element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B9C3D3_oP68_33_2a_9a_3a_3a Parameter names: ['a', 'b/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', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.0628', '0.41522314', '0.56471684', '0.33164218', '0.42195396', '0.93935049', '0.40476398', '0.079945303', '0.80771984', '0.36006333', '0.52201424', '0.83429616', '0.33313145', '0.52368505', '0.05504208', '0.25912222', '0.36247444', '0.91360926', '0.43713273', '0.19118481', '0.71282606', '0.45132068', '0.93438908', '0.83479565', '0.33459197', '0.020359202', '0.76695468', '0.35589333', '0.16751825', '0.20471393', '0.29159219', '0.020852277', '0.063978613', '0.46240139', '0.27037641', '0.99999076', '0.10314774', '0.0054504892', '0.91805885', '0.39330068', '0.21597147', '0.96528373', '0.35979261', '0.066532438', '0.098682496', '0.086356083', '0.16789761', '0.020997443', '0.040244383', '0.94319664', '0.8141409', '0.1836891', '0.9057916', '0.92015908'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'O', 'O', 'O'] representative atom coordinates = [[0.33164218 0.42195396 0.93935049] [0.40476398 0.0799453 0.80771984] [0.36006333 0.52201424 0.83429616] [0.33313145 0.52368505 0.05504208] [0.25912222 0.36247444 0.91360926] [0.43713273 0.19118481 0.71282606] [0.45132068 0.93438908 0.83479565] [0.33459197 0.0203592 0.76695468] [0.35589333 0.16751825 0.20471393] [0.29159219 0.02085228 0.06397861] [0.46240139 0.27037641 0.99999076] [0.10314774 0.00545049 0.91805885] [0.39330068 0.21597147 0.96528373] [0.35979261 0.06653244 0.0986825 ] [0.08635608 0.16789761 0.02099744] [0.04024438 0.94319664 0.8141409 ] [0.1836891 0.9057916 0.92015908]] spacegroup = 33 cell = [[14.0628, 0, 0], [0, 5.8392, 0], [0, 0, 7.9415]] ========================================= Step Time Energy fmax BFGS: 0 16:59:48 -254.344062 15.387669 BFGS: 1 16:59:49 -258.536341 3.953643 BFGS: 2 16:59:50 -260.465042 4.237671 BFGS: 3 16:59:51 -262.337343 5.585671 BFGS: 4 16:59:52 -264.158060 5.495417 BFGS: 5 16:59:53 -265.685900 4.426282 BFGS: 6 16:59:54 -266.839499 2.272823 BFGS: 7 16:59:55 -267.366160 2.968450 BFGS: 8 16:59:57 -268.199623 1.839938 BFGS: 9 16:59:58 -267.359336 13.376206 BFGS: 10 16:59:59 -268.539940 3.249936 BFGS: 11 17:00:01 -268.040185 6.951483 BFGS: 12 17:00:02 -268.850371 2.576098 BFGS: 13 17:00:04 -269.116602 2.757462 BFGS: 14 17:00:05 -269.510885 12.984083 BFGS: 15 17:00:06 -269.750814 3.821636 BFGS: 16 17:00:09 -269.972149 3.599258 BFGS: 17 17:00:11 -270.138620 3.201320 BFGS: 18 17:00:12 -270.445168 1.007965 BFGS: 19 17:00:12 -270.582092 4.289845 BFGS: 20 17:00:13 -270.696174 2.483341 