element(s): ['C', 'H', 'O'] AFLOW prototype label: A3B2C4_tP36_76_3a_2a_4a 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: ['6.2717', '1.7709712', '0.82092583', '0.41854229', '0.073928004', '0.91934015', '0.31945899', '0.1867982', '0.11036204', '0.61241729', '0.13169148', '0.091391045', '0.76534671', '0.17836499', '0.265049', '0.59876925', '0.086361935', '0.66486674', '0.36134092', '0.018595557', '0.94207152', '0.58930949', '0.044932206', '0.86251691', '0.1622807', '0.24128077', '0.089186294', '0.44112091', '0.21674685'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'H', 'H', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.82092583 0.41854229 0.073928 ] [0.91934015 0.31945899 0.1867982 ] [0.11036204 0.61241729 0.13169148] [0.09139105 0.76534671 0.17836499] [0.265049 0.59876925 0.08636194] [0.66486674 0.36134092 0.01859556] [0.94207152 0.58930949 0.04493221] [0.86251691 0.1622807 0.24128077] [0.08918629 0.44112091 0.21674685]] spacegroup = 76 cell = [[6.2717, 0, 0], [0, 6.2717, 0], [0, 0, 11.107]] ========================================= Step Time Energy fmax BFGS: 0 16:11:46 -181.115556 23.4832 BFGS: 1 16:11:46 -190.323129 4.7519 BFGS: 2 16:11:46 -191.220842 5.2170 BFGS: 3 16:11:46 -191.222891 13.4937 BFGS: 4 16:11:46 -192.065159 5.7406 BFGS: 5 16:11:46 -193.444652 3.0186 BFGS: 6 16:11:47 -194.069924 3.5311 BFGS: 7 16:11:47 -194.163898 5.2260 BFGS: 8 16:11:47 -194.617348 2.0430 BFGS: 9 16:11:47 -194.851260 1.0985 BFGS: 10 16:11:47 -194.876148 1.3361 BFGS: 11 16:11:47 -194.962592 1.0685 BFGS: 12 16:11:47 -194.995319 0.2901 BFGS: 13 16:11:47 -195.004840 0.2485 BFGS: 14 16:11:47 -195.014526 0.4046 BFGS: 15 16:11:47 -195.020935 0.1831 BFGS: 16 16:11:47 -195.032124 0.3678 BFGS: 17 16:11:47 -195.038796 0.4359 BFGS: 18 16:11:47 -195.052803 0.3052 BFGS: 19 16:11:47 -195.061363 0.2744 BFGS: 20 16:11:48 -195.076788 0.4348 BFGS: 21 16:11:48 -195.094626 0.6097 BFGS: 22 16:11:48 -195.118177 0.7917 BFGS: 23 16:11:48 -195.143702 0.6827 BFGS: 24 16:11:48 -195.162849 0.2872 BFGS: 25 16:11:49 -195.167123 0.1154 BFGS: 26 16:11:49 -195.168130 0.0792 BFGS: 27 16:11:49 -195.168743 0.0535 BFGS: 28 16:11:49 -195.169160 0.0656 BFGS: 29 16:11:50 -195.169532 0.0741 BFGS: 30 16:11:50 -195.169805 0.0528 BFGS: 31 16:11:50 -195.170126 0.0310 BFGS: 32 16:11:50 -195.170558 0.0581 BFGS: 33 16:11:51 -195.171036 0.0788 BFGS: 34 16:11:51 -195.171319 0.0513 BFGS: 35 16:11:51 -195.171407 0.0141 BFGS: 36 16:11:51 -195.171445 0.0167 BFGS: 37 16:11:52 -195.171507 0.0272 BFGS: 38 16:11:52 -195.171607 0.0409 BFGS: 39 