -154.867091 2.4256 BFGS: 35 14:09:18 -155.639403 2.1278 BFGS: 36 14:09:18 -156.341887 1.8476 BFGS: 37 14:09:19 -157.015045 1.7154 BFGS: 38 14:09:19 -157.677018 1.6304 BFGS: 39 14:09:19 -158.328481 1.5725 BFGS: 40 14:09:20 -158.975411 1.5196 BFGS: 41 14:09:20 -159.655266 1.4720 BFGS: 42 14:09:20 -160.284594 1.4685 BFGS: 43 14:09:21 -160.936663 1.4573 BFGS: 44 14:09:21 -161.531095 1.4305 BFGS: 45 14:09:21 -162.095165 1.3791 BFGS: 46 14:09:22 -162.576833 1.3166 BFGS: 47 14:09:22 -163.010113 1.2548 BFGS: 48 14:09:22 -163.402135 1.1838 BFGS: 49 14:09:23 -163.765052 1.1461 BFGS: 50 14:09:23 -164.096424 1.1126 BFGS: 51 14:09:24 -164.410514 1.0867 BFGS: 52 14:09:24 -164.711407 1.0663 BFGS: 53 14:09:24 -164.998521 1.0337 BFGS: 54 14:09:25 -165.273873 1.0055 BFGS: 55 14:09:25 -165.539645 0.9786 BFGS: 56 14:09:25 -165.798213 0.9529 BFGS: 57 14:09:26 -166.051437 0.9312 BFGS: 58 14:09:26 -166.300688 0.9854 BFGS: 59 14:09:26 -166.546034 1.0322 BFGS: 60 14:09:27 -166.789793 1.0702 BFGS: 61 14:09:27 -167.031851 1.1038 BFGS: 62 14:09:27 -167.272753 1.1325 BFGS: 63 14:09:28 -167.512480 1.1574 BFGS: 64 14:09:28 -167.750832 1.1769 BFGS: 65 14:09:29 -167.987917 1.1930 BFGS: 66 14:09:29 -168.223688 1.2059 BFGS: 67 14:09:29 -168.458091 1.2159 BFGS: 68 14:09:29 -168.691634 1.2232 BFGS: 69 14:09:30 -168.919406 1.2346 BFGS: 70 14:09:30 -169.146563 1.2440 BFGS: 71 14:09:30 -169.372269 1.2516 BFGS: 72 14:09:31 -169.596200 1.2579 BFGS: 73 14:09:31 -169.818285 1.2619 BFGS: 74 14:09:31 -170.038215 1.2611 BFGS: 75 14:09:32 -170.256022 1.2614 BFGS: 76 14:09:32 -170.471700 1.2601 BFGS: 77 14:09:32 -170.685236 1.2575 BFGS: 78 14:09:33 -170.896629 1.2536 BFGS: 79 14:09:33 -171.107443 1.2483 BFGS: 80 14:09:33 -171.315161 1.2423 BFGS: 81 14:09:33 -171.520699 1.2353 BFGS: 82 14:09:34 -171.724043 1.2269 BFGS: 83 14:09:34 -171.925194 1.2174 BFGS: 84 14:09:34 -172.124147 1.2070 BFGS: 85 14:09:34 -172.320722 1.1957 BFGS: 86 14:09:35 -172.514973 1.1834 BFGS: 87 14:09:35 -172.705195 1.1702 BFGS: 88 14:09:35 -172.889632 1.1548 BFGS: 89 14:09:36 -173.072852 1.1402 BFGS: 90 14:09:36 -173.255085 1.1305 BFGS: 91 14:09:36 -173.436297 1.1216 BFGS: 92 14:09:37 -173.616157 1.1128 BFGS: 93 14:09:37 -173.795176 1.1038 BFGS: 94 14:09:37 -173.979052 1.0947 BFGS: 95 14:09:38 -174.179323 1.0704 BFGS: 96 14:09:38 -174.374394 1.0597 BFGS: 97 14:09:38 -174.565488 1.0484 BFGS: 98 14:09:39 -174.752974 1.0375 BFGS: 99 14:09:39 -174.936931 1.0145 BFGS: 100 14:09:39 -175.115175 1.0150 BFGS: 101 14:09:40 -175.290751 1.0007 BFGS: 102 14:09:40 -175.463579 0.9906 BFGS: 103 14:09:40 -175.633910 0.9788 BFGS: 104 14:09:40 -175.801842 0.9672 BFGS: 105 14:09:41 -175.967485 0.9551 BFGS: 106 14:09:41 -176.130526 0.9427 BFGS: 107 14:09:41 -176.291045 0.9300 BFGS: 108 14:09:42 -176.449123 0.9169 BFGS: 109 14:09:42 -176.604837 0.9035 BFGS: 110 14:09:42 -176.758258 0.8897 BFGS: 111 14:09:43 -176.909454 0.8756 BFGS: 112 14:09:43 -177.058487 0.8611 BFGS: 113 14:09:43 -177.205417 0.8462 BFGS: 114 14:09:44 -177.350298 0.8309 BFGS: 115 14:09:44 -177.493173 0.8153 BFGS: 116 14:09:44 -177.634075 0.7992 BFGS: 117 14:09:45 -177.773023 0.7828 BFGS: 118 14:09:45 -177.910016 0.7660 BFGS: 119 14:09:45 -178.045037 0.7488 BFGS: 120 14:09:45 -178.178051 0.7312 BFGS: 121 14:09:46 -178.309004 0.7134 BFGS: 122 14:09:46 -178.437829 0.6952 BFGS: 123 14:09:46 -178.564444 0.6768 BFGS: 124 14:09:46 -178.688755 0.6582 BFGS: 125 14:09:46 -178.810657 0.6409 BFGS: 126 14:09:46 -178.929871 0.6381 BFGS: 127 14:09:47 -179.046607 0.6357 BFGS: 128 14:09:47 -179.160582 0.6336 BFGS: 129 14:09:47 -179.271680 0.6318 BFGS: 130 14:09:47 -179.379790 0.6303 BFGS: 131 14:09:48 -179.484817 0.6292 BFGS: 132 14:09:48 -179.586688 0.6284 BFGS: 133 14:09:48 -179.685354 0.6279 BFGS: 134 14:09:48 -179.780800 0.6275 BFGS: 135 14:09:48 -179.873047 0.6274 BFGS: 136 14:09:49 -179.962153 0.6274 BFGS: 137 14:09:49 -180.048221 0.6275 BFGS: 138 14:09:49 -180.131364 0.6276 BFGS: 139 14:09:49 -180.211745 0.6276 BFGS: 140 14:09:49 -180.289539 0.6276 BFGS: 141 14:09:49 -180.364936 0.6274 BFGS: 142 14:09:50 -180.438130 0.6271 BFGS: 143 14:09:50 -180.509316 0.6265 BFGS: 144 14:09:50 -180.578679 0.6257 BFGS: 145 14:09:50 -180.655800 0.6237 BFGS: 146 14:09:50 -180.722155 0.6237 BFGS: 147 14:09:51 -180.786885 0.6216 BFGS: 148 14:09:51 -180.850474 0.6204 BFGS: 149 14:09:51 -180.912790 0.6179 BFGS: 150 14:09:51 -180.974180 0.6159 BFGS: 151 14:09:51 -181.034557 0.6131 BFGS: 152 14:09:51 -181.094139 0.6105 BFGS: 153 14:09:52 -181.152878 0.6074 BFGS: 154 14:09:52 -181.210915 0.6043 BFGS: 155 14:09:52 -181.268219 0.6008 BFGS: 156 14:09:52 -181.324945 0.5973 BFGS: 157 14:09:52 -181.380955 0.5936 BFGS: 158 14:09:53 -181.433715 0.5900 BFGS: 159 14:09:53 -181.488418 0.5859 BFGS: 160 14:09:53 -181.542586 0.5819 BFGS: 161 14:09:53 -181.596194 0.5776 BFGS: 162 14:09:53 -181.649288 0.5734 BFGS: 163 14:09:53 -181.701839 0.5690 BFGS: 164 14:09:54 -181.753889 0.5647 BFGS: 165 14:09:54 -181.805413 0.5602 BFGS: 166 14:09:54 -181.856450 0.5557 BFGS: 167 14:09:54 -181.907632 0.5565 BFGS: 168 14:09:54 -181.957187 0.5523 BFGS: 169 14:09:54 -182.006426 0.5481 BFGS: 170 14:09:54 -182.055195 0.5432 BFGS: 171 14:09:55 -182.103665 0.5387 BFGS: 172 14:09:55 -182.151671 0.5336 BFGS: 173 14:09:55 -182.199390 0.5291 BFGS: 174 14:09:55 -182.246646 0.5239 BFGS: 175 14:09:55 -182.293633 0.5194 BFGS: 176 14:09:55 -182.340216 0.5143 BFGS: 177 14:09:55 -182.386500 0.5098 BFGS: 178 14:09:55 -182.432322 0.5047 BFGS: 179 14:09:55 -182.477929 0.5003 BFGS: 180 14:09:55 -182.523070 0.4953 BFGS: 181 14:09:55 -182.568103 0.4910 BFGS: 182 14:09:56 -182.612589 0.4860 BFGS: 183 14:09:56 -182.656918 0.4818 BFGS: 184 14:09:56 -182.700765 0.4769 BFGS: 185 14:09:56 -182.744480 0.4728 BFGS: 186 14:09:56 -182.787713 0.4680 BFGS: 187 14:09:57 -182.830832 0.4640 BFGS: 188 14:09:57 -182.873481 0.4593 BFGS: 189 14:09:57 -182.916026 0.4555 BFGS: 190 14:09:57 -182.958126 0.4509 BFGS: 191 14:09:57 -183.000121 0.4472 BFGS: 192 14:09:57 -183.041709 0.4428 BFGS: 193 14:09:57 -183.083195 0.4392 BFGS: 194 14:09:57 -183.124315 0.4350 BFGS: 195 14:09:57 -183.165334 0.4315 BFGS: 196 14:09:57 -183.206034 0.4275 BFGS: 197 14:09:58 -183.246639 0.4241 BFGS: 198 14:09:58 -183.286975 0.4203 BFGS: 199 14:09:58 -183.327232 0.4170 BFGS: 200 14:09:58 -183.367273 0.4135 BFGS: 201 14:09:58 -183.407262 0.4103 BFGS: 202 14:09:58 -183.447093 0.4070 BFGS: 203 14:09:59 -183.486909 0.4040 BFGS: 204 14:09:59 -183.526689 0.4008 BFGS: 205 14:09:59 -183.566442 0.3979 BFGS: 206 14:09:59 -183.606164 0.3950 BFGS: 207 14:09:59 -183.645959 0.3922 BFGS: 208 14:09:59 -183.685780 0.3894 BFGS: 209 14:09:59 -183.725703 0.3867 BFGS: 210 14:10:00 -183.765808 0.3840 BFGS: 211 14:10:00 -183.805901 0.3814 BFGS: 212 14:10:00 -183.846078 0.3787 BFGS: 213 14:10:00 -183.886375 0.3762 BFGS: 214 14:10:00 -183.926642 0.3735 BFGS: 215 14:10:00 -183.968109 0.3719 BFGS: 216 14:10:01 -184.009421 0.3696 BFGS: 217 14:10:01 -184.050723 0.3697 BFGS: 218 14:10:01 -184.091944 0.3739 BFGS: 219 14:10:01 -184.133136 0.3781 BFGS: 220 14:10:01 -184.174289 0.3823 BFGS: 221 14:10:02 -184.215412 0.3864 BFGS: 222 14:10:02 -184.256503 0.3903 BFGS: 223 14:10:02 -184.297565 0.3942 BFGS: 224 14:10:03 -184.338593 0.3979 BFGS: 225 14:10:03 -184.379588 0.4015 BFGS: 226 14:10:03 -184.420545 0.4049 BFGS: 227 14:10:03 -184.461461 0.4082 BFGS: 228 14:10:03 -184.502334 0.4114 BFGS: 229 14:10:03 -184.543159 0.4143 BFGS: 230 14:10:03 -184.583916 0.4171 BFGS: 231 14:10:03 -184.624634 0.4198 BFGS: 232 14:10:03 -184.665293 0.4223 BFGS: 233 14:10:04 -184.705889 0.4246 BFGS: 234 14:10:04 -184.746417 0.4267 BFGS: 235 14:10:04 -184.786875 0.4287 BFGS: 236 14:10:04 -184.827258 0.4306 BFGS: 237 14:10:04 -184.867562 0.4322 BFGS: 238 14:10:05 -184.907783 0.4337 BFGS: 239 14:10:05 -184.947919 0.4351 BFGS: 240 14:10:05 -184.988112 0.4324 BFGS: 241 14:10:05 -185.028436 0.4347 BFGS: 242 14:10:05 -185.068708 0.4362 BFGS: 243 14:10:05 -185.108847 0.4371 BFGS: 244 14:10:05 -185.148890 0.4378 BFGS: 245 14:10:05 -185.188814 0.4383 BFGS: 246 14:10:05 -185.228626 0.4387 BFGS: 247 14:10:06 -185.268317 0.4389 BFGS: 248 14:10:06 -185.307887 0.4391 BFGS: 249 14:10:06 -185.347339 0.4390 BFGS: 250 14:10:06 -185.386703 0.4625 BFGS: 251 14:10:06 -185.428897 0.4586 BFGS: 252 14:10:06 -185.470631 0.4551 