BFGS: 21 17:00:14 -270.798384 1.268031 BFGS: 22 17:00:16 -270.857458 1.128394 BFGS: 23 17:00:17 -270.948591 0.465025 BFGS: 24 17:00:20 -270.998078 0.541070 BFGS: 25 17:00:23 -271.045675 0.476446 BFGS: 26 17:00:27 -271.111169 0.742838 BFGS: 27 17:00:31 -271.171911 0.801742 BFGS: 28 17:00:34 -271.224197 0.693825 BFGS: 29 17:00:38 -271.271426 0.527426 BFGS: 30 17:00:41 -271.307038 0.571717 BFGS: 31 17:00:44 -271.339650 0.488446 BFGS: 32 17:00:48 -271.369419 0.602287 BFGS: 33 17:00:51 -271.403920 0.489407 BFGS: 34 17:00:56 -271.437889 0.627685 BFGS: 35 17:00:59 -271.471845 0.528034 BFGS: 36 17:01:00 -271.503383 0.633880 BFGS: 37 17:01:00 -271.534727 0.471352 BFGS: 38 17:01:01 -271.606972 0.625446 BFGS: 39 17:01:02 -271.640228 1.199014 BFGS: 40 17:01:03 -271.684098 2.442871 BFGS: 41 17:01:04 -271.713352 1.259775 BFGS: 42 17:01:05 -271.750108 1.066198 BFGS: 43 17:01:07 -271.783098 0.908704 BFGS: 44 17:01:10 -271.821798 1.137526 BFGS: 45 17:01:13 -271.859722 1.469999 BFGS: 46 17:01:15 -271.900691 1.859316 BFGS: 47 17:01:18 -271.930699 2.123422 BFGS: 48 17:01:22 -271.969978 2.348151 BFGS: 49 17:01:23 -272.013138 2.578961 BFGS: 50 17:01:24 -272.061614 2.900736 BFGS: 51 17:01:25 -272.113523 3.369318 BFGS: 52 17:01:26 -272.173152 3.807364 BFGS: 53 17:01:29 -272.237862 4.383671 BFGS: 54 17:01:33 -272.312783 4.660369 BFGS: 55 17:01:36 -272.399375 4.542904 BFGS: 56 17:01:37 -272.505497 3.157245 BFGS: 57 17:01:40 -272.570006 4.440574 BFGS: 58 17:01:41 -272.697242 0.849268 BFGS: 59 17:01:42 -272.803396 0.870909 BFGS: 60 17:01:42 -272.984643 2.181732 BFGS: 61 17:01:43 -273.085132 1.926184 BFGS: 62 17:01:43 -273.138931 1.485728 BFGS: 63 17:01:44 -273.214916 0.843056 BFGS: 64 17:01:44 -273.290720 0.787087 BFGS: 65 17:01:45 -273.380644 0.848095 BFGS: 66 17:01:46 -273.498014 0.862681 BFGS: 67 17:01:46 -273.625063 1.744204 BFGS: 68 17:01:47 -273.732098 3.179867 BFGS: 69 17:01:49 -273.826638 2.958069 BFGS: 70 17:01:51 -274.021856 5.580302 BFGS: 71 17:01:56 -274.317651 4.564718 BFGS: 72 17:01:59 -274.791293 1.483229 BFGS: 73 17:02:01 -274.993992 1.127775 BFGS: 74 17:02:02 -275.155853 1.224724 BFGS: 75 17:02:06 -275.266524 1.042991 BFGS: 76 17:02:09 -275.347100 1.215056 BFGS: 77 17:02:12 -275.446607 1.571848 BFGS: 78 17:02:12 -275.563801 1.694878 BFGS: 79 17:02:13 -275.651439 1.619487 BFGS: 80 17:02:13 -275.739753 1.493173 BFGS: 81 17:02:16 -275.828762 1.296544 BFGS: 82 17:02:19 -275.915659 1.322995 BFGS: 83 17:02:22 -276.003510 1.833493 BFGS: 84 17:02:23 -276.080642 2.338454 BFGS: 85 17:02:23 -276.171022 2.733716 BFGS: 86 17:02:24 -276.247443 2.576499 BFGS: 87 17:02:24 -276.343003 1.993211 