16:11:52 -195.171715 0.0350 BFGS: 40 16:11:53 -195.171775 0.0130 BFGS: 41 16:11:53 -195.171797 0.0066 BFGS: 42 16:11:53 -195.171811 0.0134 BFGS: 43 16:11:53 -195.171835 0.0209 BFGS: 44 16:11:54 -195.171867 0.0219 BFGS: 45 16:11:54 -195.171899 0.0138 BFGS: 46 16:11:54 -195.171922 0.0077 BFGS: 47 16:11:54 -195.171947 0.0164 BFGS: 48 16:11:54 -195.171996 0.0313 BFGS: 49 16:11:55 -195.172106 0.0505 BFGS: 50 16:11:55 -195.172342 0.0696 BFGS: 51 16:11:55 -195.172775 0.0766 BFGS: 52 16:11:55 -195.173397 0.0558 BFGS: 53 16:11:55 -195.174072 0.0447 BFGS: 54 16:11:56 -195.174647 0.0421 BFGS: 55 16:11:56 -195.175102 0.0642 BFGS: 56 16:11:57 -195.175525 0.0568 BFGS: 57 16:11:57 -195.175960 0.0341 BFGS: 58 16:11:57 -195.176460 0.0416 BFGS: 59 16:11:57 -195.177164 0.0625 BFGS: 60 16:11:58 -195.177927 0.0878 BFGS: 61 16:11:58 -195.178754 0.0965 BFGS: 62 16:11:58 -195.179631 0.0941 BFGS: 63 16:11:59 -195.180505 0.0823 BFGS: 64 16:11:59 -195.181397 0.0654 BFGS: 65 16:11:59 -195.182202 0.0587 BFGS: 66 16:12:00 -195.183107 0.0481 BFGS: 67 16:12:00 -195.183677 0.0428 BFGS: 68 16:12:00 -195.184441 0.0505 BFGS: 69 16:12:00 -195.184887 0.0497 BFGS: 70 16:12:01 -195.185298 0.0287 BFGS: 71 16:12:01 -195.185344 0.0193 BFGS: 72 16:12:01 -195.185402 0.0207 BFGS: 73 16:12:02 -195.185444 0.0235 BFGS: 74 16:12:02 -195.185526 0.0350 BFGS: 75 16:12:02 -195.185643 0.0327 BFGS: 76 16:12:03 -195.185852 0.0472 BFGS: 77 16:12:03 -195.186194 0.0352 BFGS: 78 16:12:03 -195.186792 0.0476 BFGS: 79 16:12:03 -195.187525 0.0665 BFGS: 80 16:12:04 -195.188309 0.0857 BFGS: 81 16:12:04 -195.189135 0.1024 BFGS: 82 16:12:04 -195.189981 0.1123 BFGS: 83 16:12:04 -195.190850 0.1181 BFGS: 84 16:12:04 -195.191732 0.1204 BFGS: 85 16:12:05 -195.192620 0.1200 BFGS: 86 16:12:05 -195.193501 0.1172 BFGS: 87 16:12:05 -195.194362 0.1122 BFGS: 88 16:12:05 -195.195189 0.1055 BFGS: 89 16:12:06 -195.195969 0.0970 BFGS: 90 16:12:06 -195.196687 0.0877 BFGS: 91 16:12:07 -195.197330 0.0779 BFGS: 92 16:12:07 -195.197883 0.0665 BFGS: 93 16:12:07 -195.198335 0.0536 BFGS: 94 16:12:08 -195.198671 0.0390 BFGS: 95 16:12:08 -195.198879 0.0223 BFGS: 96 16:12:08 -195.198951 0.0156 BFGS: 97 16:12:08 -195.198968 0.0158 BFGS: 98 16:12:08 -195.199127 0.0348 BFGS: 99 16:12:09 -195.199298 0.0590 BFGS: 100 16:12:09 -195.199705 0.0893 BFGS: 101 16:12:09 -195.200471 0.1194 BFGS: 102 16:12:09 -195.201409 0.1344 BFGS: 103 16:12:10 -195.202328 0.1390 BFGS: 104 16:12:10 -195.203158 0.1402 BFGS: 105 16:12:10 -195.204001 0.1383 BFGS: 106 16:12:11 -195.204771 0.1365 BFGS: 107 16:12:11 -195.205559 0.1322 BFGS: 108 16:12:11 -195.206267 0.1294 BFGS: 109 16:12:11 -195.207005 0.1237 BFGS: 110 16:12:12 -195.207653 0.1207 BFGS: 111 16:12:12 -195.208337 0.1143 BFGS: 112 16:12:12 -195.208931 0.1112 BFGS: 113 16:12:13 -195.209552 0.1048 BFGS: 114 16:12:13 -195.210099 0.1015 BFGS: 115 16:12:13 -195.210659 0.0955 BFGS: 116 16:12:14 -195.211160 0.0921 BFGS: 117 16:12:14 -195.211663 0.0863 BFGS: 118 16:12:15 -195.212118 0.0829 BFGS: 119 16:12:15 -195.212570 0.0774 BFGS: 120 16:12:15 -195.212979 0.0742 BFGS: 121 16:12:16 -195.213384 0.0687 BFGS: 122 16:12:16 -195.213748 0.0659 BFGS: 123 16:12:16 -195.214109 0.0603 BFGS: 124 16:12:17 -195.214430 0.0579 BFGS: 125 16:12:17 -195.214750 0.0520 BFGS: 126 16:12:17 -195.215029 0.0502 BFGS: 127 16:12:18 -195.215309 0.0441 BFGS: 128 16:12:18 -195.215550 0.0426 BFGS: 129 16:12:18 -195.215789 0.0367 BFGS: 130 16:12:19 -195.215994 0.0352 BFGS: 131 16:12:19 -195.216194 0.0298 BFGS: 132 16:12:19 -195.216365 0.0281 BFGS: 133 16:12:20 -195.216527 0.0232 BFGS: 134 16:12:20 -195.216665 0.0214 BFGS: 135 16:12:20 -195.216792 0.0169 BFGS: 136 16:12:21 -195.216898 0.0153 BFGS: 137 16:12:21 -195.216992 0.0112 BFGS: 138 16:12:21 -195.217068 0.0104 BFGS: 139 16:12:21 -195.217131 0.0081 BFGS: 140 16:12:21 -195.217179 0.0083 BFGS: 141 16:12:21 -195.217217 0.0085 BFGS: 142 16:12:22 -195.217243 0.0084 BFGS: 143 16:12:22 -195.217263 0.0116 BFGS: 144 16:12:22 -195.217284 0.0108 BFGS: 145 16:12:23 -195.217313 0.0145 BFGS: 146 16:12:23 -195.217355 0.0146 BFGS: 147 16:12:23 -195.217426 0.0172 BFGS: 148 16:12:24 -195.217531 0.0183 BFGS: 149 16:12:24 -195.217675 0.0202 BFGS: 150 16:12:25 -195.217860 0.0216 BFGS: 151 16:12:25 -195.218088 0.0232 BFGS: 152 16:12:25 -195.218360 0.0245 BFGS: 153 16:12:26 -195.218677 0.0258 BFGS: 154 16:12:26 -195.219039 0.0270 BFGS: 155 16:12:26 -195.219448 0.0282 BFGS: 156 16:12:26 -195.219903 0.0292 BFGS: 157 16:12:27 -195.220406 0.0312 BFGS: 158 16:12:27 -195.220955 0.0332 BFGS: 159 16:12:27 -195.221551 0.0351 BFGS: 160 16:12:28 -195.222192 0.0362 BFGS: 161 16:12:28 -195.222906 0.0391 BFGS: 162 16:12:28 -195.223625 0.0384 BFGS: 163 16:12:29 -195.224413 0.0416 BFGS: 164 16:12:29 -195.225129 0.0354 BFGS: 165 16:12:29 -195.226000 0.0500 BFGS: 166 16:12:29 -195.226527 0.0274 BFGS: 167 16:12:30 -195.226849 0.0464 BFGS: 168 16:12:30 -195.226954 0.0188 BFGS: 169 16:12:30 -195.227044 0.0066 BFGS: 170 16:12:30 -195.227109 0.0038 BFGS: 171 16:12:31 -195.227143 0.0033 BFGS: 172 16:12:31 -195.227146 0.0031 BFGS: 173 16:12:31 -195.227147 0.0036 BFGS: 174 16:12:32 -195.227147 0.0037 BFGS: 175 16:12:32 -195.227148 0.0030 BFGS: 176 16:12:32 -195.227149 0.0054 BFGS: 177 16:12:32 -195.227155 0.0110 BFGS: 178 16:12:33 -195.227169 0.0186 BFGS: 179 16:12:33 -195.227205 0.0274 BFGS: 180 16:12:33 -195.227282 0.0339 BFGS: 181 16:12:33 -195.227404 0.0306 BFGS: 182 16:12:34 -195.227527 0.0158 BFGS: 183 16:12:34 -195.227598 0.0050 BFGS: 184 16:12:34 -195.227616 0.0040 BFGS: 185 16:12:34 -195.227619 0.0027 BFGS: 186 16:12:35 -195.227620 0.0009 BFGS: 187 16:12:35 -195.227620 0.0002 BFGS: 188 16:12:35 -195.227620 0.0002 BFGS: 189 16:12:35 -195.227620 0.0001 BFGS: 190 16:12:35 -195.227621 0.0001 BFGS: 191 16:12:36 -195.227621 0.0002 BFGS: 192 16:12:36 -195.227621 0.0005 BFGS: 193 16:12:36 -195.227621 0.0009 BFGS: 194 16:12:36 -195.227621 0.0014 BFGS: 195 16:12:36 -195.227621 0.0019 BFGS: 196 16:12:36 -195.227622 0.0020 BFGS: 197 16:12:37 -195.227622 0.0012 BFGS: 198 16:12:37 -195.227622 0.0003 BFGS: 199 16:12:37 -195.227622 0.0000 BFGS: 200 16:12:37 -195.227622 0.0000 BFGS: 201 16:12:37 -195.227622 0.0000 BFGS: 202 16:12:38 -195.227622 0.0000 BFGS: 203 16:12:38 -195.227622 0.0000 BFGS: 204 16:12:38 -195.227622 0.0000 BFGS: 205 16:12:38 -195.227622 0.0000 BFGS: 206 16:12:39 -195.227622 0.0000 BFGS: 207 16:12:39 -195.227622 0.0000 BFGS: 208 16:12:39 -195.227622 0.0000 Minimization converged after 208 steps. Maximum force component: 3.2465121015828908e-09 eV/Angstrom Maximum stress component: 1.395099175490561e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.79403272 0.42698941 0.08839471] [0.20596728 0.57301059 0.58839471] [0.57301059 0.79403272 0.33839471] [0.42698941 0.20596728 0.83839471] [0.92698941 0.29403272 0.17353862] [0.07301059 0.70596728 0.67353862] [0.70596728 0.92698941 0.42353862] [0.29403272 0.07301059 0.92353862] [0.12679015 0.62679015 0.13096667] [0.87320985 0.37320985 0.63096667] [0.37320985 0.12679015 0.38096667] [0.62679015 0.87320985 0.88096667] [0.17081369 0.79096952 0.16957519] [0.82918631 0.20903048 0.66957519] [0.20903048 0.17081369 0.41957519] [0.79096952 0.82918631 0.91957519] [0.29096952 0.67081369 0.09235814] [0.70903048 0.32918631 0.59235814] [0.32918631 0.29096952 0.34235814] [0.67081369 0.70903048 0.84235814] [0.60673575 0.36046557 0.0531102 ] [0.39326425 0.63953443 0.5531102 ] [0.63953443 0.60673575 0.3031102 ] [0.36046557 0.39326425 0.8031102 ] [0.92600814 0.62045237 0.06594292] [0.07399186 0.37954763 0.56594292] [0.37954763 0.92600814 0.31594292] [0.62045237 0.07399186 0.81594292] [0.86046557 0.10673575 0.20882313] [0.13953443 