BFGS: 253 14:10:06 -185.512083 0.4524 BFGS: 254 14:10:06 -185.553186 0.4496 BFGS: 255 14:10:07 -185.594003 0.4519 BFGS: 256 14:10:07 -185.634519 0.4560 BFGS: 257 14:10:07 -185.677200 0.4594 BFGS: 258 14:10:07 -185.717273 0.4644 BFGS: 259 14:10:07 -185.757138 0.4672 BFGS: 260 14:10:07 -185.796661 0.4713 BFGS: 261 14:10:07 -185.836009 0.4729 BFGS: 262 14:10:07 -185.875036 0.4773 BFGS: 263 14:10:07 -185.913862 0.4797 BFGS: 264 14:10:07 -185.952414 0.4830 BFGS: 265 14:10:07 -185.990743 0.4855 BFGS: 266 14:10:07 -186.028818 0.4882 BFGS: 267 14:10:07 -186.066660 0.4904 BFGS: 268 14:10:07 -186.104252 0.4926 BFGS: 269 14:10:08 -186.141604 0.4945 BFGS: 270 14:10:08 -186.178705 0.4962 BFGS: 271 14:10:08 -186.215556 0.4975 BFGS: 272 14:10:08 -186.252150 0.4987 BFGS: 273 14:10:08 -186.288483 0.4995 BFGS: 274 14:10:08 -186.324549 0.5001 BFGS: 275 14:10:08 -186.360342 0.5003 BFGS: 276 14:10:08 -186.395854 0.5003 BFGS: 277 14:10:08 -186.431078 0.4999 BFGS: 278 14:10:08 -186.466005 0.4992 BFGS: 279 14:10:08 -186.500628 0.4981 BFGS: 280 14:10:08 -186.534936 0.4967 BFGS: 281 14:10:09 -186.568922 0.4950 BFGS: 282 14:10:09 -186.602930 0.4929 BFGS: 283 14:10:09 -186.637096 0.4949 BFGS: 284 14:10:09 -186.670974 0.4904 BFGS: 285 14:10:09 -186.704398 0.4881 BFGS: 286 14:10:09 -186.737470 0.4831 BFGS: 287 14:10:09 -186.770074 0.4802 BFGS: 288 14:10:09 -186.802298 0.4749 BFGS: 289 14:10:09 -186.833969 0.4714 BFGS: 290 14:10:09 -186.865322 0.4658 BFGS: 291 14:10:09 -186.896197 0.4619 BFGS: 292 14:10:09 -186.926674 0.4559 BFGS: 293 14:10:09 -186.956674 0.4517 BFGS: 294 14:10:10 -186.986277 0.4455 BFGS: 295 14:10:10 -187.015411 0.4411 BFGS: 296 14:10:10 -187.044156 0.4347 BFGS: 297 14:10:10 -187.072441 0.4304 BFGS: 298 14:10:10 -187.100355 0.4240 BFGS: 299 14:10:10 -187.127821 0.4200 BFGS: 300 14:10:10 -187.154940 0.4136 BFGS: 301 14:10:10 -187.181627 0.4101 BFGS: 302 14:10:10 -187.207998 0.4037 BFGS: 303 14:10:10 -187.233951 0.4010 BFGS: 304 14:10:11 -187.259628 0.3947 BFGS: 305 14:10:11 -187.284899 0.3930 BFGS: 306 14:10:11 -187.309941 0.3867 BFGS: 307 14:10:11 -187.334585 0.3862 BFGS: 308 14:10:11 -187.359053 0.3797 BFGS: 309 14:10:11 -187.383122 0.3807 BFGS: 310 14:10:11 -187.407081 0.3737 BFGS: 311 14:10:11 -187.430627 0.3766 BFGS: 312 14:10:11 -187.454135 0.3689 BFGS: 313 14:10:11 -187.477209 0.3737 BFGS: 314 14:10:12 -187.500314 0.3652 BFGS: 315 14:10:12 -187.522969 0.3715 BFGS: 316 14:10:12 -187.545705 0.3629 BFGS: 317 14:10:12 -187.568000 0.3695 BFGS: 318 14:10:12 -187.590385 0.3621 BFGS: 319 14:10:12 -187.612376 0.3679 BFGS: 320 14:10:12 -187.634428 0.3621 BFGS: 321 14:10:12 -187.656155 0.3666 BFGS: 322 14:10:12 -187.677899 0.3626 BFGS: 323 14:10:12 -187.699381 0.3658 BFGS: 324 14:10:12 -187.720844 0.3631 BFGS: 325 14:10:12 -187.742092 0.3653 BFGS: 326 14:10:13 -187.763294 0.3636 BFGS: 327 14:10:13 -187.784314 0.3651 BFGS: 328 14:10:13 -187.805269 0.3639 BFGS: 329 14:10:13 -187.826065 0.3649 BFGS: 330 14:10:13 -187.846783 0.3640 BFGS: 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1.2768 BFGS: 1449 14:10:58 -195.977287 1.2892 BFGS: 1450 14:10:58 -195.982478 1.2952 BFGS: 1451 14:10:58 -195.987711 1.2993 BFGS: 1452 14:10:58 -195.993047 1.2979 BFGS: 1453 14:10:58 -195.998431 1.2947 BFGS: 1454 14:10:58 -196.003907 1.2870 BFGS: 1455 14:10:58 -196.009424 1.2779 BFGS: 1456 14:10:58 -196.015014 1.2654 BFGS: 1457 14:10:58 -196.020631 1.2521 BFGS: 1458 14:10:58 -196.026302 1.2362 BFGS: 1459 14:10:58 -196.031988 1.2202 BFGS: 1460 14:10:58 -196.037712 1.2022 BFGS: 1461 14:10:58 -196.043443 1.1844 BFGS: 1462 14:10:58 -196.049204 1.1651 BFGS: 1463 14:10:59 -196.054968 1.1462 BFGS: 1464 14:10:59 -196.060758 1.1261 BFGS: 1465 14:10:59 -196.066552 1.1065 BFGS: 1466 14:10:59 -196.072341 1.0859 BFGS: 1467 14:10:59 -196.078179 1.0658 BFGS: 1468 14:10:59 -196.084034 1.0451 BFGS: 1469 14:10:59 -196.089905 1.0247 BFGS: 1470 14:10:59 -196.095806 1.0038 BFGS: 1471 14:10:59 -196.101727 0.9833 BFGS: 1472 14:10:59 -196.107682 0.9622 BFGS: 1473 14:10:59 -196.113663 0.9416 BFGS: 1474 14:10:59 -196.119684 0.9205 BFGS: 1475 14:10:59 -196.125738 0.8998 BFGS: 1476 14:10:59 -196.131834 