BFGS: 88 17:02:25 -276.398760 1.370406 BFGS: 89 17:02:26 -276.457775 0.957706 BFGS: 90 17:02:26 -276.511664 0.686260 BFGS: 91 17:02:27 -276.576199 0.430889 BFGS: 92 17:02:27 -276.660435 0.510668 BFGS: 93 17:02:29 -276.736593 0.845513 BFGS: 94 17:02:33 -276.800143 0.823595 BFGS: 95 17:02:35 -276.844792 0.672074 BFGS: 96 17:02:36 -276.872914 0.402198 BFGS: 97 17:02:40 -276.890800 0.223132 BFGS: 98 17:02:42 -276.904333 0.354350 BFGS: 99 17:02:42 -276.913036 0.448827 BFGS: 100 17:02:43 -276.932636 0.382900 BFGS: 101 17:02:44 -276.944821 0.414067 BFGS: 102 17:02:47 -276.961733 0.364371 BFGS: 103 17:02:48 -276.973220 0.336853 BFGS: 104 17:02:50 -276.975148 0.258277 BFGS: 105 17:02:52 -276.987567 0.385051 BFGS: 106 17:02:54 -276.991484 0.344197 BFGS: 107 17:02:57 -276.993827 0.211951 BFGS: 108 17:03:01 -277.003994 0.190535 BFGS: 109 17:03:05 -277.011945 0.090664 BFGS: 110 17:03:10 -277.022966 0.165622 BFGS: 111 17:03:14 -277.027058 0.262755 BFGS: 112 17:03:18 -277.036562 0.386344 BFGS: 113 17:03:21 -277.049703 0.412465 BFGS: 114 17:03:25 -277.048480 0.355945 BFGS: 115 17:03:28 -277.052855 0.278932 BFGS: 116 17:03:30 -277.066856 0.143608 BFGS: 117 17:03:31 -277.064757 0.118182 BFGS: 118 17:03:32 -277.074390 0.145887 BFGS: 119 17:03:32 -277.077208 0.126379 BFGS: 120 17:03:33 -277.086891 0.103584 BFGS: 121 17:03:34 -277.091069 0.095785 BFGS: 122 17:03:34 -277.094779 0.109303 BFGS: 123 17:03:35 -277.099556 0.151993 BFGS: 124 17:03:36 -277.105506 0.110115 BFGS: 125 17:03:37 -277.110906 0.141315 BFGS: 126 17:03:37 -277.114601 0.089079 BFGS: 127 17:03:38 -277.120604 0.112105 BFGS: 128 17:03:39 -277.125105 0.107290 BFGS: 129 17:03:40 -277.123767 0.102385 BFGS: 130 17:03:41 -277.128294 0.138863 BFGS: 131 17:03:41 -277.131124 0.113939 BFGS: 132 17:03:42 -277.134437 0.094056 BFGS: 133 17:03:43 -277.138727 0.129698 BFGS: 134 17:03:43 -277.142435 0.147938 BFGS: 135 17:03:46 -277.146601 0.141924 BFGS: 136 17:03:49 -277.149154 0.164069 BFGS: 137 17:03:52 -277.151115 0.165400 BFGS: 138 17:03:55 -277.152747 0.167598 BFGS: 139 17:03:56 -277.154948 0.187991 BFGS: 140 17:03:57 -277.157756 0.177521 BFGS: 141 17:03:57 -277.161149 0.168832 BFGS: 142 17:03:57 -277.157728 0.087359 BFGS: 143 17:03:57 -277.159072 0.122044 BFGS: 144 17:03:57 -277.159693 0.045044 BFGS: 145 17:03:58 -277.160128 0.030789 BFGS: 146 17:03:58 -277.165050 0.042516 BFGS: 147 17:03:58 -277.165629 0.051623 BFGS: 148 17:03:59 -277.166192 0.041674 BFGS: 149 17:03:59 -277.166821 0.088670 BFGS: 150 17:04:01 -277.167747 0.128709 BFGS: 151 17:04:02 -277.169303 0.143809 BFGS: 152 17:04:04 -277.171765 0.119729 BFGS: 153 17:04:06 -277.181129 