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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== 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 15:58:53 -254.344062 15.3877 BFGS: 1 15:58:54 -258.536341 3.9536 BFGS: 2 15:58:54 -260.465042 4.2377 BFGS: 3 15:58:54 -262.337343 5.5857 BFGS: 4 15:58:54 -264.158060 5.4954 BFGS: 5 15:58:54 -265.685900 4.4263 BFGS: 6 15:58:54 -266.839499 2.2728 BFGS: 7 15:58:55 -267.366160 2.9684 BFGS: 8 15:58:55 -268.199622 1.8399 BFGS: 9 15:58:55 -267.359355 13.3762 BFGS: 10 15:58:56 -268.539937 3.2499 BFGS: 11 15:58:56 -268.040187 6.9515 BFGS: 12 15:58:56 -268.850368 2.5761 BFGS: 13 15:58:56 -269.116598 2.7575 BFGS: 14 15:58:57 -269.510942 12.9807 BFGS: 15 15:58:58 -269.750855 3.8217 BFGS: 16 15:58:58 -269.972161 3.5993 BFGS: 17 15:58:59 -270.138595 3.2008 BFGS: 18 15:58:59 -270.445154 1.0079 BFGS: 19 15:58:59 -270.582077 4.2883 BFGS: 20 15:59:00 -270.696199 2.4828 BFGS: 21 15:59:01 -270.798388 1.2680 BFGS: 22 15:59:02 -270.857481 1.1267 BFGS: 23 15:59:03 -270.948603 0.4651 BFGS: 24 15:59:03 -270.998089 0.5409 BFGS: 25 15:59:04 -271.045692 0.4765 BFGS: 26 15:59:05 -271.111178 0.7429 BFGS: 27 15:59:06 -271.171921 0.8018 BFGS: 28 15:59:07 -271.224206 0.6938 BFGS: 29 15:59:07 -271.271436 0.5272 BFGS: 30 15:59:08 -271.307046 0.5718 BFGS: 31 15:59:09 -271.339659 0.4884 BFGS: 32 15:59:09 -271.369426 0.6026 BFGS: 33 15:59:10 -271.403927 0.4896 BFGS: 34 15:59:11 -271.437897 0.6279 BFGS: 35 15:59:11 -271.471854 0.5282 BFGS: 36 15:59:12 -271.503392 0.6340 BFGS: 37 15:59:12 -271.534737 0.4715 BFGS: 38 15:59:13 -271.606983 0.6255 BFGS: 39 15:59:14 -271.640240 1.1988 BFGS: 40 15:59:14 -271.684106 2.4424 BFGS: 41 15:59:15 -271.713360 1.2595 BFGS: 42 15:59:16 -271.750114 1.0662 BFGS: 43 15:59:16 -271.783102 0.9089 BFGS: 44 15:59:17 -271.821801 1.1377 BFGS: 45 15:59:18 -271.859723 1.4701 BFGS: 46 15:59:18 -271.900691 1.8594 BFGS: 47 15:59:19 -271.930699 2.1235 BFGS: 48 15:59:20 -271.969975 2.3482 BFGS: 49 15:59:20 -272.013134 2.5790 BFGS: 50 15:59:21 -272.061608 2.9008 BFGS: 51 15:59:21 -272.113517 3.3694 BFGS: 52 15:59:21 -272.173140 3.8075 BFGS: 53 15:59:22 -272.237851 4.3837 BFGS: 54 15:59:23 -272.312768 4.6607 BFGS: 55 15:59:23 -272.399369 4.5426 BFGS: 56 15:59:24 -272.505488 3.1586 BFGS: 57 15:59:25 -272.570122 4.4371 BFGS: 58 15:59:25 -272.697087 0.8558 BFGS: 59 15:59:26 -272.803267 0.8696 BFGS: 60 15:59:27 -272.984473 2.1985 BFGS: 61 15:59:27 -273.085031 1.9305 BFGS: 62 15:59:28 -273.138927 1.4838 BFGS: 63 15:59:28 -273.214831 0.8405 BFGS: 64 15:59:29 -273.290744 0.7874 BFGS: 65 15:59:29 -273.380859 0.8499 BFGS: 66 15:59:30 -273.498402 0.8661 BFGS: 67 15:59:30 -273.626265 1.7640 BFGS: 68 15:59:31 -273.738740 3.2343 BFGS: 69 15:59:32 -273.870958 3.6307 BFGS: 70 15:59:33 -274.024050 5.4082 BFGS: 71 15:59:33 -274.316413 4.1610 BFGS: 72 15:59:34 -274.762821 2.6544 BFGS: 73 15:59:34 -274.981855 1.2036 BFGS: 74 15:59:35 -275.149108 0.9437 BFGS: 75 15:59:36 -275.251239 1.0900 BFGS: 76 15:59:36 -275.329586 1.2465 BFGS: 77 15:59:38 -275.451179 1.6372 BFGS: 78 15:59:39 -275.539919 1.6869 BFGS: 79 15:59:39 -275.628829 1.6114 BFGS: 80 15:59:40 -275.713141 1.4744 BFGS: 81 15:59:41 -275.801192 1.2979 BFGS: 82 15:59:41 -275.890478 1.2215 BFGS: 83 15:59:43 -275.968684 1.6165 BFGS: 84 15:59:43 -276.031216 1.9452 BFGS: 85 15:59:45 -276.142362 2.4022 BFGS: 86 15:59:45 -276.232715 2.4089 BFGS: 87 15:59:46 -276.327890 2.2337 BFGS: 88 15:59:47 -276.394140 1.7692 BFGS: 89 15:59:47 -276.438032 1.3363 BFGS: 90 15:59:48 -276.495709 0.9215 BFGS: 91 15:59:48 -276.547208 0.6707 BFGS: 92 15:59:49 -276.603002 0.4297 BFGS: 93 15:59:50 -276.667032 0.4117 BFGS: 94 15:59:51 -276.733596 0.3473 BFGS: 95 15:59:52 -276.803533 0.6233 BFGS: 96 15:59:53 -276.860938 0.4992 BFGS: 97 15:59:53 -276.889939 0.3720 BFGS: 98 15:59:54 -276.901575 0.3282 BFGS: 99 15:59:55 -276.921570 0.2391 BFGS: 100 15:59:56 -276.930744 0.3128 BFGS: 101 15:59:57 -276.945891 0.2733 BFGS: 102 15:59:57 -276.964135 0.4113 BFGS: 103 15:59:57 -276.971293 0.2638 BFGS: 104 15:59:59 -276.987069 0.2224 BFGS: 105 15:59:59 -276.993879 0.1409 BFGS: 106 16:00:00 -276.999863 0.1933 BFGS: 107 16:00:01 -276.996279 0.1899 BFGS: 108 16:00:02 -277.008884 0.2388 BFGS: 109 16:00:02 -277.013361 0.2915 BFGS: 110 16:00:03 -277.016111 0.2528 BFGS: 111 16:00:04 -277.030435 0.1745 BFGS: 112 16:00:05 -277.038310 0.1760 BFGS: 113 16:00:05 -277.054333 0.2650 BFGS: 114 16:00:06 -277.050518 0.3104 BFGS: 115 16:00:06 -277.062708 0.3222 BFGS: 116 16:00:07 -277.066830 0.2606 BFGS: 117 16:00:08 -277.072041 0.1757 BFGS: 118 16:00:09 -277.075648 0.1510 BFGS: 119 16:00:09 -277.080664 0.1628 BFGS: 120 16:00:11 -277.084880 0.1641 BFGS: 121 16:00:11 -277.084172 0.1250 BFGS: 122 16:00:12 -277.093135 0.1242 BFGS: 123 16:00:13 -277.098441 0.1185 BFGS: 124 16:00:14 -277.102626 0.1436 BFGS: 125 16:00:15 -277.106406 0.1860 BFGS: 126 16:00:15 -277.110955 0.1410 BFGS: 127 16:00:16 -277.115861 0.1502 BFGS: 128 16:00:17 -277.122556 0.1488 BFGS: 129 16:00:17 -277.126873 0.1361 BFGS: 130 16:00:18 -277.130484 0.1055 BFGS: 131 16:00:19 -277.134750 0.1042 BFGS: 132 16:00:19 -277.132392 0.1030 BFGS: 133 16:00:20 -277.136385 0.1015 BFGS: 134 16:00:20 -277.139292 0.1029 BFGS: 135 16:00:21 -277.143355 