element(s): ['C', 'O'] AFLOW prototype label: AB2_tP12_92_a_b Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.1644', '1.4289559', '0.49132064', '0.17038813', '0.15143763', '0.25406626'] Parameter values for parameter set 1: ['5.179', '1.4901332', '0.49144467', '0.16922066', '0.15163767', '0.25258432'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'O'] representative atom coordinates = [[0.49132064 0.49132064 0. ] [0.17038813 0.15143763 0.25406626]] spacegroup = 92 cell = [[5.1644, 0, 0], [0, 5.1644, 0], [0, 0, 7.3797]] ========================================= Step Time Energy fmax BFGS: 0 13:49:23 -59.074597 27.6882 BFGS: 1 13:49:23 -68.717365 12.9146 BFGS: 2 13:49:23 -70.154262 3.5326 BFGS: 3 13:49:23 -70.204017 2.0899 BFGS: 4 13:49:23 -70.238394 0.1857 BFGS: 5 13:49:23 -70.239304 0.1466 BFGS: 6 13:49:23 -70.241226 0.2517 BFGS: 7 13:49:23 -70.254063 0.8758 BFGS: 8 13:49:23 -70.267577 1.1616 BFGS: 9 13:49:23 -70.281397 1.2392 BFGS: 10 13:49:23 -70.294942 1.1911 BFGS: 11 13:49:23 -70.301549 1.0465 BFGS: 12 13:49:23 -70.312074 0.7785 BFGS: 13 13:49:23 -70.313920 0.5198 BFGS: 14 13:49:23 -70.319288 0.2833 BFGS: 15 13:49:23 -70.322746 0.0786 BFGS: 16 13:49:23 -70.324631 0.1003 BFGS: 17 13:49:23 -70.325389 0.1978 BFGS: 18 13:49:23 -70.325696 0.1615 BFGS: 19 13:49:23 -70.326323 0.0372 BFGS: 20 13:49:23 -70.326665 0.1322 BFGS: 21 13:49:23 -70.327427 0.2948 BFGS: 22 13:49:23 -70.328751 0.4695 BFGS: 23 13:49:23 -70.330768 0.5876 BFGS: 24 13:49:23 -70.333518 0.5164 BFGS: 25 13:49:23 -70.336222 0.1643 BFGS: 26 13:49:23 -70.336757 0.0468 BFGS: 27 13:49:23 -70.336847 0.0206 BFGS: 28 13:49:23 -70.336868 0.0202 BFGS: 29 13:49:23 -70.336895 0.0199 BFGS: 30 13:49:23 -70.336970 0.0444 BFGS: 31 13:49:23 -70.337156 0.0649 BFGS: 32 13:49:23 -70.337640 0.1178 BFGS: 33 13:49:23 -70.338268 0.1322 BFGS: 34 13:49:23 -70.339014 0.1668 BFGS: 35 13:49:23 -70.339831 0.1705 BFGS: 36 13:49:23 -70.340721 0.1963 BFGS: 37 13:49:23 -70.341639 0.1955 BFGS: 38 13:49:23 -70.342604 0.2143 BFGS: 39 13:49:23 -70.343579 0.2139 BFGS: 40 13:49:23 -70.344586 0.2263 BFGS: 41 13:49:23 -70.345595 0.2270 BFGS: 42 13:49:23 -70.346625 0.2353 BFGS: 43 13:49:23 -70.347654 0.2362 BFGS: 44 13:49:23 -70.348695 0.2421 BFGS: 45 13:49:24 -70.349734 0.2430 BFGS: 46 13:49:24 -70.350781 0.2476 BFGS: 47 13:49:24 -70.351824 0.2482 BFGS: 48 13:49:24 -70.352873 0.2520 BFGS: 49 13:49:24 -70.353918 0.2525 BFGS: 50 13:49:24 -70.354968 0.2560 BFGS: 51 13:49:24 -70.356013 0.2562 BFGS: 52 13:49:24 -70.357064 0.2597 BFGS: 53 13:49:24 -70.358111 0.2597 BFGS: 54 13:49:24 -70.359166 0.2636 BFGS: 55 13:49:24 -70.360217 0.2632 BFGS: 56 13:49:24 -70.361280 0.2675 BFGS: 57 13:49:24 -70.362337 0.2663 BFGS: 58 13:49:24 -70.363410 0.2712 BFGS: 59 13:49:24 -70.364474 0.2689 BFGS: 60 13:49:24 -70.365559 0.2745 BFGS: 61 13:49:24 -70.366631 0.2707 BFGS: 62 13:49:24 -70.367731 0.2769 BFGS: 63 13:49:24 -70.368814 0.2716 BFGS: 64 13:49:24 -70.369928 0.2775 BFGS: 65 13:49:24 -70.371022 0.2712 BFGS: 66 13:49:24 -70.372148 0.2755 BFGS: 67 13:49:24 -70.373253 0.2687 BFGS: 68 13:49:24 -70.374384 0.2704 BFGS: 69 13:49:24 -70.375495 0.2629 BFGS: 70 13:49:24 -70.376619 0.2616 BFGS: 71 13:49:24 -70.377720 0.2530 BFGS: 72 13:49:24 -70.378816 0.2487 BFGS: 73 13:49:24 -70.379878 0.2387 BFGS: 74 13:49:24 -70.380917 0.2322 BFGS: 75 13:49:24 -70.381909 0.2214 BFGS: 76 13:49:24 -70.382860 0.2141 BFGS: 77 13:49:24 -70.383753 0.2031 BFGS: 78 13:49:24 -70.384597 0.1967 BFGS: 79 13:49:24 -70.385382 0.1861 BFGS: 80 13:49:24 -70.386121 0.1819 BFGS: 81 13:49:24 -70.386807 0.1707 BFGS: 82 13:49:24 -70.387456 0.1706 BFGS: 83 13:49:24 -70.388060 0.1564 BFGS: 84 13:49:24 -70.388636 0.1633 BFGS: 85 13:49:24 -70.389173 0.1454 BFGS: 86 13:49:24 -70.389689 0.1544 BFGS: 87 13:49:24 -70.390175 0.1412 BFGS: 88 13:49:24 -70.390640 0.1444 BFGS: 89 13:49:24 -70.391083 0.1358 BFGS: 90 13:49:24 -70.391505 0.1356 BFGS: 91 13:49:24 -70.391909 0.1286 BFGS: 92 13:49:24 -70.392294 0.1269 BFGS: 93 13:49:24 -70.392661 0.1199 BFGS: 94 13:49:24 -70.393010 0.1178 BFGS: 95 13:49:24 -70.393342 0.1099 BFGS: 96 13:49:24 -70.393654 0.1084 BFGS: 97 13:49:24 -70.393951 0.0986 BFGS: 98 13:49:24 -70.394227 0.0994 BFGS: 99 13:49:24 -70.394489 0.0859 BFGS: 100 13:49:24 -70.394728 0.0914 BFGS: 101 13:49:24 -70.394954 0.0749 BFGS: 102 13:49:24 -70.395155 0.0812 BFGS: 103 13:49:24 -70.395345 0.0674 BFGS: 104 13:49:24 -70.395511 0.0688 BFGS: 105 13:49:25 -70.395662 0.0569 BFGS: 106 13:49:25 -70.395791 0.0550 BFGS: 107 13:49:25 -70.395902 0.0416 BFGS: 108 13:49:25 -70.395987 0.0393 BFGS: 109 13:49:25 -70.396051 0.0188 BFGS: 110 13:49:25 -70.396081 0.0247 BFGS: 111 13:49:25 -70.396083 0.0173 BFGS: 112 13:49:25 -70.396088 0.0024 BFGS: 113 13:49:25 -70.396089 0.0004 BFGS: 114 13:49:25 -70.396089 0.0001 BFGS: 115 13:49:25 -70.396090 0.0001 BFGS: 116 13:49:25 -70.396090 0.0001 BFGS: 117 13:49:25 -70.396090 0.0001 BFGS: 118 13:49:25 -70.396090 0.0002 BFGS: 119 13:49:25 -70.396090 0.0001 BFGS: 120 13:49:25 -70.396090 0.0002 BFGS: 121 13:49:25 -70.396090 0.0003 BFGS: 122 13:49:25 -70.396090 0.0005 BFGS: 123 13:49:25 -70.396090 0.0006 BFGS: 124 13:49:25 -70.396090 0.0004 BFGS: 125 13:49:25 -70.396090 0.0001 BFGS: 126 13:49:25 -70.396090 0.0000 BFGS: 127 13:49:25 -70.396090 0.0000 BFGS: 128 13:49:25 -70.396090 0.0000 BFGS: 129 13:49:25 -70.396090 0.0000 BFGS: 130 13:49:25 -70.396090 0.0000 BFGS: 131 13:49:25 -70.396090 0.0000 BFGS: 132 13:49:25 -70.396090 0.0000 BFGS: 133 13:49:25 -70.396090 0.0000 BFGS: 134 13:49:25 -70.396090 0.0000 BFGS: 135 13:49:25 -70.396090 0.0000 Minimization converged after 135 steps. Maximum force component: 5.8653279300274745e-09 eV/Angstrom Maximum stress component: 4.798770446999274e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.62692823e-10 1.00000000e+00 