0.108309 BFGS: 154 17:04:07 -277.183471 0.083624 BFGS: 155 17:04:07 -277.184920 0.077969 BFGS: 156 17:04:08 -277.186299 0.069228 BFGS: 157 17:04:08 -277.188171 0.056957 BFGS: 158 17:04:09 -277.188853 0.043724 BFGS: 159 17:04:09 -277.189162 0.035461 BFGS: 160 17:04:10 -277.189387 0.031785 BFGS: 161 17:04:11 -277.189630 0.028622 BFGS: 162 17:04:12 -277.189939 0.034113 BFGS: 163 17:04:15 -277.190247 0.045018 BFGS: 164 17:04:18 -277.190546 0.052741 BFGS: 165 17:04:22 -277.190941 0.057977 BFGS: 166 17:04:23 -277.191596 0.063714 BFGS: 167 17:04:23 -277.192595 0.067993 BFGS: 168 17:04:26 -277.193704 0.062580 BFGS: 169 17:04:28 -277.194571 0.049647 BFGS: 170 17:04:30 -277.195168 0.046831 BFGS: 171 17:04:31 -277.195738 0.058413 BFGS: 172 17:04:35 -277.196460 0.074327 BFGS: 173 17:04:40 -277.201964 0.082196 BFGS: 174 17:04:44 -277.202474 0.081280 BFGS: 175 17:04:46 -277.202730 0.077130 BFGS: 176 17:04:47 -277.203055 0.068750 BFGS: 177 17:04:47 -277.203400 0.059425 BFGS: 178 17:04:47 -277.204056 0.051982 BFGS: 179 17:04:48 -277.205947 0.040578 BFGS: 180 17:04:48 -277.206690 0.059046 BFGS: 181 17:04:49 -277.207199 0.073848 BFGS: 182 17:04:50 -277.207518 0.067254 BFGS: 183 17:04:50 -277.207690 0.051483 BFGS: 184 17:04:51 -277.207796 0.049143 BFGS: 185 17:04:51 -277.207893 0.056359 BFGS: 186 17:04:51 -277.208019 0.058453 BFGS: 187 17:04:52 -277.208206 0.052572 BFGS: 188 17:04:52 -277.208414 0.036579 BFGS: 189 17:04:53 -277.208576 0.023806 BFGS: 190 17:04:53 -277.208673 0.019293 BFGS: 191 17:04:53 -277.208754 0.022102 BFGS: 192 17:04:54 -277.208854 0.020199 BFGS: 193 17:04:54 -277.208984 0.020948 BFGS: 194 17:04:55 -277.209140 0.022014 BFGS: 195 17:04:55 -277.209336 0.027391 BFGS: 196 17:04:56 -277.209642 0.034000 BFGS: 197 17:04:56 -277.215985 0.050030 BFGS: 198 17:04:57 -277.216673 0.064459 BFGS: 199 17:04:58 -277.217496 0.070537 BFGS: 200 17:05:00 -277.218379 0.071279 BFGS: 201 17:05:03 -277.219241 0.072718 BFGS: 202 17:05:03 -277.219993 0.070079 BFGS: 203 17:05:03 -277.220590 0.067725 BFGS: 204 17:05:04 -277.221025 0.065911 BFGS: 205 17:05:04 -277.221328 0.070638 BFGS: 206 17:05:05 -277.221670 0.072356 BFGS: 207 17:05:05 -277.222029 0.066201 BFGS: 208 17:05:06 -277.222270 0.056117 BFGS: 209 17:05:07 -277.222449 0.064708 BFGS: 210 17:05:07 -277.222585 0.051185 BFGS: 211 17:05:08 -277.222759 0.061309 BFGS: 212 17:05:08 -277.222942 0.032828 BFGS: 213 17:05:09 -277.223178 0.025063 BFGS: 214 17:05:10 -277.223359 0.020602 BFGS: 215 17:05:11 -277.223472 0.024236 BFGS: 216 17:05:11 -277.223540 0.030599 BFGS: 217 17:05:12 -277.223616 0.029877 BFGS: 218 17:05:13 -277.223719 0.028254 BFGS: 