element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B5CD_hR54_161_2b_5b_b_b Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.514628', '1.2062069', '0.69222332', '0.90719908', '0.50339295', '0.70262604', '0.037987377', '0.37202327', '0.67928086', '0.28977969', '0.34035701', '0.61389078', '0.21365904', '0.53303942', '0.81216722', '0.90195935', '0.56811626', '0.59834466', '0.93572694', '0.59562991', '0.66669015', '0.7857935', '0.44754403', '0.6574486', '0.19047165', '0.41604927', '0.75498184', '0.003310305', '0.22958873'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'N', 'O'] representative atom coordinates = [[0.99128487 0.1975455 0.70093845] [0.33174714 0.99885563 0.3708789 ] [0.24280834 0.09611551 0.43647252] [0.16036103 0.92049033 0.45352975] [0.05141961 0.19263135 0.76074761] [0.88844416 0.11427059 0.7099005 ] [0.03334759 0.18579853 0.63334256] [0.23612543 0.0052739 0.42132317] [0.42568821 0.0997049 0.32929362]] spacegroup = 161 cell = [[11.5146, 0, 0], [-5.7573, 9.9719361144163, 0], [0, 0, 13.889]] ========================================= Step Time Energy fmax BFGS: 0 15:59:41 -712.147238 9.001607 BFGS: 1 15:59:43 -717.616971 14.252161 BFGS: 2 15:59:44 -725.101645 3.883682 BFGS: 3 15:59:45 -723.995860 7.150456 BFGS: 4 15:59:47 -728.802729 7.425844 BFGS: 5 15:59:48 -720.862171 12.029238 BFGS: 6 15:59:50 -727.203577 5.711494 BFGS: 7 15:59:51 -729.758543 6.701021 BFGS: 8 15:59:53 -729.016528 4.774289 BFGS: 9 15:59:56 -729.787330 5.315840 BFGS: 10 15:59:57 -715.447412 23.479077 BFGS: 11 15:59:59 -728.650825 8.232322 BFGS: 12 16:00:00 -723.905175 8.068339 BFGS: 13 16:00:01 -728.788386 4.976339 BFGS: 14 16:00:02 -729.677365 9.854173 BFGS: 15 16:00:04 -729.850891 4.387421 BFGS: 16 16:00:05 -730.490883 4.515051 BFGS: 17 16:00:07 -716.690696 21.281113 BFGS: 18 16:00:08 -729.476943 7.833514 BFGS: 19 16:00:10 -724.883703 6.484961 BFGS: 20 16:00:11 -729.349862 3.663549 BFGS: 21 16:00:13 -728.753784 9.207010 BFGS: 22 16:00:16 -730.560782 4.127708 BFGS: 23 16:00:17 -731.222643 1.324555 BFGS: 24 16:00:18 -731.353404 2.661923 BFGS: 25 16:00:20 -731.586102 1.074836 BFGS: 26 16:00:21 -732.121939 1.460080 BFGS: 27 16:00:23 -732.468761 1.005719 BFGS: 28 16:00:24 -732.694864 0.923452 BFGS: 29 16:00:25 -732.892099 0.944244 BFGS: 30 16:00:27 -733.055172 0.917021 BFGS: 31 16:00:29 -733.283303 0.861303 BFGS: 32 16:00:30 -733.485316 0.833255 BFGS: 33 16:00:33 -733.697419 0.590155 BFGS: 34 16:00:35 -733.891926 0.343620 BFGS: 35 16:00:37 -734.072511 0.311530 BFGS: 36 16:00:39 -734.238136 0.340176 BFGS: 37 16:00:40 -734.390500 0.389824 BFGS: 38 16:00:42 -734.526525 0.405289 BFGS: 39 16:00:44 -734.647539 0.382794 BFGS: 40 16:00:46 -734.749837 0.413915 BFGS: 41 16:00:46 -734.842230 0.401587 BFGS: 42 16:00:48 -734.921479 0.424491 BFGS: 43 16:00:48 -735.003391 0.391921 BFGS: 44 16:00:50 -735.031968 0.393575 BFGS: 45 16:00:51 -735.108215 0.373702 BFGS: 46 16:00:52 -735.209353 0.345557 BFGS: 47 16:00:54 -735.334598 0.563665 BFGS: 48 16:00:55 -735.467519 0.864639 BFGS: 49 16:00:57 -735.601548 1.145305 BFGS: 50 16:00:59 -735.718627 0.330932 BFGS: 51 16:01:00 -735.762492 0.300474 BFGS: 52 16:01:01 -735.818138 0.201297 BFGS: 53 16:01:02 -735.854463 0.256318 BFGS: 54 16:01:05 -735.875864 0.123957 BFGS: 55 16:01:06 -735.888433 0.100883 BFGS: 56 16:01:07 -735.901344 0.129600 BFGS: 57 16:01:08 -735.914620 0.173255 BFGS: 58 16:01:10 -735.926021 0.164477 BFGS: 59 16:01:12 -735.936530 0.127762 BFGS: 60 