0.89326425 0.70882313] [0.89326425 0.86046557 0.45882313] [0.10673575 0.13953443 0.95882313] [0.12045237 0.42600814 0.19599042] [0.87954763 0.57399186 0.69599042] [0.57399186 0.12045237 0.44599042] [0.42600814 0.87954763 0.94599042]] cellpar = Cell([[5.9056227874039555, -1.466096683201177e-18, -7.628333562341294e-36], [1.46609668320114e-18, 5.905622787403919, -2.795556290880422e-18], [-1.0166373388102057e-34, -4.8655056582966954e-18, 12.638328442710584]]) forces = [[-1.82635961e-09 -2.16060856e-09 1.10165578e-10] [ 1.82635961e-09 2.16060856e-09 1.10165578e-10] [ 2.16060856e-09 -1.82635961e-09 1.10165578e-10] [-2.16060856e-09 1.82635961e-09 1.10165578e-10] [-1.63073586e-09 -3.24651210e-09 3.05491373e-10] [ 1.63073586e-09 3.24651210e-09 3.05491373e-10] [ 3.24651210e-09 -1.63073586e-09 3.05491373e-10] [-3.24651210e-09 1.63073586e-09 3.05491373e-10] [ 6.07202795e-10 1.00849955e-09 -2.82617272e-10] [-6.07202795e-10 -1.00849955e-09 -2.82617272e-10] [-1.00849955e-09 6.07202795e-10 -2.82617272e-10] [ 1.00849955e-09 -6.07202795e-10 -2.82617272e-10] [-1.92049813e-10 -7.75327024e-10 1.85748547e-10] [ 1.92049813e-10 7.75327024e-10 1.85748547e-10] [ 7.75327024e-10 -1.92049813e-10 1.85748547e-10] [-7.75327024e-10 1.92049813e-10 1.85748547e-10] [ 1.33068124e-09 4.31989084e-10 -1.43993225e-10] [-1.33068124e-09 -4.31989084e-10 -1.43993225e-10] [-4.31989084e-10 1.33068124e-09 -1.43993225e-10] [ 4.31989084e-10 -1.33068124e-09 -1.43993225e-10] [ 2.77621521e-09 2.00903289e-09 4.81495394e-10] [-2.77621521e-09 -2.00903289e-09 4.81495394e-10] [-2.00903289e-09 2.77621521e-09 4.81495394e-10] [ 2.00903289e-09 -2.77621521e-09 4.81495394e-10] [-2.28061117e-09 -4.92591116e-10 -5.69286128e-10] [ 2.28061117e-09 4.92591116e-10 -5.69286128e-10] [ 4.92591116e-10 -2.28061117e-09 -5.69286128e-10] [-4.92591116e-10 2.28061117e-09 -5.69286128e-10] [ 3.28155164e-10 2.40834552e-09 -7.56450717e-10] [-3.28155164e-10 -2.40834552e-09 -7.56450717e-10] [-2.40834552e-09 3.28155164e-10 -7.56450717e-10] [ 2.40834552e-09 -3.28155164e-10 -7.56450717e-10] [ 8.00286839e-10 6.83606674e-10 6.69441876e-10] [-8.00286839e-10 -6.83606674e-10 6.69441876e-10] [-6.83606674e-10 8.00286839e-10 6.69441876e-10] [ 6.83606674e-10 -8.00286839e-10 6.69441876e-10]] stress = [1.39509918e-11 1.39509918e-11 1.49588340e-12 1.25850002e-29 5.74020756e-47 3.61900355e-31] energy per atom = -5.349966555301417 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B2C4_tP36_76_3a_2a_4a, while relaxed is A3B2C4_tP36_92_ab_b_2b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.