219 17:05:13 -277.223846 0.031813 BFGS: 220 17:05:13 -277.223982 0.037762 BFGS: 221 17:05:14 -277.224149 0.042545 BFGS: 222 17:05:14 -277.224433 0.045878 BFGS: 223 17:05:14 -277.224965 0.046525 BFGS: 224 17:05:15 -277.228612 0.050218 BFGS: 225 17:05:17 -277.229210 0.052191 BFGS: 226 17:05:19 -277.229944 0.049429 BFGS: 227 17:05:20 -277.230640 0.041519 BFGS: 228 17:05:22 -277.231123 0.033126 BFGS: 229 17:05:24 -277.231491 0.020441 BFGS: 230 17:05:26 -277.231637 0.005877 BFGS: 231 17:05:29 -277.231644 0.006409 BFGS: 232 17:05:31 -277.231656 0.006443 BFGS: 233 17:05:33 -277.231662 0.006392 BFGS: 234 17:05:36 -277.231693 0.010550 BFGS: 235 17:05:40 -277.231747 0.023073 BFGS: 236 17:05:41 -277.231863 0.043572 BFGS: 237 17:05:44 -277.232060 0.064820 BFGS: 238 17:05:47 -277.229073 0.088571 BFGS: 239 17:05:51 -277.229371 0.079472 BFGS: 240 17:05:55 -277.226982 0.061564 BFGS: 241 17:05:59 -277.230781 0.033631 BFGS: 242 17:06:04 -277.231147 0.021921 BFGS: 243 17:06:08 -277.231287 0.037429 BFGS: 244 17:06:12 -277.231354 0.029043 BFGS: 245 17:06:16 -277.231406 0.021996 BFGS: 246 17:06:19 -277.231435 0.005412 BFGS: 247 17:06:23 -277.231448 0.005477 BFGS: 248 17:06:23 -277.231461 0.004777 BFGS: 249 17:06:25 -277.231471 0.004847 BFGS: 250 17:06:27 -277.231486 0.007087 BFGS: 251 17:06:30 -277.231513 0.009662 BFGS: 252 17:06:34 -277.231567 0.013593 BFGS: 253 17:06:37 -277.231661 0.016284 BFGS: 254 17:06:40 -277.231783 0.016094 BFGS: 255 17:06:43 -277.228677 0.010444 BFGS: 256 17:06:43 -277.228715 0.006772 BFGS: 257 17:06:44 -277.228729 0.003141 BFGS: 258 17:06:45 -277.228731 0.001694 BFGS: 259 17:06:45 -277.228733 0.001098 BFGS: 260 17:06:46 -277.228733 0.001049 BFGS: 261 17:06:46 -277.228734 0.001223 BFGS: 262 17:06:47 -277.228737 0.002198 BFGS: 263 17:06:47 -277.228741 0.003429 BFGS: 264 17:06:48 -277.228750 0.005230 BFGS: 265 17:06:49 -277.228764 0.007036 BFGS: 266 17:06:50 -277.226769 0.007833 BFGS: 267 17:06:50 -277.226681 0.013025 BFGS: 268 17:06:51 -277.226798 0.005696 BFGS: 269 17:06:51 -277.226804 0.003095 BFGS: 270 17:06:52 -277.226803 0.000716 BFGS: 271 17:06:52 -277.226802 0.000774 BFGS: 272 17:06:53 -277.226801 0.000758 BFGS: 273 17:06:53 -277.226801 0.000767 BFGS: 274 17:06:54 -277.226801 0.000762 BFGS: 275 17:06:56 -277.226801 0.000763 BFGS: 276 17:06:58 -277.226802 0.000760 BFGS: 277 17:07:01 -277.226802 0.000760 BFGS: 278 17:07:01 -277.226802 0.000760 BFGS: 279 17:07:02 -277.226802 0.000761 BFGS: 280 17:07:03 -277.226802 0.000762 BFGS: 281 17:07:03 -277.226801 0.000764 BFGS: 282 17:07:04 -277.226801 0.000768 BFGS: 283 17:07:05 -277.226801 0.000774 BFGS: 284 17:07:06 -277.226801 0.000784 BFGS: 285 17:07:09 -277.226801 0.000796 BFGS: 286 17:07:11 -277.226801 0.000805 BFGS: 287 17:07:12 -277.226800 0.000799 BFGS: 288 17:07:12 -277.226800 0.000780 BFGS: 289 17:07:13 -277.226800 0.000768 BFGS: 290 17:07:13 -277.226800 0.000766 BFGS: 291 17:07:14 -277.226800 0.000766 BFGS: 292 17:07:14 -277.226800 0.000766 BFGS: 293 17:07:15 -277.226800 0.000766 BFGS: 294 17:07:15 -277.226800 0.000766 BFGS: 295 17:07:16 -277.226800 0.000766 BFGS: 296 17:07:18 -277.226800 0.000766 BFGS: 297 17:07:18 -277.226800 0.000766 BFGS: 298 17:07:19 -277.226800 0.000766 BFGS: 299 17:07:19 -277.226800 0.000766 BFGS: 300 17:07:20 -277.226800 0.000766 BFGS: 301 17:07:20 -277.226800 0.000766 BFGS: 302 17:07:20 -277.226800 0.000766 BFGS: 303 17:07:21 -277.226800 0.000766 BFGS: 304 17:07:21 -277.226800 0.000766 BFGS: 305 17:07:21 -277.226800 0.000766 BFGS: 306 17:07:22 -277.226800 0.000767 BFGS: 307 17:07:22 -277.226800 0.000768 BFGS: 308 17:07:24 -277.226800 0.000769 BFGS: 309 17:07:26 -277.226799 0.000771 BFGS: 310 17:07:29 -277.226799 0.000807 BFGS: 311 17:07:31 -277.226798 0.001164 BFGS: 312 17:07:31 -277.226797 0.001879 BFGS: 313 17:07:33 -277.226796 0.002952 BFGS: 314 17:07:34 -277.226798 0.004349 BFGS: 315 17:07:36 -277.226805 0.005506 BFGS: 316 17:07:38 -277.226819 0.005002 BFGS: 317 17:07:38 -277.226834 0.002462 BFGS: 318 17:07:39 -277.226841 0.000469 BFGS: 319 17:07:40 -277.226843 0.000017 BFGS: 320 17:07:40 -277.226843 0.000007 BFGS: 321 17:07:41 -277.226843 0.000002 BFGS: 322 17:07:42 -277.226843 0.000001 BFGS: 323 17:07:42 -277.226843 0.000000 BFGS: 324 17:07:43 -277.226843 0.000000 BFGS: 325 17:07:44 -277.226843 0.000000 BFGS: 326 17:07:46 -277.226843 0.000000 Minimization converged after 326 steps. Maximum force component: 7.889259454429725e-09 eV/Angstrom Maximum stress component: 2.1354981802658548e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.32634664 0.46128318 0.92805311] [0.67365336 0.53871682 0.42805311] [0.82634664 0.03871682 0.92805311] [0.17365336 0.96128318 0.42805311] [0.43131604 0.13849837 0.78676455] [0.56868396 0.86150163 0.28676455] [0.93131604 0.36150163 0.78676455] [0.06868396 0.63849837 0.28676455] [0.35102041 0.60456505 0.84134826] [0.64897959 0.39543495 0.34134826] [0.85102041 0.89543495 0.84134826] [0.14897959 0.10456505 0.34134826] [0.3055122 0.5421288 0.05600862] [0.6944878 0.4578712 0.55600862] [0.8055122 0.9578712 0.05600862] [0.1944878 0.0421288 0.55600862] [0.25664383 0.39706711 0.86957225] [0.74335617 0.60293289 0.36957225] [0.75664383 0.10293289 0.86957225] [0.24335617 0.89706711 0.36957225] [0.46970984 0.24425541 