2.50000000e-01] [1.00000000e+00 1.62692824e-10 7.50000000e-01] [1.91019871e-01 1.91019874e-01 2.50000000e-01] [8.08980129e-01 8.08980126e-01 7.50000000e-01] [3.08980126e-01 6.91019871e-01 5.00000000e-01] [6.91019874e-01 3.08980129e-01 1.00000000e+00] [3.08980129e-01 6.91019874e-01 2.92312841e-11] [6.91019871e-01 3.08980126e-01 5.00000000e-01] [1.91019874e-01 1.91019871e-01 7.50000000e-01] [8.08980126e-01 8.08980129e-01 2.50000000e-01]] cellpar = Cell([[4.689040302583276, 1.6308929450748284e-35, 1.0806083016241823e-35], [1.0030244590575491e-35, 4.689040302583288, -7.648868354769355e-17], [2.4803027709689624e-35, -1.1730788590435225e-16, 10.287216694372644]]) forces = [[ 5.86532793e-09 5.86532793e-09 -9.56766796e-26] [-5.86532793e-09 -5.86532793e-09 9.56765686e-26] [-5.86532793e-09 5.86532793e-09 -9.56763626e-26] [ 5.86532793e-09 -5.86532793e-09 9.56764418e-26] [ 3.99232042e-09 -2.72169457e-09 -7.00834465e-10] [-3.99232042e-09 2.72169457e-09 -7.00834465e-10] [ 2.72169457e-09 3.99232042e-09 -7.00834465e-10] [-2.72169457e-09 -3.99232042e-09 -7.00834465e-10] [-3.99232042e-09 -2.72169457e-09 7.00834465e-10] [ 3.99232042e-09 2.72169457e-09 7.00834465e-10] [-2.72169457e-09 3.99232042e-09 7.00834465e-10] [ 2.72169457e-09 -3.99232042e-09 7.00834465e-10]] stress = [-4.79877045e-11 -4.79877045e-11 -3.76328899e-11 2.23792984e-26 2.55528065e-34 -1.18977650e-49] energy per atom = -5.773954987843488 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'O'] representative atom coordinates = [[0.49144467 0.49144467 0. ] [0.16922066 0.15163767 0.25258432]] spacegroup = 92 cell = [[5.179, 0, 0], [0, 5.179, 0], [0, 0, 7.7174]] ========================================= Step Time Energy fmax BFGS: 0 13:49:26 -59.007040 27.7219 BFGS: 1 13:49:26 -68.708477 13.2644 BFGS: 2 13:49:26 -70.153275 4.8360 BFGS: 3 13:49:26 -70.250434 2.6469 BFGS: 4 13:49:26 -70.303692 0.1612 BFGS: 5 13:49:26 -70.304306 0.0932 BFGS: 6 13:49:26 -70.305213 0.1816 BFGS: 7 13:49:26 -70.308992 0.5483 BFGS: 8 13:49:26 -70.315525 0.8876 BFGS: 9 13:49:26 -70.317547 0.9811 BFGS: 10 13:49:26 -70.326199 0.6540 BFGS: 11 13:49:26 -70.331498 0.3180 BFGS: 12 13:49:26 -70.333675 0.0430 BFGS: 13 13:49:26 -70.333932 0.0667 BFGS: 14 13:49:26 -70.334191 0.0900 BFGS: 15 13:49:26 -70.334899 0.1021 BFGS: 16 13:49:26 -70.336243 0.0827 BFGS: 17 13:49:26 -70.338237 0.0316 BFGS: 18 13:49:26 -70.340867 0.1127 BFGS: 19 13:49:26 -70.343506 0.3813 BFGS: 20 13:49:26 -70.344997 0.3757 BFGS: 21 13:49:26 -70.347429 0.0986 BFGS: 22 13:49:26 -70.347617 0.0371 BFGS: 23 13:49:26 -70.347678 0.0181 BFGS: 24 13:49:26 -70.347691 0.0175 BFGS: 25 13:49:26 -70.347705 0.0171 BFGS: 26 13:49:26 -70.347754 0.0318 BFGS: 27 13:49:26 -70.347882 0.0444 BFGS: 28 13:49:26 -70.348235 0.0781 BFGS: 29 13:49:26 -70.348714 0.0904 BFGS: 30 13:49:26 -70.349324 0.1103 BFGS: 31 13:49:26 -70.350030 0.1190 BFGS: 32 13:49:26 -70.350815 0.1329 BFGS: 33 