0.8786 BFGS: 1477 14:10:59 -196.137971 0.8579 BFGS: 1478 14:10:59 -196.144155 0.8367 BFGS: 1479 14:10:59 -196.150387 0.8160 BFGS: 1480 14:10:59 -196.156679 0.7948 BFGS: 1481 14:10:59 -196.163016 0.7740 BFGS: 1482 14:10:59 -196.169402 0.7530 BFGS: 1483 14:10:59 -196.175858 0.7323 BFGS: 1484 14:10:59 -196.182359 0.7113 BFGS: 1485 14:10:59 -196.188943 0.6908 BFGS: 1486 14:10:59 -196.195567 0.6697 BFGS: 1487 14:10:59 -196.202291 0.6494 BFGS: 1488 14:10:59 -196.209041 0.6283 BFGS: 1489 14:10:59 -196.215922 0.6085 BFGS: 1490 14:11:00 -196.222800 0.5872 BFGS: 1491 14:11:00 -196.229861 0.5679 BFGS: 1492 14:11:00 -196.236870 0.5463 BFGS: 1493 14:11:00 -196.244140 0.5276 BFGS: 1494 14:11:00 -196.251301 0.5059 BFGS: 1495 14:11:00 -196.258800 0.4871 BFGS: 1496 14:11:00 -196.266181 0.4654 BFGS: 1497 14:11:00 -196.273931 0.4457 BFGS: 1498 14:11:00 -196.281618 0.4238 BFGS: 1499 14:11:00 -196.289667 0.4025 BFGS: 1500 14:11:00 -196.297716 0.3799 BFGS: 1501 14:11:00 -196.306112 0.3568 BFGS: 1502 14:11:00 -196.314542 0.3333 BFGS: 1503 14:11:00 -196.323304 0.3083 BFGS: 1504 14:11:00 -196.332105 0.2831 BFGS: 1505 14:11:00 -196.341224 0.2558 BFGS: 1506 14:11:00 -196.350349 0.2288 BFGS: 1507 14:11:00 -196.359777 0.1990 BFGS: 1508 14:11:00 -196.369131 0.1703 BFGS: 1509 14:11:00 -196.378802 0.1377 BFGS: 1510 14:11:00 -196.388182 0.1079 BFGS: 1511 14:11:00 -196.397860 0.0756 BFGS: 1512 14:11:00 -196.406930 0.0673 BFGS: 1513 14:11:00 -196.416342 0.0568 BFGS: 1514 14:11:00 -196.424244 0.0451 BFGS: 1515 14:11:00 -196.432664 0.1189 BFGS: 1516 14:11:00 -196.435408 0.0693 BFGS: 1517 14:11:01 -196.437540 0.1356 BFGS: 1518 14:11:01 -196.439688 0.1145 BFGS: 1519 14:11:01 -196.441453 0.1016 BFGS: 1520 14:11:01 -196.442909 0.0775 BFGS: 1521 14:11:01 -196.444138 0.0616 BFGS: 1522 14:11:01 -196.445104 0.0402 BFGS: 1523 14:11:01 -196.445883 0.0318 BFGS: 1524 14:11:01 -196.446472 0.0336 BFGS: 1525 14:11:01 -196.446935 0.0367 BFGS: 1526 14:11:01 -196.447331 0.0554 BFGS: 1527 14:11:01 -196.447740 0.0861 BFGS: 1528 14:11:01 -196.448390 0.0928 BFGS: 1529 14:11:01 -196.449027 0.1090 BFGS: 1530 14:11:01 -196.449540 0.0711 BFGS: 1531 14:11:01 -196.449962 0.0639 BFGS: 1532 14:11:01 -196.450581 0.0420 BFGS: 1533 14:11:01 -196.451174 0.0458 BFGS: 1534 14:11:01 -196.451509 0.0329 BFGS: 1535 14:11:01 -196.451710 0.0406 BFGS: 1536 14:11:01 -196.451876 0.0273 BFGS: 1537 14:11:01 -196.452103 0.0275 BFGS: 1538 14:11:01 -196.452374 0.0261 BFGS: 1539 14:11:01 -196.452671 0.0250 BFGS: 1540 14:11:01 -196.452971 0.0292 BFGS: 1541 14:11:01 -196.453314 0.0311 BFGS: 1542 14:11:01 -196.453645 0.0327 BFGS: 1543 14:11:01 -196.453979 0.0326 BFGS: 1544 14:11:02 -196.454478 0.0294 BFGS: 1545 14:11:02 -196.455184 0.0299 BFGS: 1546 14:11:02 -196.456155 0.0276 BFGS: 1547 14:11:02 -196.457411 0.0309 BFGS: 1548 14:11:02 -196.458914 0.0408 BFGS: 1549 14:11:02 -196.460372 0.0480 BFGS: 1550 14:11:02 -196.461808 0.0532 BFGS: 1551 14:11:02 -196.463228 0.0567 BFGS: 1552 14:11:02 -196.464631 0.0588 BFGS: 1553 14:11:02 -196.466014 0.0598 BFGS: 1554 14:11:02 -196.467372 0.0597 BFGS: 1555 14:11:02 -196.468699 0.0589 BFGS: 1556 14:11:02 -196.469990 0.0572 BFGS: 1557 14:11:02 -196.471240 0.0549 BFGS: 1558 14:11:02 -196.472459 0.0520 BFGS: 1559 14:11:02 -196.473613 0.0486 BFGS: 1560 14:11:02 -196.474710 0.0448 BFGS: 1561 14:11:02 -196.475755 0.0444 BFGS: 1562 14:11:02 -196.476709 0.0548 BFGS: 1563 14:11:02 -196.477667 0.0301 BFGS: 1564 14:11:02 -196.478415 0.0565 BFGS: 1565 14:11:02 -196.479155 0.0619 BFGS: 1566 14:11:02 -196.479841 0.0652 BFGS: 1567 14:11:02 -196.480476 0.0648 BFGS: 1568 14:11:02 -196.481058 0.0614 BFGS: 1569 14:11:02 -196.481586 0.0555 BFGS: 1570 14:11:02 -196.482059 0.0473 BFGS: 1571 14:11:03 -196.482473 0.0369 BFGS: 1572 14:11:03 -196.482823 0.0241 BFGS: 1573 14:11:03 -196.483126 0.0267 BFGS: 1574 14:11:03 -196.483391 0.0254 BFGS: 1575 14:11:03 -196.483604 0.0243 BFGS: 1576 14:11:03 -196.483782 0.0871 BFGS: 1577 14:11:03 -196.484134 0.0204 BFGS: 1578 14:11:03 -196.484706 0.0495 BFGS: 1579 14:11:03 -196.485284 0.0478 BFGS: 1580 14:11:03 -196.485624 0.0421 BFGS: 1581 14:11:03 -196.485998 0.0282 BFGS: 1582 14:11:03 -196.486325 0.0270 BFGS: 1583 14:11:03 -196.486725 0.0228 BFGS: 1584 14:11:03 -196.486984 0.0230 BFGS: 1585 14:11:03 -196.487323 0.0222 BFGS: 1586 14:11:03 -196.487598 0.0218 BFGS: 1587 14:11:03 -196.487890 0.0222 BFGS: 1588 14:11:03 -196.488137 0.0216 BFGS: 1589 14:11:03 -196.488417 0.0221 BFGS: 1590 14:11:03 -196.488639 0.0210 BFGS: 1591 14:11:03 -196.488904 0.0211 BFGS: 1592 14:11:03 -196.489145 0.0205 BFGS: 1593 14:11:03 -196.489415 0.0205 BFGS: 1594 14:11:03 -196.489672 0.0199 BFGS: 1595 14:11:03 -196.489959 0.0234 BFGS: 1596 14:11:03 -196.490219 0.0204 BFGS: 1597 14:11:04 -196.490523 0.0276 BFGS: 1598 14:11:04 -196.490786 0.0211 BFGS: 1599 14:11:04 -196.491091 0.0270 BFGS: 1600 14:11:04 -196.491369 0.0229 BFGS: 1601 14:11:04 -196.491675 0.0294 BFGS: 1602 14:11:04 -196.491955 0.0260 BFGS: 1603 14:11:04 -196.492261 0.0347 BFGS: 1604 14:11:04 -196.492525 0.0281 BFGS: 1605 14:11:04 -196.492823 0.0397 BFGS: 1606 14:11:04 -196.493066 0.0310 BFGS: 1607 14:11:04 -196.493338 0.0411 BFGS: 1608 14:11:04 -196.493566 0.0363 BFGS: 1609 14:11:04 -196.493810 0.0466 BFGS: 1610 14:11:04 -196.494011 0.0425 BFGS: 1611 14:11:04 -196.494227 0.0564 BFGS: 1612 14:11:04 -196.494391 0.0492 BFGS: 1613 14:11:04 -196.494574 0.0656 BFGS: 1614 14:11:04 -196.494714 0.0605 BFGS: 1615 14:11:04 -196.494872 0.0763 BFGS: 1616 14:11:04 -196.495001 0.0724 BFGS: 1617 14:11:04 -196.495149 0.0874 BFGS: 1618 14:11:04 -196.495276 0.0832 BFGS: 1619 14:11:04 -196.495452 0.1057 BFGS: 1620 14:11:04 -196.495608 0.0995 BFGS: 1621 14:11:04 -196.495846 0.1174 BFGS: 1622 14:11:04 -196.496112 0.1179 BFGS: 1623 14:11:04 -196.496515 0.1350 BFGS: 1624 14:11:04 -196.496979 0.1358 BFGS: 1625 14:11:05 -196.497672 0.1564 BFGS: 1626 14:11:05 -196.498425 0.1538 BFGS: 1627 14:11:05 -196.499295 0.1732 BFGS: 1628 14:11:05 -196.500241 0.1697 BFGS: 1629 14:11:05 -196.501297 0.1837 BFGS: 1630 14:11:05 -196.502479 0.1820 BFGS: 1631 14:11:05 -196.503802 0.1881 BFGS: 1632 14:11:05 -196.505239 0.1854 BFGS: 1633 14:11:05 -196.506524 0.1833 BFGS: 1634 14:11:05 -196.507709 0.1776 BFGS: 1635 14:11:05 -196.508795 0.1700 BFGS: 1636 14:11:05 -196.509797 0.1602 BFGS: 1637 14:11:05 -196.510721 0.1483 BFGS: 1638 14:11:05 -196.511573 0.1343 BFGS: 1639 14:11:05 -196.512356 0.1183 BFGS: 1640 14:11:05 -196.513074 0.1004 BFGS: 1641 14:11:05 -196.513729 0.0807 BFGS: 1642 14:11:05 -196.514321 0.0598 BFGS: 1643 14:11:05 -196.514849 0.0383 BFGS: 1644 14:11:05 -196.515335 0.0233 BFGS: 1645 14:11:05 -196.515712 0.0224 BFGS: 1646 14:11:05 -196.515984 0.0241 BFGS: 1647 14:11:05 -196.516106 0.0261 BFGS: 1648 14:11:05 -196.516132 0.0200 BFGS: 1649 14:11:05 -196.516194 0.0195 BFGS: 1650 14:11:05 -196.516218 0.0194 BFGS: 1651 14:11:05 -196.516240 0.0192 BFGS: 1652 14:11:06 -196.516246 0.0191 BFGS: 1653 14:11:06 -196.516251 0.0190 BFGS: 1654 14:11:06 -196.516255 0.0190 BFGS: 1655 14:11:06 -196.516261 0.0189 BFGS: 1656 14:11:06 -196.516272 0.0189 BFGS: 1657 14:11:06 -196.516291 0.0189 BFGS: 1658 14:11:06 -196.516315 0.0189 BFGS: 1659 14:11:06 -196.516349 0.0190 BFGS: 1660 14:11:06 -196.516402 0.0190 BFGS: 1661 14:11:06 -196.516491 0.0191 BFGS: 1662 14:11:06 -196.516627 0.0191 BFGS: 1663 14:11:06 -196.516815 0.0191 BFGS: 1664 14:11:06 -196.517060 0.0190 BFGS: 1665 14:11:06 -196.517428 0.0293 BFGS: 1666 14:11:06 -196.517910 0.0395 BFGS: 1667 14:11:06 -196.518443 0.0472 BFGS: 1668 14:11:06 -196.519042 0.0537 BFGS: 1669 14:11:06 -196.519664 0.0590 BFGS: 1670 14:11:06 -196.520281 0.0627 BFGS: 1671 14:11:06 -196.520894 0.0657 BFGS: 1672 14:11:06 -196.521499 0.0674 BFGS: 1673 14:11:06 -196.522097 0.0697 BFGS: 1674 14:11:06 -196.522674 0.0680 BFGS: 1675 14:11:06 -196.523260 0.0767 BFGS: 1676 14:11:06 -196.523763 0.0595 BFGS: 1677 14:11:06 -196.524319 0.0787 BFGS: 1678 14:11:07 -196.524813 0.0754 BFGS: 1679 14:11:07 -196.525297 0.0773 BFGS: 1680 14:11:07 -196.525756 0.0760 BFGS: 1681 14:11:07 -196.526194 0.0760 BFGS: 1682 14:11:07 -196.526609 0.0744 BFGS: 1683 14:11:07 -196.527002 0.0741 BFGS: 1684 14:11:07 -196.527370 0.0715 BFGS: 1685 14:11:07 -196.527717 0.0720 BFGS: 1686 14:11:07 -196.528041 0.0661 BFGS: 1687 14:11:07 -196.528343 0.0733 