0.68559581] [0.53029016 0.75574459 0.18559581] [0.96970984 0.25574459 0.68559581] [0.03029016 0.74425541 0.18559581] [0.48131515 0.99378344 0.82020113] [0.51868485 0.00621656 0.32020113] [0.98131515 0.50621656 0.82020113] [0.01868485 0.49378344 0.32020113] [0.36718381 0.05879455 0.71928582] [0.63281619 0.94120545 0.21928582] [0.86718381 0.44120545 0.71928582] [0.13281619 0.55879455 0.21928582] [0.38667773 0.20852933 0.21603426] [0.61332227 0.79147067 0.71603426] [0.88667773 0.29147067 0.21603426] [0.11332227 0.70852933 0.71603426] [0.29559706 0.05384498 0.044519 ] [0.70440294 0.94615502 0.544519 ] [0.79559706 0.44615502 0.044519 ] [0.20440294 0.55384498 0.544519 ] [0.54614784 0.32881288 0.09803396] [0.45385216 0.67118712 0.59803396] [0.04614784 0.17118712 0.09803396] [0.95385216 0.82881288 0.59803396] [0.13456513 0.97873608 0.93428321] [0.86543487 0.02126392 0.43428321] [0.63456513 0.52126392 0.93428321] [0.36543487 0.47873608 0.43428321] [0.40319011 0.2753292 0.94960802] [0.59680989 0.7246708 0.44960802] [0.90319011 0.2246708 0.94960802] [0.09680989 0.7753292 0.44960802] [0.37073382 0.1129691 0.09032148] [0.62926618 0.8870309 0.59032148] [0.87073382 0.3870309 0.09032148] [0.12926618 0.6129691 0.59032148] [0.11689315 0.16579274 0.0718437 ] [0.88310685 0.83420726 0.5718437 ] [0.61689315 0.33420726 0.0718437 ] [0.38310685 0.66579274 0.5718437 ] [0.06007591 0.89176202 0.85076531] [0.93992409 0.10823798 0.35076531] [0.56007591 0.60823798 0.85076531] [0.43992409 0.39176202 0.35076531] [0.22442369 0.91248587 0.90838063] [0.77557631 0.08751413 0.40838063] [0.72442369 0.58751413 0.90838063] [0.27557631 0.41248587 0.40838063]] cellpar = Cell([13.51166012322092, 5.755091662730949, 7.496385790566049]) forces = [[-3.32036965e-09 4.91484423e-09 -4.39766171e-10] [ 3.32036965e-09 -4.91484423e-09 -4.39766171e-10] [-3.32036965e-09 -4.91484423e-09 -4.39766171e-10] [ 3.32036965e-09 4.91484423e-09 -4.39766171e-10] [ 1.52137594e-09 -1.60267232e-09 -2.68666621e-09] [-1.52137594e-09 1.60267232e-09 -2.68666621e-09] [ 1.52137594e-09 1.60267232e-09 -2.68666621e-09] [-1.52137594e-09 -1.60267232e-09 -2.68666621e-09] [ 1.04834491e-09 -1.56429710e-09 -4.96095917e-10] [-1.04834491e-09 1.56429710e-09 -4.96095917e-10] [ 1.04834491e-09 1.56429710e-09 -4.96095917e-10] [-1.04834491e-09 -1.56429710e-09 -4.96095917e-10] [ 4.12273850e-10 -6.46917553e-10 3.65193765e-10] [-4.12273850e-10 6.46917553e-10 3.65193765e-10] [ 4.12273850e-10 6.46917553e-10 3.65193765e-10] [-4.12273850e-10 -6.46917553e-10 3.65193765e-10] [ 4.02893587e-10 -1.06830202e-09 1.28566667e-10] [-4.02893587e-10 1.06830202e-09 1.28566667e-10] [ 4.02893587e-10 