16:01:14 -735.948992 0.129704 BFGS: 61 16:01:16 -735.963630 0.123162 BFGS: 62 16:01:17 -735.976804 0.113246 BFGS: 63 16:01:18 -735.986064 0.096980 BFGS: 64 16:01:19 -735.993442 0.086313 BFGS: 65 16:01:21 -736.002354 0.163507 BFGS: 66 16:01:23 -736.013922 0.235762 BFGS: 67 16:01:25 -736.025720 0.251223 BFGS: 68 16:01:26 -736.034117 0.187207 BFGS: 69 16:01:27 -736.039095 0.101725 BFGS: 70 16:01:28 -736.042772 0.094769 BFGS: 71 16:01:29 -736.046768 0.096385 BFGS: 72 16:01:31 -736.050693 0.113256 BFGS: 73 16:01:32 -736.053358 0.093606 BFGS: 74 16:01:34 -736.054926 0.091908 BFGS: 75 16:01:37 -736.056577 0.090774 BFGS: 76 16:01:38 -736.059788 0.132401 BFGS: 77 16:01:39 -736.066832 0.249372 BFGS: 78 16:01:40 -736.074265 0.309909 BFGS: 79 16:01:42 -736.082298 0.343678 BFGS: 80 16:01:43 -736.090739 0.363445 BFGS: 81 16:01:44 -736.099447 0.375281 BFGS: 82 16:01:45 -736.108335 0.382256 BFGS: 83 16:01:48 -736.117345 0.386121 BFGS: 84 16:01:49 -736.126443 0.387920 BFGS: 85 16:01:52 -736.135602 0.388310 BFGS: 86 16:01:55 -736.144805 0.387717 BFGS: 87 16:01:57 -736.154039 0.386427 BFGS: 88 16:02:00 -736.163293 0.384636 BFGS: 89 16:02:03 -736.172558 0.382481 BFGS: 90 16:02:05 -736.181829 0.380060 BFGS: 91 16:02:06 -736.191099 0.377447 BFGS: 92 16:02:08 -736.200364 0.374694 BFGS: 93 16:02:11 -736.209619 0.371844 BFGS: 94 16:02:14 -736.218860 0.368929 BFGS: 95 16:02:16 -736.228084 0.365973 BFGS: 96 16:02:17 -736.237288 0.362998 BFGS: 97 16:02:18 -736.246469 0.360019 BFGS: 98 16:02:20 -736.255625 0.357051 BFGS: 99 16:02:21 -736.264753 0.354106 BFGS: 100 16:02:22 -736.273851 0.351192 BFGS: 101 16:02:23 -736.282919 0.348319 BFGS: 102 16:02:24 -736.291953 0.345494 BFGS: 103 16:02:25 -736.303132 0.342725 BFGS: 104 16:02:26 -736.312069 0.340153 BFGS: 105 16:02:28 -736.321011 0.337744 BFGS: 106 16:02:28 -736.329907 0.335491 BFGS: 107 16:02:30 -736.338773 0.332858 BFGS: 108 16:02:31 -736.347596 0.330686 BFGS: 109 16:02:32 -736.356383 0.328246 BFGS: 110 16:02:34 -736.365128 0.326165 BFGS: 111 16:02:35 -736.373835 0.323951 BFGS: 112 16:02:37 -736.382500 0.322018 BFGS: 113 16:02:38 -736.391127 0.320036 BFGS: 114 16:02:39 -736.399712 0.318295 BFGS: 115 16:02:41 -736.408259 0.316558 BFGS: 116 16:02:43 -736.416766 0.315043 BFGS: 117 16:02:44 -736.425236 0.313567 BFGS: 118 16:02:47 -736.433668 0.312312 BFGS: 119 16:02:49 -736.442066 0.311120 BFGS: 120 16:02:51 -736.450428 0.310159 BFGS: 121 16:02:52 -736.458759 0.309280 BFGS: 122 16:02:53 -736.467060 0.308649 BFGS: 123 16:02:54 -736.475334 0.308114 BFGS: 124 16:02:55 -736.483582 0.307854 BFGS: 125 16:02:56 -736.491810 0.307698 BFGS: 126 16:02:57 -736.500020 0.307850 BFGS: 127 16:03:00 -736.508218 0.308108 BFGS: 128 16:03:01 -736.516406 0.308714 BFGS: 129 16:03:05 -736.524590 0.309417 BFGS: 130 16:03:06 -736.532773 0.310499 BFGS: 131 16:03:08 -736.540960 0.311726 BFGS: 132 16:03:10 -736.549167 0.313409 BFGS: 133 16:03:11 -736.557421 0.314636 BFGS: 134 16:03:14 -736.565724 0.316766 BFGS: 135 16:03:17 -736.574119 0.317231 BFGS: 136 16:03:19 -736.582569 0.321998 BFGS: 137 16:03:21 -736.590930 0.333650 BFGS: 138 16:03:25 -736.599664 0.334194 BFGS: 139 16:03:27 -736.608489 0.335781 BFGS: 140 16:03:29 -736.617495 0.337323 BFGS: 141 16:03:30 -736.626696 0.338805 BFGS: 142 16:03:32 -736.636133 0.340457 BFGS: 143 16:03:32 -736.653756 0.342191 BFGS: 144 16:03:34 -736.663866 0.343896 BFGS: 145 16:03:35 -736.674157 0.344531 BFGS: 146 16:03:37 -736.684870 0.347906 BFGS: 147 16:03:40 -736.696012 0.350055 BFGS: 148 16:03:42 -736.707695 0.353867 BFGS: 149 16:03:44 -736.719960 0.357444 BFGS: 150 16:03:46 -736.732893 0.362254 BFGS: 151 16:03:48 -736.746537 0.367386 BFGS: 152 16:03:50 -736.760940 0.373507 BFGS: 153 16:03:52 -736.776100 0.380037 BFGS: 154 16:03:53 -736.791976 0.387088 BFGS: 155 16:03:54 -736.808459 0.394040 BFGS: 156 16:03:56 -736.853029 0.400674 BFGS: 157 16:03:57 -736.869846 0.405883 BFGS: 158 16:03:59 -736.886574 0.412307 BFGS: 159 16:04:01 -736.911452 0.419679 BFGS: 160 16:04:02 -736.927918 0.424634 BFGS: 161 16:04:05 -736.944037 0.425811 BFGS: 162 16:04:07 -736.959771 0.426704 BFGS: 163 16:04:09 -736.975046 0.423259 BFGS: 164 16:04:10 -736.989801 0.417882 BFGS: 165 16:04:13 -737.003991 0.408758 BFGS: 166 16:04:14 -737.016069 0.397493 BFGS: 167 16:04:16 -737.029097 0.382670 BFGS: 168 16:04:19 -737.041516 0.367810 BFGS: 169 16:04:20 -737.053353 0.349507 BFGS: 170 16:04:22 -737.064641 0.331157 BFGS: 171 16:04:23 -737.075405 0.310720 BFGS: 172 16:04:25 -737.085689 0.290674 BFGS: 173 16:04:26 -737.095526 0.269393 BFGS: 174 16:04:27 -737.104958 0.248903 BFGS: 175 16:04:28 -737.114019 0.227727 BFGS: 176 16:04:29 -737.122747 0.207660 BFGS: 177 16:04:31 -737.131170 0.187223 BFGS: 178 16:04:32 -737.139323 0.168135 BFGS: 179 16:04:34 -737.147226 0.148816 BFGS: 180 16:04:35 -737.154909 0.131040 BFGS: 181 16:04:37 -737.162386 0.113039 BFGS: 182 16:04:38 -737.169683 0.096762 BFGS: 183 16:04:40 -737.176809 0.089115 BFGS: 184 16:04:43 -737.185658 0.088964 BFGS: 185 16:04:44 -737.192511 0.089014 BFGS: 186 16:04:46 -737.199222 0.088777 BFGS: 187 16:04:48 -737.205809 0.089475 BFGS: 188 16:04:49 -737.212287 0.092288 BFGS: 189 16:04:52 -737.218655 0.092999 BFGS: 190 16:04:54 -737.224927 0.095738 BFGS: 191 16:04:56 -737.231099 0.095888 BFGS: 192 16:04:58 -737.237185 0.098644 BFGS: 193 16:05:02 -737.243177 0.098173 BFGS: 194 16:05:04 -737.249092 0.101020 BFGS: 195 16:05:05 -737.254916 0.099909 BFGS: 196 16:05:07 -737.260669 0.102850 BFGS: 197 16:05:08 -737.266334 0.101185 BFGS: 198 16:05:11 -737.271930 0.104091 BFGS: 199 16:05:12 -737.277441 0.102105 BFGS: 200 16:05:14 -737.282885 0.104691 BFGS: 201 16:05:15 -737.288245 0.102686 BFGS: 202 16:05:16 -737.293537 0.104724 BFGS: 203 16:05:18 -737.298748 0.108800 BFGS: 204 16:05:20 -737.303889 0.111285 BFGS: 205 16:05:21 -737.308950 0.116120 BFGS: 206 16:05:22 -737.313940 0.118189 BFGS: 207 16:05:23 -737.318850 0.121923 BFGS: 208 16:05:24 -737.323686 0.123549 BFGS: 209 16:05:26 -737.328443 0.126308 BFGS: 210 16:05:27 -737.333123 0.127456 BFGS: 211 16:05:29 -737.337723 0.129354 BFGS: 212 16:05:31 -737.357302 0.129917 BFGS: 213 16:05:32 -737.361778 0.128858 BFGS: 214 16:05:33 -737.366189 0.135399 BFGS: 215 16:05:35 -737.370516 0.133302 BFGS: 216 16:05:35 -737.374759 0.136179 BFGS: 217 16:05:36 -737.378917 0.133719 BFGS: 218 16:05:37 -737.382988 0.134698 BFGS: 219 16:05:39 -737.386971 0.132168 BFGS: 220 16:05:41 -737.390866 0.131934 BFGS: 221 16:05:42 -737.394672 0.129305 BFGS: 222 16:05:45 -737.398387 0.128191 BFGS: 223 16:05:46 -737.402010 0.125378 BFGS: 224 16:05:47 -737.405542 0.123566 BFGS: 225 16:05:49 -737.408980 0.120498 BFGS: 226 16:05:50 -737.412325 0.118096 BFGS: 227 16:05:52 -737.415574 0.114726 BFGS: 228 16:05:53 -737.418729 0.111800 BFGS: 229 16:05:55 -737.421787 0.108094 BFGS: 230 16:05:59 -737.424749 0.104688 BFGS: 231 16:06:00 -737.427615 0.100625 BFGS: 232 16:06:02 -737.430383 0.096766 BFGS: 233 16:06:04 -737.433055 0.092329 BFGS: 234 16:06:05 -737.435630 0.088034 BFGS: 235 16:06:06 -737.438108 0.083208 BFGS: 236 16:06:08 -737.440491 0.078486 BFGS: 237 16:06:09 -737.442779 0.073251 BFGS: 238 16:06:10 -737.444973 0.068103 BFGS: 239 16:06:11 -737.447076 0.062439 BFGS: 240 16:06:13 -737.449090 0.057848 BFGS: 241 16:06:13 -737.451017 0.056943 BFGS: 242 16:06:14 -737.452862 0.056072 BFGS: 243 16:06:16 -737.454629 0.055152 BFGS: 244 16:06:18 -737.456325 0.054273 BFGS: 245 16:06:20 -737.457955 0.053336 BFGS: 246 16:06:21 -737.459531 0.052453 BFGS: 247 16:06:23 -737.461062 0.051496 BFGS: 248 16:06:25 -737.462564 0.050617 BFGS: 249 16:06:27 -737.464053 0.049636 BFGS: 250 16:06:30 -737.465550 0.048775 BFGS: 251 16:06:32 -737.467082 0.047763 BFGS: 252 16:06:35 -737.468679 0.046945 BFGS: 253 16:06:38 -737.470380 0.045890 BFGS: 254 16:06:41 -737.472225 0.052561 BFGS: 255 16:06:44 -737.474268 0.065446 BFGS: 256 16:06:45 -737.476566 0.074108 BFGS: 257 16:06:46 -737.491286 0.089485 BFGS: 258 16:06:47 -737.494088 0.095621 BFGS: 259 16:06:49 -737.497349 0.117978 BFGS: 260 16:06:50 -737.501164 0.119620 BFGS: 261 16:06:51 -737.505618 0.144483 BFGS: 262 16:06:52 -737.510899 0.143662 BFGS: 263 16:06:54 -737.517111 0.169320 BFGS: 264 16:06:55 -737.524595 0.165803 BFGS: 265 16:06:57 -737.533545 0.189379 BFGS: 266 16:06:59 -737.544687 0.177872 BFGS: 267 16:07:01 -737.558711 0.193607 BFGS: 268 16:07:02 -737.576064 0.203800 BFGS: 269 16:07:03 -737.587731 0.201271 BFGS: 270 16:07:03 -737.597069 0.206740 BFGS: 271 16:07:04 -737.606144 0.245228 BFGS: 272 16:07:05 -737.614969 0.241803 BFGS: 273 16:07:08 -737.624144 0.268526 BFGS: 274 16:07:09 -737.633304 0.242607 BFGS: 275 16:07:12 -737.643098 0.264428 BFGS: 276 16:07:13 -737.652906 0.206616 BFGS: 277 16:07:14 -737.663857 0.242992 BFGS: 278 16:07:16 -737.674932 0.136822 BFGS: 279 16:07:17 -737.688977 0.270206 BFGS: 280 16:07:18 -737.698818 0.107799 BFGS: 281 16:07:20 -737.703939 0.096176 BFGS: 282 16:07:21 -737.708022 0.121468 BFGS: 283 16:07:25 -737.711849 0.131993 BFGS: 284 16:07:27 -737.715489 0.143261 BFGS: 285 16:07:28 -737.719001 0.151589 BFGS: 286 16:07:30 -737.722405 0.158795 BFGS: 287 16:07:31 -737.725716 0.164600 BFGS: 288 16:07:33 -737.728944 0.169372 BFGS: 289 16:07:35 -737.732095 0.173141 BFGS: 290 16:07:36 -737.735175 0.176031 BFGS: 291 16:07:37 -737.738186 0.178079 BFGS: 292 16:07:39 -737.741131 0.179338 BFGS: 293 16:07:40 -737.744009 0.179828 BFGS: 294 16:07:42 -737.746822 0.179565 BFGS: 295 16:07:43 -737.749566 0.178548 BFGS: 296 16:07:46 -737.752239 0.176769 BFGS: 297 16:07:46 -737.754839 0.174206 BFGS: 298 16:07:48 -737.757362 0.170828 BFGS: 299 16:07:49 -737.759802 0.166586 BFGS: 300 16:07:50 -737.772360 0.161414 BFGS: 301 16:07:51 -737.774549 0.155197 BFGS: 302 16:07:52 -737.776682 0.147973 BFGS: 303 16:07:53 -737.778700 0.139797 BFGS: 304 16:07:55 -737.780606 0.130233 BFGS: 305 16:07:56 -737.782381 0.118911 BFGS: 306 16:07:57 -737.784013 0.105409 BFGS: 307 16:07:59 -737.785482 0.088605 BFGS: 308 16:08:00 -737.786771 0.066319 BFGS: 309 16:08:01 -737.787794 0.049390 BFGS: 310 16:08:02 -737.788418 0.048243 BFGS: 311 16:08:04 -737.789617 0.047108 BFGS: 312 16:08:06 -737.790426 0.046464 BFGS: 313 16:08:08 -737.791087 0.046281 BFGS: 314 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16:17:42 -738.747071 0.000075 BFGS: 715 16:17:43 -738.747071 0.000046 BFGS: 716 16:17:44 -738.747071 0.000017 BFGS: 717 16:17:45 -738.747071 0.000013 BFGS: 718 