0.1391 BFGS: 136 16:00:22 -277.146986 0.1398 BFGS: 137 16:00:23 -277.149784 0.1705 BFGS: 138 16:00:24 -277.152367 0.2301 BFGS: 139 16:00:24 -277.154169 0.2070 BFGS: 140 16:00:25 -277.156045 0.2025 BFGS: 141 16:00:27 -277.158336 0.1723 BFGS: 142 16:00:27 -277.161220 0.1506 BFGS: 143 16:00:28 -277.162027 0.1268 BFGS: 144 16:00:28 -277.164083 0.0703 BFGS: 145 16:00:29 -277.165374 0.1224 BFGS: 146 16:00:30 -277.166056 0.0445 BFGS: 147 16:00:31 -277.166567 0.0408 BFGS: 148 16:00:31 -277.167092 0.0448 BFGS: 149 16:00:32 -277.167618 0.0513 BFGS: 150 16:00:32 -277.168135 0.0467 BFGS: 151 16:00:33 -277.168703 0.0675 BFGS: 152 16:00:35 -277.169499 0.0810 BFGS: 153 16:00:35 -277.170799 0.0856 BFGS: 154 16:00:36 -277.172874 0.1364 BFGS: 155 16:00:36 -277.175424 0.1802 BFGS: 156 16:00:37 -277.179450 0.1784 BFGS: 157 16:00:38 -277.187277 0.1468 BFGS: 158 16:00:39 -277.188193 0.1178 BFGS: 159 16:00:40 -277.189033 0.1013 BFGS: 160 16:00:41 -277.189024 0.0873 BFGS: 161 16:00:42 -277.189554 0.0787 BFGS: 162 16:00:42 -277.189960 0.0695 BFGS: 163 16:00:43 -277.190317 0.0531 BFGS: 164 16:00:43 -277.191744 0.0706 BFGS: 165 16:00:43 -277.192291 0.0746 BFGS: 166 16:00:44 -277.192899 0.0591 BFGS: 167 16:00:45 -277.193550 0.0363 BFGS: 168 16:00:46 -277.192898 0.0294 BFGS: 169 16:00:46 -277.193239 0.0251 BFGS: 170 16:00:47 -277.193511 0.0338 BFGS: 171 16:00:48 -277.193838 0.0390 BFGS: 172 16:00:49 -277.194196 0.0420 BFGS: 173 16:00:50 -277.194593 0.0452 BFGS: 174 16:00:50 -277.194984 0.0458 BFGS: 175 16:00:51 -277.195446 0.0436 BFGS: 176 16:00:52 -277.196038 0.0557 BFGS: 177 16:00:52 -277.202710 0.0533 BFGS: 178 16:00:53 -277.203462 0.0643 BFGS: 179 16:00:53 -277.204086 0.0714 BFGS: 180 16:00:54 -277.204782 0.0498 BFGS: 181 16:00:56 -277.205199 0.0376 BFGS: 182 16:00:57 -277.205643 0.0494 BFGS: 183 16:00:57 -277.206018 0.0580 BFGS: 184 16:00:58 -277.206336 0.0595 BFGS: 185 16:00:58 -277.206637 0.0559 BFGS: 186 16:00:59 -277.206904 0.0503 BFGS: 187 16:00:59 -277.207129 0.0416 BFGS: 188 16:01:00 -277.207327 0.0385 BFGS: 189 16:01:01 -277.207567 0.0400 BFGS: 190 16:01:01 -277.207904 0.0355 BFGS: 191 16:01:02 -277.208365 0.0459 BFGS: 192 16:01:02 -277.208796 0.0443 BFGS: 193 16:01:03 -277.209032 0.0270 BFGS: 194 16:01:03 -277.209107 0.0252 BFGS: 195 16:01:04 -277.209145 0.0238 BFGS: 196 16:01:04 -277.209202 0.0238 BFGS: 197 16:01:05 -277.209305 0.0317 BFGS: 198 16:01:06 -277.209484 0.0420 BFGS: 199 16:01:07 -277.209759 0.0644 BFGS: 200 16:01:08 -277.210160 0.0839 BFGS: 201 16:01:09 -277.210688 0.0921 BFGS: 202 16:01:09 -277.211231 0.0871 BFGS: 203 16:01:10 -277.211816 0.0826 BFGS: 204 16:01:10 -277.218237 0.0809 BFGS: 205 16:01:11 -277.218823 0.0759 BFGS: 206 16:01:11 -277.219445 0.0752 BFGS: 207 16:01:12 -277.220069 0.0726 BFGS: 208 16:01:13 -277.220686 0.0710 BFGS: 209 16:01:13 -277.221282 0.0705 BFGS: 210 16:01:14 -277.221851 0.0818 BFGS: 211 16:01:14 -277.222357 0.0925 BFGS: 212 16:01:15 -277.222652 0.0913 BFGS: 213 16:01:15 -277.223050 0.0897 BFGS: 214 16:01:16 -277.223229 0.0894 BFGS: 215 16:01:17 -277.223415 0.0694 BFGS: 216 16:01:18 -277.223625 0.0553 BFGS: 217 16:01:19 -277.223872 0.0341 BFGS: 218 16:01:20 -277.224048 0.0221 BFGS: 219 16:01:20 -277.224135 0.0243 BFGS: 220 16:01:21 -277.224220 0.0158 BFGS: 221 16:01:23 -277.224322 0.0200 BFGS: 222 16:01:23 -277.224456 0.0182 BFGS: 223 16:01:24 -277.224564 0.0247 BFGS: 224 16:01:25 -277.224664 0.0303 BFGS: 225 16:01:25 -277.224812 0.0411 BFGS: 226 16:01:26 -277.225111 0.0550 BFGS: 227 16:01:27 -277.225653 0.0680 BFGS: 228 16:01:27 -277.226214 0.0711 BFGS: 229 16:01:28 -277.226809 0.0671 BFGS: 230 16:01:28 -277.227399 0.0573 BFGS: 231 16:01:29 -277.227913 0.0421 BFGS: 232 16:01:30 -277.228313 0.0210 BFGS: 233 16:01:30 -277.228510 0.0292 BFGS: 234 16:01:31 -277.228668 0.0280 BFGS: 235 16:01:31 -277.228925 0.0193 BFGS: 236 16:01:32 -277.228963 0.0103 BFGS: 237 16:01:33 -277.228984 0.0081 BFGS: 238 16:01:33 -277.228988 0.0060 BFGS: 239 16:01:34 -277.228996 0.0076 BFGS: 240 16:01:34 -277.229004 0.0100 BFGS: 241 16:01:35 -277.229022 0.0119 BFGS: 242 16:01:36 -277.229053 0.0147 BFGS: 243 16:01:36 -277.229109 0.0168 BFGS: 244 16:01:37 -277.229206 0.0171 BFGS: 245 16:01:38 -277.229378 0.0338 BFGS: 246 16:01:38 -277.229665 0.0507 BFGS: 247 16:01:39 -277.229972 0.0582 BFGS: 248 16:01:40 -277.230313 0.0658 BFGS: 249 16:01:41 -277.230673 0.0663 BFGS: 250 16:01:41 -277.231019 0.0553 BFGS: 251 16:01:42 -277.227909 0.0182 BFGS: 252 16:01:43 -277.227975 0.0125 BFGS: 253 16:01:44 -277.228006 0.0044 BFGS: 254 16:01:44 -277.228009 0.0046 BFGS: 255 16:01:45 -277.231199 0.0116 BFGS: 256 16:01:46 -277.230992 0.0553 BFGS: 257 16:01:47 -277.231218 0.0191 BFGS: 258 16:01:48 -277.231233 0.0176 BFGS: 259 16:01:48 -277.231386 0.0095 BFGS: 260 16:01:49 -277.231497 0.0161 BFGS: 261 16:01:50 -277.231603 0.0184 BFGS: 262 16:01:51 -277.231713 0.0174 BFGS: 263 16:01:51 -277.228573 0.0136 BFGS: 264 16:01:52 -277.226576 0.0069 BFGS: 265 16:01:53 -277.226588 0.0053 BFGS: 266 16:01:53 -277.226598 0.0024 BFGS: 267 16:01:54 -277.226597 0.0017 BFGS: 268 16:01:54 -277.226599 0.0017 BFGS: 269 16:01:55 -277.226600 0.0017 BFGS: 270 16:01:56 -277.226603 0.0018 BFGS: 271 16:01:56 -277.226607 0.0030 BFGS: 272 16:01:57 -277.226615 0.0050 