1.06830202e-09 1.28566667e-10] [-4.02893587e-10 -1.06830202e-09 1.28566667e-10] [-9.98425530e-10 5.13406846e-10 2.28475244e-09] [ 9.98425530e-10 -5.13406846e-10 2.28475244e-09] [-9.98425530e-10 -5.13406846e-10 2.28475244e-09] [ 9.98425530e-10 5.13406846e-10 2.28475244e-09] [-1.11789597e-09 7.03142312e-10 3.59113814e-10] [ 1.11789597e-09 -7.03142312e-10 3.59113814e-10] [-1.11789597e-09 -7.03142312e-10 3.59113814e-10] [ 1.11789597e-09 7.03142312e-10 3.59113814e-10] [ 7.88238982e-10 6.84226372e-10 9.48311729e-10] [-7.88238982e-10 -6.84226372e-10 9.48311729e-10] [ 7.88238982e-10 -6.84226372e-10 9.48311729e-10] [-7.88238982e-10 6.84226372e-10 9.48311729e-10] [ 1.21191326e-09 4.20080394e-09 4.40335933e-09] [-1.21191326e-09 -4.20080394e-09 4.40335933e-09] [ 1.21191326e-09 -4.20080394e-09 4.40335933e-09] [-1.21191326e-09 4.20080394e-09 4.40335933e-09] [-6.41448175e-09 -2.83540599e-10 -1.44154073e-09] [ 6.41448175e-09 2.83540599e-10 -1.44154073e-09] [-6.41448175e-09 2.83540599e-10 -1.44154073e-09] [ 6.41448175e-09 -2.83540599e-10 -1.44154073e-09] [ 6.99657037e-09 -1.14756164e-11 -1.07303103e-09] [-6.99657037e-09 1.14756164e-11 -1.07303103e-09] [ 6.99657037e-09 1.14756164e-11 -1.07303103e-09] [-6.99657037e-09 -1.14756164e-11 -1.07303103e-09] [ 4.10576733e-10 3.84463642e-09 3.41581434e-09] [-4.10576733e-10 -3.84463642e-09 3.41581434e-09] [ 4.10576733e-10 -3.84463642e-09 3.41581434e-09] [-4.10576733e-10 3.84463642e-09 3.41581434e-09] [ 2.77024364e-09 2.27170694e-09 -4.03227177e-09] [-2.77024364e-09 -2.27170694e-09 -4.03227177e-09] [ 2.77024364e-09 -2.27170694e-09 -4.03227177e-09] [-2.77024364e-09 2.27170694e-09 -4.03227177e-09] [ 3.19253343e-09 -7.88925945e-09 2.58773693e-10] [-3.19253343e-09 7.88925945e-09 2.58773693e-10] [ 3.19253343e-09 7.88925945e-09 2.58773693e-10] [-3.19253343e-09 -7.88925945e-09 2.58773693e-10] [-7.82631955e-09 -3.51818155e-09 -6.74034917e-10] [ 7.82631955e-09 3.51818155e-09 -6.74034917e-10] [-7.82631955e-09 3.51818155e-09 -6.74034917e-10] [ 7.82631955e-09 -3.51818155e-09 -6.74034917e-10] [ 5.47148179e-10 -6.42116849e-10 -8.47601263e-10] [-5.47148179e-10 6.42116849e-10 -8.47601263e-10] [ 5.47148179e-10 6.42116849e-10 -8.47601263e-10] [-5.47148179e-10 -6.42116849e-10 -8.47601263e-10] [-6.67212607e-10 -1.02298565e-09 -4.72877571e-10] [ 6.67212607e-10 1.02298565e-09 -4.72877571e-10] [-6.67212607e-10 1.02298565e-09 -4.72877571e-10] [ 6.67212607e-10 -1.02298565e-09 -4.72877571e-10]] stress = [ 1.87777647e-11 -2.13549818e-11 6.93044895e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.030930008742138 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0