BFGS: 1688 14:11:07 -196.528624 0.0563 BFGS: 1689 14:11:07 -196.528880 0.0728 BFGS: 1690 14:11:07 -196.529124 0.0654 BFGS: 1691 14:11:07 -196.529354 0.0668 BFGS: 1692 14:11:07 -196.529578 0.0619 BFGS: 1693 14:11:07 -196.529794 0.0608 BFGS: 1694 14:11:07 -196.530011 0.0543 BFGS: 1695 14:11:07 -196.530222 0.0537 BFGS: 1696 14:11:07 -196.530442 0.0413 BFGS: 1697 14:11:07 -196.530635 0.0519 BFGS: 1698 14:11:07 -196.530856 0.0281 BFGS: 1699 14:11:07 -196.531014 0.0451 BFGS: 1700 14:11:07 -196.531195 0.0302 BFGS: 1701 14:11:07 -196.531324 0.0210 BFGS: 1702 14:11:07 -196.531371 0.0190 BFGS: 1703 14:11:07 -196.531361 0.0243 BFGS: 1704 14:11:07 -196.531381 0.0186 BFGS: 1705 14:11:08 -196.531385 0.0187 BFGS: 1706 14:11:08 -196.531439 0.0206 BFGS: 1707 14:11:08 -196.531473 0.0200 BFGS: 1708 14:11:08 -196.531590 0.0194 BFGS: 1709 14:11:08 -196.531818 0.0187 BFGS: 1710 14:11:08 -196.532143 0.0201 BFGS: 1711 14:11:08 -196.532543 0.0278 BFGS: 1712 14:11:08 -196.532982 0.0334 BFGS: 1713 14:11:08 -196.533442 0.0376 BFGS: 1714 14:11:08 -196.533917 0.0407 BFGS: 1715 14:11:08 -196.534406 0.0430 BFGS: 1716 14:11:08 -196.534905 0.0448 BFGS: 1717 14:11:08 -196.535413 0.0462 BFGS: 1718 14:11:08 -196.535927 0.0472 BFGS: 1719 14:11:08 -196.536446 0.0479 BFGS: 1720 14:11:08 -196.536967 0.0484 BFGS: 1721 14:11:08 -196.537491 0.0487 BFGS: 1722 14:11:08 -196.538014 0.0488 BFGS: 1723 14:11:08 -196.538537 0.0488 BFGS: 1724 14:11:08 -196.539059 0.0487 BFGS: 1725 14:11:08 -196.539577 0.0485 BFGS: 1726 14:11:08 -196.540091 0.0482 BFGS: 1727 14:11:08 -196.540602 0.0479 BFGS: 1728 14:11:08 -196.541107 0.0475 BFGS: 1729 14:11:08 -196.541606 0.0470 BFGS: 1730 14:11:08 -196.542099 0.0465 BFGS: 1731 14:11:09 -196.542586 0.0460 BFGS: 1732 14:11:09 -196.543065 0.0455 BFGS: 1733 14:11:09 -196.543537 0.0449 BFGS: 1734 14:11:09 -196.544001 0.0443 BFGS: 1735 14:11:09 -196.544457 0.0436 BFGS: 1736 14:11:09 -196.544905 0.0430 BFGS: 1737 14:11:09 -196.545344 0.0424 BFGS: 1738 14:11:09 -196.545775 0.0417 BFGS: 1739 14:11:09 -196.546196 0.0410 BFGS: 1740 14:11:09 -196.546609 0.0403 BFGS: 1741 14:11:09 -196.547014 0.0397 BFGS: 1742 14:11:09 -196.547408 0.0390 BFGS: 1743 14:11:09 -196.547794 0.0383 BFGS: 1744 14:11:09 -196.548171 0.0375 BFGS: 1745 14:11:09 -196.548539 0.0369 BFGS: 1746 14:11:09 -196.548897 0.0361 BFGS: 1747 14:11:09 -196.549246 0.0354 BFGS: 1748 14:11:09 -196.549586 0.0347 BFGS: 1749 14:11:09 -196.549917 0.0340 BFGS: 1750 14:11:09 -196.550238 0.0332 BFGS: 1751 14:11:09 -196.550550 0.0326 BFGS: 1752 14:11:09 -196.550852 0.0317 BFGS: 1753 14:11:09 -196.551147 0.0312 BFGS: 1754 14:11:09 -196.551430 0.0301 BFGS: 1755 14:11:09 -196.551708 0.0299 BFGS: 1756 14:11:09 -196.551971 0.0284 BFGS: 1757 14:11:10 -196.552233 0.0289 BFGS: 1758 14:11:10 -196.552474 0.0264 BFGS: 1759 14:11:10 -196.552722 0.0281 BFGS: 1760 14:11:10 -196.552943 0.0248 BFGS: 1761 14:11:10 -196.553172 0.0266 BFGS: 1762 14:11:10 -196.553379 0.0238 BFGS: 1763 14:11:10 -196.553586 0.0249 BFGS: 1764 14:11:10 -196.553777 0.0225 BFGS: 1765 14:11:10 -196.553936 0.0233 BFGS: 1766 14:11:10 -196.554111 0.0211 BFGS: 1767 14:11:10 -196.554281 0.0218 BFGS: 1768 14:11:10 -196.554439 0.0197 BFGS: 1769 14:11:10 -196.554591 0.0202 BFGS: 1770 14:11:10 -196.554733 0.0183 BFGS: 1771 14:11:10 -196.554868 0.0185 BFGS: 1772 14:11:10 -196.554992 0.0168 BFGS: 1773 14:11:10 -196.555110 0.0169 BFGS: 1774 14:11:10 -196.555218 0.0152 BFGS: 1775 14:11:10 -196.555319 0.0153 BFGS: 1776 14:11:10 -196.555411 0.0135 BFGS: 1777 14:11:10 -196.555496 0.0138 BFGS: 1778 14:11:10 -196.555570 0.0116 BFGS: 1779 14:11:11 -196.555640 0.0124 BFGS: 1780 14:11:11 -196.555698 0.0094 BFGS: 1781 14:11:11 -196.555751 0.0111 BFGS: 1782 14:11:11 -196.555793 0.0074 BFGS: 1783 14:11:11 -196.555831 0.0094 BFGS: 1784 14:11:11 -196.555857 0.0056 BFGS: 1785 14:11:11 -196.555879 0.0070 BFGS: 1786 14:11:11 -196.555890 0.0035 BFGS: 1787 14:11:11 -196.555896 0.0048 BFGS: 1788 14:11:11 -196.555895 0.0005 BFGS: 1789 14:11:11 -196.555895 0.0024 BFGS: 1790 14:11:11 -196.555896 0.0025 BFGS: 1791 14:11:11 -196.555897 0.0011 BFGS: 1792 14:11:11 -196.555898 0.0004 BFGS: 1793 14:11:11 -196.555897 0.0004 BFGS: 1794 14:11:11 -196.555897 0.0005 BFGS: 1795 14:11:11 -196.555897 0.0002 BFGS: 1796 14:11:11 -196.555897 0.0000 BFGS: 1797 14:11:12 -196.555897 0.0001 BFGS: 1798 14:11:12 -196.555897 0.0000 BFGS: 1799 14:11:12 -196.555897 0.0000 BFGS: 1800 14:11:12 -196.555897 0.0000 BFGS: 1801 14:11:12 -196.555897 0.0000 BFGS: 1802 14:11:12 -196.555897 0.0000 BFGS: 1803 14:11:12 -196.555897 0.0000 BFGS: 1804 14:11:12 -196.555897 0.0000 BFGS: 1805 14:11:12 -196.555897 0.0000 BFGS: 1806 14:11:12 -196.555897 0.0000 BFGS: 1807 14:11:12 -196.555897 0.0000 BFGS: 1808 14:11:12 -196.555897 0.0000 BFGS: 1809 14:11:12 -196.555897 0.0000 BFGS: 1810 14:11:12 -196.555897 0.0000 BFGS: 1811 14:11:12 -196.555897 0.0000 BFGS: 1812 14:11:12 -196.555897 0.0000 Minimization converged after 1812 steps. Maximum force component: 4.906729190089306e-09 eV/Angstrom Maximum stress component: 1.5268373821183612e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[7.63173816e-01 7.58448385e-02 6.27899566e-01] [2.36826184e-01 7.58448385e-02 8.72100434e-01] [2.63173816e-01 5.75844838e-01 6.27899566e-01] [7.36826184e-01 5.75844838e-01 8.72100434e-01] [2.36826184e-01 9.24155162e-01 3.72100434e-01] [7.63173816e-01 9.24155162e-01 1.27899566e-01] [7.36826184e-01 4.24155162e-01 3.72100434e-01] [2.63173816e-01 4.24155162e-01 1.27899566e-01] [8.84733828e-01 5.03537909e-01 6.20397073e-01] [1.15266172e-01 5.03537909e-01 8.79602927e-01] [3.84733828e-01 3.53790851e-03 6.20397073e-01] [6.15266172e-01 3.53790851e-03 8.79602927e-01] [1.15266172e-01 4.96462091e-01 3.79602927e-01] [8.84733828e-01 4.96462091e-01 1.20397073e-01] [6.15266172e-01 9.96462091e-01 3.79602927e-01] [3.84733828e-01 9.96462091e-01 1.20397073e-01] [9.82508290e-01 3.41901924e-01 6.00301358e-01] [1.74917101e-02 3.41901924e-01 8.99698642e-01] [4.82508290e-01 8.41901924e-01 6.00301358e-01] [5.17491710e-01 8.41901924e-01 8.99698642e-01] [1.74917101e-02 6.58098076e-01 3.99698642e-01] [9.82508290e-01 6.58098076e-01 1.00301358e-01] [5.17491710e-01 1.58098076e-01 3.99698642e-01] [4.82508290e-01 1.58098076e-01 1.00301358e-01] [0.00000000e+00 1.59566386e-16 0.00000000e+00] [1.47666107e-15 7.71253359e-32 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [7.38242471e-16 3.06322344e-01 2.50000000e-01] [5.00000000e-01 8.06322344e-01 2.50000000e-01] [1.72257182e-15 6.93677656e-01 7.50000000e-01] [5.00000000e-01 1.93677656e-01 7.50000000e-01] [5.50049684e-03 2.39360411e-01 9.26360890e-01] [9.94499503e-01 2.39360411e-01 5.73639110e-01] [5.05500497e-01 7.39360411e-01 9.26360890e-01] [4.94499503e-01 7.39360411e-01 5.73639110e-01] [9.94499503e-01 7.60639589e-01 7.36391097e-02] [5.50049684e-03 7.60639589e-01 4.26360890e-01] [4.94499503e-01 2.60639589e-01 7.36391097e-02] [5.05500497e-01 2.60639589e-01 4.26360890e-01] [5.03321642e-01 3.67958539e-01 6.30948098e-01] [4.96678358e-01 3.67958539e-01 8.69051902e-01] [3.32164155e-03 8.67958539e-01 6.30948098e-01] [9.96678358e-01 8.67958539e-01 8.69051902e-01] [4.96678358e-01 6.32041461e-01 3.69051902e-01] [5.03321642e-01 6.32041461e-01 1.30948098e-01] [9.96678358e-01 1.32041461e-01 3.69051902e-01] [3.32164155e-03 1.32041461e-01 1.30948098e-01] [7.28263434e-01 5.07616201e-01 6.18388576e-01] [2.71736566e-01 5.07616201e-01 8.81611424e-01] [2.28263434e-01 7.61620072e-03 6.18388576e-01] [7.71736566e-01 7.61620072e-03 8.81611424e-01] [2.71736566e-01 4.92383799e-01 3.81611424e-01] [7.28263434e-01 4.92383799e-01 1.18388576e-01] [7.71736566e-01 9.92383799e-01 3.81611424e-01] [2.28263434e-01 9.92383799e-01 1.18388576e-01] [7.51139569e-01 6.51891907e-01 6.21447388e-01] [2.48860431e-01 6.51891907e-01 8.78552612e-01] [2.51139569e-01 1.51891907e-01 6.21447388e-01] [7.48860431e-01 1.51891907e-01 8.78552612e-01] [2.48860431e-01 3.48108093e-01 3.78552612e-01] [7.51139569e-01 3.48108093e-01 1.21447388e-01] [7.48860431e-01 8.48108093e-01 3.78552612e-01] [2.51139569e-01 8.48108093e-01 1.21447388e-01] [9.55991381e-01 5.07575507e-01 6.40588098e-01] [4.40086194e-02 5.07575507e-01 8.59411902e-01] [4.55991381e-01 7.57550694e-03 6.40588098e-01] [5.44008619e-01 7.57550694e-03 8.59411902e-01] [4.40086194e-02 4.92424493e-01 