BFGS: 273 16:01:57 -277.226630 0.0079 BFGS: 274 16:01:58 -277.226656 0.0105 BFGS: 275 16:01:58 -277.226687 0.0102 BFGS: 276 16:01:59 -277.226704 0.0056 BFGS: 277 16:02:00 -277.226705 0.0014 BFGS: 278 16:02:01 -277.226705 0.0012 BFGS: 279 16:02:02 -277.226705 0.0012 BFGS: 280 16:02:02 -277.226706 0.0012 BFGS: 281 16:02:03 -277.226706 0.0012 BFGS: 282 16:02:03 -277.226706 0.0012 BFGS: 283 16:02:04 -277.226707 0.0013 BFGS: 284 16:02:05 -277.226710 0.0022 BFGS: 285 16:02:06 -277.226715 0.0036 BFGS: 286 16:02:06 -277.226726 0.0056 BFGS: 287 16:02:06 -277.226746 0.0074 BFGS: 288 16:02:07 -277.226773 0.0071 BFGS: 289 16:02:08 -277.226791 0.0039 BFGS: 290 16:02:08 -277.226795 0.0009 BFGS: 291 16:02:08 -277.226795 0.0007 BFGS: 292 16:02:09 -277.226795 0.0007 BFGS: 293 16:02:10 -277.226795 0.0007 BFGS: 294 16:02:11 -277.226795 0.0007 BFGS: 295 16:02:11 -277.226795 0.0007 BFGS: 296 16:02:12 -277.226795 0.0007 BFGS: 297 16:02:12 -277.226795 0.0007 BFGS: 298 16:02:13 -277.226795 0.0007 BFGS: 299 16:02:14 -277.226796 0.0008 BFGS: 300 16:02:15 -277.226797 0.0014 BFGS: 301 16:02:16 -277.226798 0.0024 BFGS: 302 16:02:16 -277.226801 0.0039 BFGS: 303 16:02:17 -277.226806 0.0061 BFGS: 304 16:02:18 -277.226816 0.0088 BFGS: 305 16:02:18 -277.226830 0.0107 BFGS: 306 16:02:19 -277.226842 0.0088 BFGS: 307 16:02:20 -277.226844 0.0037 BFGS: 308 16:02:21 -277.226843 0.0005 BFGS: 309 16:02:21 -277.226843 0.0000 BFGS: 310 16:02:23 -277.226843 0.0000 BFGS: 311 16:02:23 -277.226843 0.0000 BFGS: 312 16:02:24 -277.226843 0.0000 BFGS: 313 16:02:25 -277.226843 0.0000 BFGS: 314 16:02:26 -277.226843 0.0000 BFGS: 315 16:02:26 -277.226843 0.0000 BFGS: 316 16:02:27 -277.226843 0.0000 Minimization converged after 316 steps. Maximum force component: 6.4049619456220825e-09 eV/Angstrom Maximum stress component: 1.0869270155780762e-10 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 0.92805199] [0.67365336 0.53871682 0.42805199] [0.82634664 0.03871682 0.92805199] [0.17365336 0.96128318 0.42805199] [0.43131604 0.13849837 0.78676343] [0.56868396 0.86150163 0.28676343] [0.93131604 0.36150163 0.78676343] [0.06868396 0.63849837 0.28676343] [0.35102041 0.60456505 0.84134714] [0.64897959 0.39543495 0.34134714] [0.85102041 0.89543495 0.84134714] [0.14897959 0.10456505 0.34134714] [0.3055122 0.5421288 0.0560075 ] [0.6944878 0.4578712 0.5560075 ] [0.8055122 0.9578712 0.0560075 ] [0.1944878 0.0421288 0.5560075 ] [0.25664383 0.39706711 0.86957112] [0.74335617 0.60293289 0.36957112] [0.75664383 0.10293289 0.86957112] [0.24335617 0.89706711 0.36957112] [0.46970984 0.24425541 0.68559469] [0.53029016 0.75574459 