13:49:26 -70.351656 0.1393 BFGS: 34 13:49:27 -70.352545 0.1501 BFGS: 35 13:49:27 -70.353467 0.1549 BFGS: 36 13:49:27 -70.354421 0.1637 BFGS: 37 13:49:27 -70.355395 0.1673 BFGS: 38 13:49:27 -70.356392 0.1745 BFGS: 39 13:49:27 -70.357401 0.1776 BFGS: 40 13:49:27 -70.358428 0.1835 BFGS: 41 13:49:27 -70.359464 0.1862 BFGS: 42 13:49:27 -70.360514 0.1908 BFGS: 43 13:49:27 -70.361571 0.1933 BFGS: 44 13:49:27 -70.362639 0.1966 BFGS: 45 13:49:27 -70.363712 0.1985 BFGS: 46 13:49:27 -70.364792 0.2005 BFGS: 47 13:49:27 -70.365874 0.2014 BFGS: 48 13:49:27 -70.366958 0.2018 BFGS: 49 13:49:27 -70.368041 0.2013 BFGS: 50 13:49:27 -70.369120 0.2000 BFGS: 51 13:49:27 -70.370191 0.1977 BFGS: 52 13:49:27 -70.371250 0.1945 BFGS: 53 13:49:27 -70.372292 0.1905 BFGS: 54 13:49:27 -70.373311 0.1856 BFGS: 55 13:49:27 -70.374302 0.1801 BFGS: 56 13:49:27 -70.375258 0.1742 BFGS: 57 13:49:27 -70.376175 0.1682 BFGS: 58 13:49:27 -70.377048 0.1621 BFGS: 59 13:49:27 -70.377875 0.1563 BFGS: 60 13:49:27 -70.378655 0.1507 BFGS: 61 13:49:27 -70.379390 0.1454 BFGS: 62 13:49:27 -70.380080 0.1404 BFGS: 63 13:49:27 -70.380728 0.1357 BFGS: 64 13:49:27 -70.381335 0.1312 BFGS: 65 13:49:27 -70.381905 0.1268 BFGS: 66 13:49:27 -70.382440 0.1226 BFGS: 67 13:49:27 -70.382942 0.1184 BFGS: 68 13:49:27 -70.383413 0.1142 BFGS: 69 13:49:27 -70.383854 0.1101 BFGS: 70 13:49:27 -70.384268 0.1059 BFGS: 71 13:49:27 -70.384655 0.1016 BFGS: 72 13:49:27 -70.385017 0.0971 BFGS: 73 13:49:27 -70.385355 0.0926 BFGS: 74 13:49:27 -70.385670 0.0878 BFGS: 75 13:49:27 -70.385963 0.0831 BFGS: 76 13:49:27 -70.386234 0.0775 BFGS: 77 13:49:27 -70.386484 0.0731 BFGS: 78 13:49:27 -70.386715 0.0648 BFGS: 79 13:49:27 -70.386925 0.0667 BFGS: 80 13:49:27 -70.387117 0.0413 BFGS: 81 13:49:27 -70.387283 0.0654 BFGS: 82 13:49:27 -70.387437 0.0507 BFGS: 83 13:49:27 -70.387573 0.0477 BFGS: 84 13:49:27 -70.387696 0.0391 BFGS: 85 13:49:27 -70.387806 0.0318 BFGS: 86 13:49:27 -70.387903 0.0233 BFGS: 87 13:49:27 -70.387991 0.0161 BFGS: 88 13:49:27 -70.388071 0.0120 BFGS: 89 13:49:27 -70.388148 0.0148 BFGS: 90 13:49:27 -70.388226 0.0222 BFGS: 91 13:49:27 -70.388311 0.0294 BFGS: 92 13:49:27 -70.388408 0.0386 BFGS: 93 13:49:27 -70.388517 0.0422 BFGS: 94 13:49:27 -70.388656 0.0577 BFGS: 95 13:49:27 -70.388785 0.0434 BFGS: 96 13:49:27 -70.388971 0.0641 BFGS: 97 13:49:27 -70.389145 0.0548 BFGS: 98 13:49:27 -70.389376 0.0631 BFGS: 99 13:49:27 -70.389631 0.0625 BFGS: 100 13:49:27 -70.389951 0.0718 BFGS: 101 13:49:28 -70.390296 0.0715 BFGS: 102 13:49:28 -70.390749 0.0915 BFGS: 103 13:49:28 -70.391142 0.0743 BFGS: 104 13:49:28 -70.391838 0.1550 BFGS: 105 13:49:28 -70.392179 0.1033 BFGS: 106 13:49:28 -70.392768 0.1294 BFGS: 107 13:49:28 -70.393174 0.1398 BFGS: 108 13:49:28 -70.393878 0.1577 BFGS: 109 13:49:28 -70.394414 0.1366 BFGS: 110 13:49:28 -70.394818 0.1162 BFGS: 111 13:49:28 -70.395153 0.0927 BFGS: 112 13:49:28 -70.395426 0.0693 