16:17:46 -738.747071 0.000010 BFGS: 719 16:17:47 -738.747071 0.000006 BFGS: 720 16:17:49 -738.747071 0.000003 BFGS: 721 16:17:51 -738.747071 0.000004 BFGS: 722 16:17:53 -738.747071 0.000002 BFGS: 723 16:17:55 -738.747071 0.000001 BFGS: 724 16:17:57 -738.747071 0.000000 BFGS: 725 16:17:59 -738.747071 0.000000 BFGS: 726 16:18:00 -738.747071 0.000000 BFGS: 727 16:18:01 -738.747071 0.000000 BFGS: 728 16:18:02 -738.747071 0.000000 Minimization converged after 728 steps. Maximum force component: 7.767406511127723e-09 eV/Angstrom Maximum stress component: 1.648098172878443e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[1.78885999e-02 1.95165718e-01 7.02729039e-01] [8.04834282e-01 8.22722882e-01 7.02729039e-01] [1.77277118e-01 9.82111400e-01 7.02729039e-01] [8.04834282e-01 9.82111400e-01 2.02729039e-01] [1.77277118e-01 1.95165718e-01 2.02729039e-01] [1.78885999e-02 8.22722882e-01 2.02729039e-01] [6.84555267e-01 5.28499051e-01 3.60623724e-02] [4.71500949e-01 1.56056216e-01 3.60623724e-02] [8.43943784e-01 3.15444733e-01 3.60623724e-02] [4.71500949e-01 3.15444733e-01 5.36062372e-01] [8.43943784e-01 5.28499051e-01 5.36062372e-01] [6.84555267e-01 1.56056216e-01 5.36062372e-01] [3.51221933e-01 8.61832384e-01 3.69395706e-01] [1.38167616e-01 4.89389549e-01 3.69395706e-01] [5.10610451e-01 6.48778067e-01 3.69395706e-01] [1.38167616e-01 6.48778067e-01 8.69395706e-01] [5.10610451e-01 8.61832384e-01 8.69395706e-01] [3.51221933e-01 4.89389549e-01 8.69395706e-01] [3.34040816e-01 9.86941432e-01 3.71301304e-01] [1.30585683e-02 3.47099385e-01 3.71301304e-01] [6.52900615e-01 6.65959184e-01 3.71301304e-01] 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[7.88610068e-01 1.92743935e-01 3.06551127e-01] [4.04133867e-01 2.11389932e-01 3.06551127e-01] [8.07256065e-01 5.95866133e-01 3.06551127e-01] [4.73922731e-01 5.44723265e-01 1.39884460e-01] [4.55276735e-01 9.29199466e-01 1.39884460e-01] [7.08005337e-02 5.26077269e-01 1.39884460e-01] [4.55276735e-01 5.26077269e-01 6.39884460e-01] [7.08005337e-02 5.44723265e-01 6.39884460e-01] [4.73922731e-01 9.29199466e-01 6.39884460e-01] [9.88869079e-01 1.38505921e-01 7.85875294e-01] [8.61494079e-01 8.50363158e-01 7.85875294e-01] [1.49636842e-01 1.11309206e-02 7.85875294e-01] [8.61494079e-01 1.11309206e-02 2.85875294e-01] [1.49636842e-01 1.38505921e-01 2.85875294e-01] [9.88869079e-01 8.50363158e-01 2.85875294e-01] [6.55535746e-01 4.71839255e-01 1.19208627e-01] [5.28160745e-01 1.83696492e-01 1.19208627e-01] [8.16303508e-01 3.44464254e-01 1.19208627e-01] [5.28160745e-01 3.44464254e-01 6.19208627e-01] [8.16303508e-01 4.71839255e-01 6.19208627e-01] [6.55535746e-01 1.83696492e-01 6.19208627e-01] [3.22202413e-01 8.05172588e-01 4.52541960e-01] [1.94827412e-01 5.17029825e-01 4.52541960e-01] [4.82970175e-01 6.77797587e-01 4.52541960e-01] [1.94827412e-01 6.77797587e-01 9.52541960e-01] [4.82970175e-01 8.05172588e-01 9.52541960e-01] [3.22202413e-01 5.17029825e-01 9.52541960e-01] [9.54435435e-01 1.20141602e-01 6.35095067e-01] [8.79858398e-01 8.34293833e-01 6.35095067e-01] [1.65706167e-01 4.55645652e-02 6.35095067e-01] [8.79858398e-01 4.55645652e-02 1.35095067e-01] [1.65706167e-01 1.20141602e-01 1.35095067e-01] [9.54435435e-01 8.34293833e-01 1.35095067e-01] [6.21102101e-01 4.53474935e-01 9.68428400e-01] [5.46525065e-01 1.67627166e-01 9.68428400e-01] [8.32372834e-01 3.78897899e-01 9.68428400e-01] [5.46525065e-01 3.78897899e-01 4.68428400e-01] [8.32372834e-01 4.53474935e-01 