0.18559469] [0.96970984 0.25574459 0.68559469] [0.03029016 0.74425541 0.18559469] [0.48131515 0.99378344 0.82020001] [0.51868485 0.00621656 0.32020001] [0.98131515 0.50621656 0.82020001] [0.01868485 0.49378344 0.32020001] [0.36718381 0.05879455 0.71928469] [0.63281619 0.94120545 0.21928469] [0.86718381 0.44120545 0.71928469] [0.13281619 0.55879455 0.21928469] [0.38667773 0.20852933 0.21603314] [0.61332227 0.79147067 0.71603314] [0.88667773 0.29147067 0.21603314] [0.11332227 0.70852933 0.71603314] [0.29559706 0.05384498 0.04451787] [0.70440294 0.94615502 0.54451787] [0.79559706 0.44615502 0.04451787] [0.20440294 0.55384498 0.54451787] [0.54614784 0.32881288 0.09803283] [0.45385216 0.67118712 0.59803283] [0.04614784 0.17118712 0.09803283] [0.95385216 0.82881288 0.59803283] [0.13456513 0.97873608 0.93428209] [0.86543487 0.02126392 0.43428209] [0.63456513 0.52126392 0.93428209] [0.36543487 0.47873608 0.43428209] [0.40319011 0.2753292 0.94960689] [0.59680989 0.7246708 0.44960689] [0.90319011 0.2246708 0.94960689] [0.09680989 0.7753292 0.44960689] [0.37073382 0.1129691 0.09032036] [0.62926618 0.8870309 0.59032036] [0.87073382 0.3870309 0.09032036] [0.12926618 0.6129691 0.59032036] [0.11689315 0.16579274 0.07184258] [0.88310685 0.83420726 0.57184258] [0.61689315 0.33420726 0.07184258] [0.38310685 0.66579274 0.57184258] [0.06007591 0.89176202 0.85076418] [0.93992409 0.10823798 0.35076418] [0.56007591 0.60823798 0.85076418] [0.43992409 0.39176202 0.35076418] [0.22442369 0.91248587 0.90837951] [0.77557631 0.08751413 0.40837951] [0.72442369 0.58751413 0.90837951] [0.27557631 0.41248587 0.40837951]] cellpar = Cell([13.511660123116817, 5.755091663427145, 7.4963857896671975]) forces = [[-9.91647337e-10 2.53011636e-09 -1.26303756e-09] [ 9.91647337e-10 -2.53011636e-09 -1.26303756e-09] [-9.91647337e-10 -2.53011636e-09 -1.26303756e-09] [ 9.91647337e-10 2.53011636e-09 -1.26303756e-09] [ 1.41580807e-09 1.60677236e-09 -2.55672999e-09] [-1.41580807e-09 -1.60677236e-09 -2.55672999e-09] [ 1.41580807e-09 -1.60677236e-09 -2.55672999e-09] [-1.41580807e-09 1.60677236e-09 -2.55672999e-09] [ 7.70282233e-11 5.13783135e-10 1.23548452e-09] [-7.70282233e-11 -5.13783135e-10 1.23548452e-09] [ 7.70282233e-11 -5.13783135e-10 1.23548452e-09] [-7.70282233e-11 5.13783135e-10 1.23548452e-09] [-3.91800602e-10 1.06615295e-11 -1.68103612e-09] [ 3.91800602e-10 -1.06615295e-11 -1.68103612e-09] [-3.91800602e-10 -1.06615295e-11 -1.68103612e-09] [ 3.91800602e-10 1.06615295e-11 -1.68103612e-09] [ 1.30282527e-10 -2.69022701e-10 1.33629336e-09] [-1.30282527e-10 2.69022701e-10 1.33629336e-09] [ 1.30282527e-10 