BFGS: 113 13:49:28 -70.395645 0.0463 BFGS: 114 13:49:28 -70.395816 0.0251 BFGS: 115 13:49:28 -70.395943 0.0076 BFGS: 116 13:49:28 -70.396027 0.0045 BFGS: 117 13:49:28 -70.396070 0.0086 BFGS: 118 13:49:28 -70.396080 0.0061 BFGS: 119 13:49:28 -70.396087 0.0053 BFGS: 120 13:49:28 -70.396090 0.0007 BFGS: 121 13:49:28 -70.396090 0.0024 BFGS: 122 13:49:28 -70.396090 0.0008 BFGS: 123 13:49:28 -70.396090 0.0002 BFGS: 124 13:49:28 -70.396090 0.0001 BFGS: 125 13:49:28 -70.396090 0.0000 BFGS: 126 13:49:28 -70.396090 0.0000 BFGS: 127 13:49:28 -70.396090 0.0000 BFGS: 128 13:49:28 -70.396090 0.0000 BFGS: 129 13:49:28 -70.396090 0.0000 BFGS: 130 13:49:28 -70.396090 0.0000 BFGS: 131 13:49:28 -70.396090 0.0000 BFGS: 132 13:49:28 -70.396090 0.0000 BFGS: 133 13:49:28 -70.396090 0.0000 BFGS: 134 13:49:28 -70.396090 0.0000 BFGS: 135 13:49:28 -70.396090 0.0000 Minimization converged after 135 steps. Maximum force component: 6.98428366558686e-09 eV/Angstrom Maximum stress component: 1.1022035612226656e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[5.00000001e-01 5.00000001e-01 0.00000000e+00] [4.99999999e-01 4.99999999e-01 5.00000000e-01] [9.99999999e-01 6.62959465e-10 2.50000000e-01] [6.62959909e-10 9.99999999e-01 7.50000000e-01] [1.91019869e-01 1.91019875e-01 2.50000000e-01] [8.08980131e-01 8.08980125e-01 7.50000000e-01] [3.08980125e-01 6.91019869e-01 5.00000000e-01] [6.91019875e-01 3.08980131e-01 1.00000000e+00] [3.08980131e-01 6.91019875e-01 4.59883243e-10] [6.91019869e-01 3.08980125e-01 5.00000000e-01] [1.91019875e-01 1.91019869e-01 7.50000000e-01] [8.08980125e-01 8.08980131e-01 2.50000000e-01]] cellpar = Cell([[4.689040317375724, 1.8535079445003188e-36, -7.98692360130374e-37], [1.696441514503871e-36, 4.68904031737574, -7.401946106900162e-18], [-1.973839632151178e-36, -1.2470739785471646e-17, 10.287216648543653]]) forces = [[ 5.72232849e-09 5.72232849e-09 -9.03305671e-27] [-5.72232849e-09 -5.72232849e-09 9.03305671e-27] [-5.72232849e-09 5.72232849e-09 -9.03318351e-27] [ 5.72232849e-09 -5.72232849e-09 9.03300520e-27] [ 6.98428367e-09 -8.96214485e-10 1.59037258e-10] [-6.98428367e-09 8.96214485e-10 1.59037258e-10] [ 8.96214485e-10 6.98428367e-09 1.59037258e-10] [-8.96214485e-10 -6.98428367e-09 1.59037258e-10] [-6.98428367e-09 -8.96214485e-10 -1.59037258e-10] [ 6.98428367e-09 8.96214485e-10 -1.59037258e-10] [-8.96214485e-10 6.98428367e-09 -1.59037258e-10] [ 8.96214485e-10 -6.98428367e-09 -1.59037258e-10]] stress = [-1.10220356e-10 -1.10220356e-10 -6.33047621e-11 -4.26367718e-27 3.73142939e-47 1.13472952e-62] energy per atom = -5.7739549878447365 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_tP12_92_a_b, while relaxed is AB2_tP6_136_a_f. Skipping parameter set 0. Prototype label changed during relaxation: test template prototype is AB2_tP12_92_a_b, while relaxed is AB2_tP6_136_a_f. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.