4.68428400e-01] [6.21102101e-01 1.67627166e-01 4.68428400e-01] [2.87768768e-01 7.86808269e-01 3.01761733e-01] [2.13191731e-01 5.00960499e-01 3.01761733e-01] [4.99039501e-01 7.12231232e-01 3.01761733e-01] 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[2.28829909e-01 9.89129830e-01 4.24713960e-01] [1.08701695e-02 2.39700079e-01 4.24713960e-01] [7.60299921e-01 7.71170091e-01 4.24713960e-01] [1.08701695e-02 7.71170091e-01 9.24713960e-01] [7.60299921e-01 9.89129830e-01 9.24713960e-01] [2.28829909e-01 2.39700079e-01 9.24713960e-01] [8.95496576e-01 3.22463164e-01 7.58047293e-01] [6.77536836e-01 5.73033412e-01 7.58047293e-01] [4.26966588e-01 1.04503424e-01 7.58047293e-01] [6.77536836e-01 1.04503424e-01 2.58047293e-01] [4.26966588e-01 3.22463164e-01 2.58047293e-01] [8.95496576e-01 5.73033412e-01 2.58047293e-01] [5.62163242e-01 6.55796497e-01 9.13806265e-02] [3.44203503e-01 9.06366745e-01 9.13806265e-02] [9.36332548e-02 4.37836758e-01 9.13806265e-02] [3.44203503e-01 4.37836758e-01 5.91380626e-01] [9.36332548e-02 6.55796497e-01 5.91380626e-01] [5.62163242e-01 9.06366745e-01 5.91380626e-01] [4.36148329e-01 9.20846199e-02 3.14207161e-01] [9.07915380e-01 3.44063710e-01 3.14207161e-01] [6.55936290e-01 5.63851671e-01 3.14207161e-01] [9.07915380e-01 5.63851671e-01 8.14207161e-01] [6.55936290e-01 9.20846199e-02 8.14207161e-01] [4.36148329e-01 3.44063710e-01 8.14207161e-01] [1.02814996e-01 4.25417953e-01 6.47540494e-01] [5.74582047e-01 6.77397043e-01 6.47540494e-01] [3.22602957e-01 8.97185004e-01 6.47540494e-01] [5.74582047e-01 8.97185004e-01 1.47540494e-01] [3.22602957e-01 4.25417953e-01 1.47540494e-01] [1.02814996e-01 6.77397043e-01 1.47540494e-01] [7.69481663e-01 7.58751287e-01 9.80873827e-01] [2.41248713e-01 1.07303762e-02 9.80873827e-01] [9.89269624e-01 2.30518337e-01 9.80873827e-01] [2.41248713e-01 2.30518337e-01 4.80873827e-01] [9.89269624e-01 7.58751287e-01 4.80873827e-01] [7.69481663e-01 1.07303762e-02 4.80873827e-01]] cellpar = Cell([[11.171066352092751, -2.0120959713442967e-17, 1.4293518547051312e-16], [-5.5855331760463764, 9.67442724827389, 2.5639681647968214e-16], [1.8121964129205292e-16, -8.803626434490091e-16, 11.468027391564878]]) forces = [[-1.17698884e-09 1.75971105e-09 1.08302043e-09] [-9.35460053e-10 -1.89915776e-09 1.08302043e-09] [ 2.11244889e-09 1.39446708e-10 1.08302043e-09] [-2.11244889e-09 1.39446708e-10 1.08302043e-09] [ 1.17698884e-09 1.75971105e-09 1.08302043e-09] [ 9.35460053e-10 -1.89915776e-09 1.08302043e-09] [-1.17698884e-09 1.75971105e-09 1.08302043e-09] [-9.35460053e-10 -1.89915776e-09 1.08302043e-09] [ 2.11244889e-09 1.39446708e-10 1.08302043e-09] [-2.11244889e-09 1.39446708e-10 1.08302043e-09] [ 1.17698884e-09 1.75971105e-09 1.08302043e-09] [ 9.35460053e-10 -1.89915776e-09 1.08302043e-09] [-1.17698884e-09 1.75971105e-09 1.08302043e-09] [-9.35460053e-10 -1.89915776e-09 1.08302043e-09] [ 2.11244889e-09 1.39446708e-10 1.08302043e-09] [-2.11244889e-09 1.39446708e-10 1.08302043e-09] [ 1.17698884e-09 1.75971105e-09 1.08302043e-09] [ 9.35460053e-10 -1.89915776e-09 1.08302043e-09] [-4.97425442e-10 -7.76740651e-09 -2.36141829e-10] [ 6.97548408e-09 3.45292019e-09 -2.36141829e-10] [-6.47805864e-09 4.31448633e-09 -2.36141829e-10] [ 6.47805864e-09 4.31448633e-09 -2.36141829e-10] [ 4.97425442e-10 -7.76740651e-09 -2.36141829e-10] [-6.97548408e-09 3.45292019e-09 -2.36141829e-10] [-4.97425442e-10 -7.76740651e-09 -2.36141829e-10] [ 6.97548408e-09 3.45292019e-09 -2.36141829e-10] [-6.47805864e-09 