2.69022701e-10 1.33629336e-09] [-1.30282527e-10 -2.69022701e-10 1.33629336e-09] [-5.93706836e-10 -6.97631910e-10 1.75777947e-09] [ 5.93706836e-10 6.97631910e-10 1.75777947e-09] [-5.93706836e-10 6.97631910e-10 1.75777947e-09] [ 5.93706836e-10 -6.97631910e-10 1.75777947e-09] [ 1.15158834e-09 -8.63289944e-10 3.75160955e-10] [-1.15158834e-09 8.63289944e-10 3.75160955e-10] [ 1.15158834e-09 8.63289944e-10 3.75160955e-10] [-1.15158834e-09 -8.63289944e-10 3.75160955e-10] [-1.36544295e-09 -4.10863298e-10 -1.93554817e-10] [ 1.36544295e-09 4.10863298e-10 -1.93554817e-10] [-1.36544295e-09 4.10863298e-10 -1.93554817e-10] [ 1.36544295e-09 -4.10863298e-10 -1.93554817e-10] [-1.87474760e-10 -4.97123462e-10 -7.52152705e-10] [ 1.87474760e-10 4.97123462e-10 -7.52152705e-10] [-1.87474760e-10 4.97123462e-10 -7.52152705e-10] [ 1.87474760e-10 -4.97123462e-10 -7.52152705e-10] [ 1.83300584e-09 1.03935674e-09 8.68888309e-10] [-1.83300584e-09 -1.03935674e-09 8.68888309e-10] [ 1.83300584e-09 -1.03935674e-09 8.68888309e-10] [-1.83300584e-09 1.03935674e-09 8.68888309e-10] [ 1.05259477e-09 2.13219341e-10 -8.18653870e-10] [-1.05259477e-09 -2.13219341e-10 -8.18653870e-10] [ 1.05259477e-09 -2.13219341e-10 -8.18653870e-10] [-1.05259477e-09 2.13219341e-10 -8.18653870e-10] [-2.61071985e-09 4.04176946e-10 5.85531442e-10] [ 2.61071985e-09 -4.04176946e-10 5.85531442e-10] [-2.61071985e-09 -4.04176946e-10 5.85531442e-10] [ 2.61071985e-09 4.04176946e-10 5.85531442e-10] [-2.51708395e-10 -1.28957697e-09 2.57893398e-10] [ 2.51708395e-10 1.28957697e-09 2.57893398e-10] [-2.51708395e-10 1.28957697e-09 2.57893398e-10] [ 2.51708395e-10 -1.28957697e-09 2.57893398e-10] [-5.30594647e-11 2.12375448e-10 3.00484668e-09] [ 5.30594647e-11 -2.12375448e-10 3.00484668e-09] [-5.30594647e-11 -2.12375448e-10 3.00484668e-09] [ 5.30594647e-11 2.12375448e-10 3.00484668e-09] [-8.00082876e-10 3.73395859e-09 3.59351858e-09] [ 8.00082876e-10 -3.73395859e-09 3.59351858e-09] [-8.00082876e-10 -3.73395859e-09 3.59351858e-09] [ 8.00082876e-10 3.73395859e-09 3.59351858e-09] [-4.33817584e-09 -2.13978341e-09 -2.85143477e-09] [ 4.33817584e-09 2.13978341e-09 -2.85143477e-09] [-4.33817584e-09 2.13978341e-09 -2.85143477e-09] [ 4.33817584e-09 -2.13978341e-09 -2.85143477e-09] [ 6.40496195e-09 -3.11619100e-09 -2.89879526e-09] [-6.40496195e-09 3.11619100e-09 -2.89879526e-09] [ 6.40496195e-09 3.11619100e-09 -2.89879526e-09] [-6.40496195e-09 -3.11619100e-09 -2.89879526e-09]] stress = [-1.08692702e-10 -5.92220222e-11 -3.13035571e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.030930008739959 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0