3.59411902e-01] [9.55991381e-01 4.92424493e-01 1.40588098e-01] [5.44008619e-01 9.92424493e-01 3.59411902e-01] [4.55991381e-01 9.92424493e-01 1.40588098e-01]] cellpar = Cell([[14.435460181473193, 1.238842006572428e-17, 3.2838049207562805], [4.150012396853992e-18, 8.390400552518267, 2.0143905111356048e-17], [-10.075692284961786, 2.1609575354384675e-17, 10.947674487528753]]) forces = [[ 3.64475188e-11 -4.98782749e-10 3.71594249e-10] [-3.64475188e-11 -4.98782749e-10 -3.71594249e-10] [ 3.64475188e-11 -4.98782749e-10 3.71594249e-10] [-3.64475188e-11 -4.98782749e-10 -3.71594249e-10] [-3.64475188e-11 4.98782749e-10 -3.71594249e-10] [ 3.64475188e-11 4.98782749e-10 3.71594249e-10] [-3.64475188e-11 4.98782749e-10 -3.71594249e-10] [ 3.64475188e-11 4.98782749e-10 3.71594249e-10] [-1.23261210e-09 2.66071600e-10 5.73616308e-10] [ 1.23261210e-09 2.66071600e-10 -5.73616308e-10] [-1.23261210e-09 2.66071600e-10 5.73616308e-10] [ 1.23261210e-09 2.66071600e-10 -5.73616308e-10] [ 1.23261210e-09 -2.66071600e-10 -5.73616308e-10] [-1.23261210e-09 -2.66071600e-10 5.73616308e-10] [ 1.23261210e-09 -2.66071600e-10 -5.73616308e-10] [-1.23261210e-09 -2.66071600e-10 5.73616308e-10] [-9.61127968e-11 -6.85253897e-11 -1.65851593e-10] [ 9.61127968e-11 -6.85253897e-11 1.65851593e-10] [-9.61127968e-11 -6.85253897e-11 -1.65851593e-10] [ 9.61127968e-11 -6.85253897e-11 1.65851593e-10] [ 9.61127968e-11 6.85253897e-11 1.65851593e-10] [-9.61127968e-11 6.85253897e-11 -1.65851593e-10] [ 9.61127968e-11 6.85253897e-11 1.65851593e-10] [-9.61127968e-11 6.85253897e-11 -1.65851593e-10] [-9.48916521e-28 5.29508718e-29 -8.84295875e-28] [ 1.10056014e-28 2.64754359e-29 3.59253047e-28] [-7.28804492e-28 -6.25455377e-46 -1.65789781e-28] [ 7.28804492e-28 6.25455377e-46 1.65789781e-28] [-2.37620902e-27 3.38148906e-10 3.57541879e-27] [-1.86751656e-27 3.38148906e-10 3.02270248e-27] [ 8.50131630e-28 -3.38148906e-10 -1.91726985e-27] [-1.67253296e-28 -3.38148906e-10 -8.11837221e-28] [ 5.25440997e-10 5.62979557e-10 1.02086493e-10] [-5.25440997e-10 5.62979557e-10 -1.02086493e-10] [ 5.25440997e-10 5.62979557e-10 1.02086493e-10] [-5.25440997e-10 5.62979557e-10 -1.02086493e-10] [-5.25440997e-10 -5.62979557e-10 -1.02086493e-10] [ 5.25440997e-10 -5.62979557e-10 1.02086493e-10] [-5.25440997e-10 -5.62979557e-10 -1.02086493e-10] [ 5.25440997e-10 -5.62979557e-10 1.02086493e-10] [ 9.05075311e-10 7.25981358e-10 -4.31419184e-10] [-9.05075311e-10 7.25981358e-10 4.31419184e-10] [ 9.05075311e-10 7.25981358e-10 -4.31419184e-10] [-9.05075311e-10 7.25981358e-10 4.31419184e-10] [-9.05075311e-10 -7.25981358e-10 4.31419184e-10] [ 9.05075311e-10 -7.25981358e-10 -4.31419184e-10] [-9.05075311e-10 -7.25981358e-10 4.31419184e-10] [ 9.05075311e-10 -7.25981358e-10 -4.31419184e-10] [-8.38826614e-10 -4.90672380e-09 -7.17375538e-10] [ 8.38826614e-10 -4.90672380e-09 7.17375538e-10] [-8.38826614e-10 -4.90672380e-09 -7.17375538e-10] [ 8.38826614e-10 -4.90672380e-09 7.17375538e-10] [ 8.38826614e-10 4.90672380e-09 7.17375538e-10] [-8.38826614e-10 4.90672380e-09 -7.17375538e-10] [ 8.38826614e-10 4.90672380e-09 7.17375538e-10] [-8.38826614e-10 4.90672380e-09 -7.17375538e-10] [ 1.17203409e-09 4.90672919e-09 3.85895338e-10] [-1.17203409e-09 4.90672919e-09 -3.85895338e-10] [ 1.17203409e-09 4.90672919e-09 3.85895338e-10] [-1.17203409e-09 4.90672919e-09 -3.85895338e-10] [-1.17203409e-09 -4.90672919e-09 -3.85895338e-10] [ 1.17203409e-09 -4.90672919e-09 3.85895338e-10] [-1.17203409e-09 -4.90672919e-09 -3.85895338e-10] [ 1.17203409e-09 -4.90672919e-09 3.85895338e-10] [ 2.04626349e-09 -7.84659606e-10 -6.49441466e-10] [-2.04626349e-09 -7.84659606e-10 6.49441466e-10] [ 2.04626349e-09 -7.84659606e-10 -6.49441466e-10] [-2.04626349e-09 -7.84659606e-10 6.49441466e-10] [-2.04626349e-09 7.84659606e-10 6.49441466e-10] [ 2.04626349e-09 7.84659606e-10 -6.49441466e-10] [-2.04626349e-09 7.84659606e-10 6.49441466e-10] [ 2.04626349e-09 7.84659606e-10 -6.49441466e-10]] stress = [-9.98418867e-12 -1.52683738e-11 -1.85741835e-12 -5.30570474e-28 -8.03053729e-12 -2.30426393e-27] energy per atom = -2.669580576016419 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0