4.31448633e-09 -2.36141829e-10] [ 6.47805864e-09 4.31448633e-09 -2.36141829e-10] [ 4.97425442e-10 -7.76740651e-09 -2.36141829e-10] [-6.97548408e-09 3.45292019e-09 -2.36141829e-10] [-4.97425442e-10 -7.76740651e-09 -2.36141829e-10] [ 6.97548408e-09 3.45292019e-09 -2.36141829e-10] [-6.47805864e-09 4.31448633e-09 -2.36141829e-10] [ 6.47805864e-09 4.31448633e-09 -2.36141829e-10] [ 4.97425442e-10 -7.76740651e-09 -2.36141829e-10] [-6.97548408e-09 3.45292019e-09 -2.36141829e-10] [ 1.36051149e-09 -5.55160906e-10 -8.52732396e-10] [-1.99472299e-10 1.45581797e-09 -8.52732396e-10] [-1.16103919e-09 -9.00657062e-10 -8.52732396e-10] [ 1.16103919e-09 -9.00657062e-10 -8.52732396e-10] [-1.36051149e-09 -5.55160906e-10 -8.52732396e-10] [ 1.99472299e-10 1.45581797e-09 -8.52732396e-10] [ 1.36051149e-09 -5.55160906e-10 -8.52732396e-10] [-1.99472299e-10 1.45581797e-09 -8.52732396e-10] [-1.16103919e-09 -9.00657062e-10 -8.52732396e-10] [ 1.16103919e-09 -9.00657062e-10 -8.52732396e-10] [-1.36051149e-09 -5.55160906e-10 -8.52732396e-10] [ 1.99472299e-10 1.45581797e-09 -8.52732396e-10] [ 1.36051149e-09 -5.55160906e-10 -8.52732396e-10] [-1.99472299e-10 1.45581797e-09 -8.52732396e-10] [-1.16103919e-09 -9.00657062e-10 -8.52732396e-10] [ 1.16103919e-09 -9.00657062e-10 -8.52732396e-10] [-1.36051149e-09 -5.55160906e-10 -8.52732396e-10] [ 1.99472299e-10 1.45581797e-09 -8.52732396e-10] [-5.21698205e-10 -1.97041289e-11 -7.97113491e-11] [ 2.77913378e-10 -4.41951834e-10 -7.97113491e-11] [ 2.43784826e-10 4.61655963e-10 -7.97113491e-11] [-2.43784826e-10 4.61655963e-10 -7.97113491e-11] [ 5.21698205e-10 -1.97041289e-11 -7.97113491e-11] [-2.77913378e-10 -4.41951834e-10 -7.97113491e-11] [-5.21698205e-10 -1.97041289e-11 -7.97113491e-11] [ 2.77913378e-10 -4.41951834e-10 -7.97113491e-11] [ 2.43784826e-10 4.61655963e-10 -7.97113491e-11] [-2.43784826e-10 4.61655963e-10 -7.97113491e-11] [ 5.21698205e-10 -1.97041289e-11 -7.97113491e-11] [-2.77913378e-10 -4.41951834e-10 -7.97113491e-11] [-5.21698205e-10 -1.97041289e-11 -7.97113491e-11] [ 2.77913378e-10 -4.41951834e-10 -7.97113491e-11] [ 2.43784826e-10 4.61655963e-10 -7.97113491e-11] [-2.43784826e-10 4.61655963e-10 -7.97113491e-11] [ 5.21698205e-10 -1.97041289e-11 -7.97113491e-11] [-2.77913378e-10 -4.41951834e-10 -7.97113491e-11] [-9.23472778e-10 1.22810470e-09 -1.20251583e-09] [-6.01833478e-10 -1.41380323e-09 -1.20251583e-09] [ 1.52530626e-09 1.85698537e-10 -1.20251583e-09] [-1.52530626e-09 1.85698537e-10 -1.20251583e-09] [ 9.23472778e-10 1.22810470e-09 -1.20251583e-09] [ 6.01833478e-10 -1.41380323e-09 -1.20251583e-09] [-9.23472778e-10 1.22810470e-09 -1.20251583e-09] [-6.01833478e-10 -1.41380323e-09 -1.20251583e-09] [ 1.52530626e-09 1.85698537e-10 -1.20251583e-09] [-1.52530626e-09 1.85698537e-10 -1.20251583e-09] [ 9.23472778e-10 1.22810470e-09 -1.20251583e-09] [ 6.01833478e-10 -1.41380323e-09 -1.20251583e-09] [-9.23472778e-10 1.22810470e-09 -1.20251583e-09] [-6.01833478e-10 -1.41380323e-09 -1.20251583e-09] [ 1.52530626e-09 1.85698537e-10 -1.20251583e-09] [-1.52530626e-09 1.85698537e-10 -1.20251583e-09] [ 9.23472778e-10 1.22810470e-09 -1.20251583e-09] [ 6.01833478e-10 -1.41380323e-09 -1.20251583e-09] [ 8.17332980e-12 1.07656082e-09 9.32176978e-10] [-9.36415686e-10 -5.31202100e-10 9.32176978e-10] [ 9.28242356e-10 -5.45358723e-10 9.32176978e-10] [-9.28242356e-10 -5.45358723e-10 9.32176978e-10] [-8.17332980e-12 1.07656082e-09 9.32176978e-10] [ 9.36415686e-10 -5.31202100e-10 9.32176978e-10] [ 8.17332980e-12 1.07656082e-09 9.32176978e-10] [-9.36415686e-10 -5.31202100e-10 9.32176978e-10] [ 9.28242356e-10 -5.45358723e-10 9.32176978e-10] [-9.28242356e-10 -5.45358723e-10 9.32176978e-10] [-8.17332980e-12 1.07656082e-09 9.32176978e-10] [ 9.36415686e-10 -5.31202100e-10 9.32176978e-10] [ 8.17332980e-12 1.07656082e-09 9.32176978e-10] [-9.36415686e-10 -5.31202100e-10 9.32176978e-10] [ 9.28242356e-10 -5.45358723e-10 9.32176978e-10] [-9.28242356e-10 -5.45358723e-10 9.32176978e-10] [-8.17332980e-12 1.07656082e-09 9.32176978e-10] [ 9.36415686e-10 -5.31202100e-10 9.32176978e-10] [-3.33516607e-10 7.85704697e-10 -2.26004857e-10] [-5.13681924e-10 -6.81686203e-10 -2.26004857e-10] [ 8.47198531e-10 -1.04018494e-10 -2.26004857e-10] [-8.47198531e-10 -1.04018494e-10 -2.26004857e-10] [ 3.33516607e-10 7.85704697e-10 -2.26004857e-10] [ 5.13681924e-10 -6.81686203e-10 -2.26004857e-10] [-3.33516607e-10 7.85704697e-10 -2.26004857e-10] [-5.13681924e-10 -6.81686203e-10 -2.26004857e-10] [ 8.47198531e-10 -1.04018494e-10 -2.26004857e-10] [-8.47198531e-10 -1.04018494e-10 -2.26004857e-10] [ 3.33516607e-10 7.85704697e-10 -2.26004857e-10] [ 5.13681924e-10 -6.81686203e-10 -2.26004857e-10] [-3.33516607e-10 7.85704697e-10 -2.26004857e-10] [-5.13681924e-10 -6.81686203e-10 -2.26004857e-10] [ 8.47198531e-10 -1.04018494e-10 -2.26004857e-10] [-8.47198531e-10 -1.04018494e-10 -2.26004857e-10] [ 3.33516607e-10 7.85704697e-10 -2.26004857e-10] [ 5.13681924e-10 -6.81686203e-10 -2.26004857e-10] [-3.36156174e-10 -1.25905076e-09 2.44235441e-09] [ 1.25844803e-09 3.38405595e-10 2.44235441e-09] [-9.22291859e-10 9.20645168e-10 2.44235441e-09] [ 9.22291859e-10 9.20645168e-10 2.44235441e-09] [ 3.36156174e-10 -1.25905076e-09 2.44235441e-09] [-1.25844803e-09 3.38405595e-10 2.44235441e-09] [-3.36156174e-10 -1.25905076e-09 2.44235441e-09] [ 1.25844803e-09 3.38405595e-10 2.44235441e-09] [-9.22291859e-10 9.20645168e-10 2.44235441e-09] [ 9.22291859e-10 9.20645168e-10 2.44235441e-09] [ 3.36156174e-10 -1.25905076e-09 2.44235441e-09] [-1.25844803e-09 3.38405595e-10 2.44235441e-09] [-3.36156174e-10 -1.25905076e-09 2.44235441e-09] [ 1.25844803e-09 3.38405595e-10 2.44235441e-09] [-9.22291859e-10 9.20645168e-10 2.44235441e-09] [ 9.22291859e-10 9.20645168e-10 2.44235441e-09] [ 3.36156174e-10 -1.25905076e-09 2.44235441e-09] [-1.25844803e-09 3.38405595e-10 2.44235441e-09] [ 2.14089348e-09 4.18138595e-09 -1.86044896e-09] [-4.69163320e-09 -2.36624836e-10 -1.86044896e-09] [ 2.55073972e-09 -3.94476112e-09 -1.86044896e-09] [-2.55073972e-09 -3.94476112e-09 -1.86044896e-09] [-2.14089348e-09 4.18138595e-09 -1.86044896e-09] [ 4.69163320e-09 -2.36624836e-10 -1.86044896e-09] [ 2.14089348e-09 4.18138595e-09 -1.86044896e-09] [-4.69163320e-09 -2.36624836e-10 -1.86044896e-09] [ 2.55073972e-09 -3.94476112e-09 -1.86044896e-09] [-2.55073972e-09 -3.94476112e-09 -1.86044896e-09] [-2.14089348e-09 4.18138595e-09 -1.86044896e-09] [ 4.69163320e-09 -2.36624836e-10 -1.86044896e-09] [ 2.14089348e-09 4.18138595e-09 -1.86044896e-09] [-4.69163320e-09 -2.36624836e-10 -1.86044896e-09] [ 2.55073972e-09 -3.94476112e-09 -1.86044896e-09] [-2.55073972e-09 -3.94476112e-09 -1.86044896e-09] [-2.14089348e-09 4.18138595e-09 -1.86044896e-09] [ 4.69163320e-09 -2.36624836e-10 -1.86044896e-09]] stress = [-1.64809817e-11 -1.64809817e-11 -1.02427036e-11 3.39019683e-28 8.26959584e-28 -6.20832308e-27] energy per atom = -4.516001687581144 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0