element(s): ['C', 'H', 'O'] AFLOW prototype label: A2BC2_mP20_11_4e_2e_4e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.2174', '0.91419243', '0.99874546', '90.0979', '0.097038926', '0.79652128', '0.30541244', '0.89531951', '0.41068245', '0.68483054', '0.19379718', '0.58089939', '0.77801289', '0.7614316', '0.26739185', '0.21538768', '0.90580805', '0.87706109', '0.38326238', '0.087910201', '0.59923792', '0.61577829', '0.1218019', '0.39309693'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.90296107 0.25 0.20347872] [0.69458756 0.25 0.10468049] [0.58931755 0.25 0.31516946] [0.80620282 0.25 0.41910061] [0.22198711 0.25 0.2385684 ] [0.73260815 0.25 0.78461232] [0.09419195 0.25 0.12293891] [0.61673762 0.25 0.9120898 ] [0.40076208 0.25 0.38422171] [0.8781981 0.25 0.60690307]] spacegroup = 11 cell = [[6.2174, 0, 0], [0, 5.6839, 0], [-0.010610197633311, 0, 6.2095909352957]] ========================================= Step Time Energy fmax BFGS: 0 16:01:04 -86.312487 36.8590 BFGS: 1 16:01:04 -102.416096 13.7993 BFGS: 2 16:01:04 -107.713014 12.3834 BFGS: 3 16:01:04 -111.479194 8.9756 BFGS: 4 16:01:04 -113.270092 13.7943 BFGS: 5 16:01:04 -113.634808 12.0836 BFGS: 6 16:01:04 -114.092001 11.3633 BFGS: 7 16:01:04 -114.459260 10.0744 BFGS: 8 16:01:04 -115.386449 3.2696 BFGS: 9 16:01:04 -115.232006 4.8496 BFGS: 10 16:01:04 -115.474295 7.4230 BFGS: 11 16:01:04 -114.430745 12.1664 BFGS: 12 16:01:04 -115.450903 3.6981 BFGS: 13 16:01:04 -115.318773 6.5439 BFGS: 14 16:01:05 -115.549292 1.6626 BFGS: 15 16:01:05 -115.533534 2.5590 BFGS: 16 16:01:05 -115.586598 1.7441 BFGS: 17 16:01:05 -115.545556 3.3238 BFGS: 18 16:01:05 -115.605096 0.4712 BFGS: 19 16:01:05 -115.605006 1.0419 BFGS: 20 16:01:05 -115.613776 0.3679 BFGS: 21 16:01:05 -115.620414 0.2170 BFGS: 22 16:01:05 -115.626210 0.2745 BFGS: 23 16:01:05 -115.629447 0.8524 BFGS: 24 16:01:05 -115.633121 0.3401 BFGS: 25 16:01:05 -115.637496 0.3607 BFGS: 26 16:01:05 -115.643645 0.4740 BFGS: 27 16:01:05 -115.645824 0.2401 BFGS: 28 16:01:05 -115.648124 0.1485 BFGS: 29 16:01:05 -115.649919 0.2264 BFGS: 30 16:01:05 -115.652555 0.3156 BFGS: 31 16:01:05 -115.654609 0.2549 BFGS: 32 16:01:05 -115.658957 0.2151 BFGS: 33 16:01:05 -115.663861 0.5155 BFGS: 34 16:01:05 -115.669095 0.7390 BFGS: 35 16:01:05 -115.674736 0.8132 BFGS: 36 16:01:05 -115.680629 0.8188 BFGS: 37 16:01:05 -115.686649 0.7929 BFGS: 38 16:01:05 -115.692706 0.7527 BFGS: 39 16:01:05 -115.698465 0.7134 BFGS: 40 16:01:05 -115.704405 0.6585 BFGS: 41 16:01:05 -115.710277 0.6100 BFGS: 42 16:01:05 -115.716042 0.5620 BFGS: 43 16:01:05 -115.721682 0.5151 BFGS: 44 16:01:05 -115.731430 0.4693 BFGS: 45 16:01:05 -115.736625 0.4246 BFGS: 46 16:01:06 -115.741765 0.3812 BFGS: 47 16:01:06 -115.746761 0.3412 BFGS: 48 16:01:06 -115.751564 0.3009 BFGS: 49 16:01:06 -115.760580 0.2576 BFGS: 50 16:01:06 -115.764954 0.2291 BFGS: 51 16:01:06 -115.769047 0.1984 BFGS: 52 16:01:06 -115.772832 0.1902 BFGS: 53 16:01:06 -115.776297 0.1799 BFGS: 54 16:01:06 -115.779421 0.1672 BFGS: 55 16:01:06 -115.782180 0.1519 BFGS: 56 16:01:06 -115.795181 0.1338 BFGS: 57 16:01:06 -115.797115 0.1161 BFGS: 58 16:01:06 -115.798725 0.1150 BFGS: 59 16:01:06 -115.804922 0.1156 BFGS: 60 16:01:06 -115.811521 0.1176 BFGS: 61 16:01:06 -115.817892 0.1080 BFGS: 62 16:01:06 -115.819209 0.0923 BFGS: 63 16:01:06 -115.821272 0.1324 BFGS: 64 16:01:07 -115.823568 0.1590 BFGS: 65 16:01:07 -115.819583 0.1494 BFGS: 66 16:01:07 -115.821286 0.1449 BFGS: 67 16:01:07 -115.813303 0.1949 BFGS: 68 16:01:07 -115.821612 0.2593 BFGS: 69 16:01:07 -115.823625 0.2484 BFGS: 70 16:01:07 -115.825720 0.2211 BFGS: 71 16:01:07 -115.844275 0.2037 BFGS: 72 16:01:07 -115.831164 0.1970 BFGS: 73 16:01:07 -115.844455 0.1979 BFGS: 74 16:01:07 -115.840171 0.2147 BFGS: 75 16:01:07 -115.841466 0.2070 BFGS: 76 16:01:07 -115.849048 0.1231 BFGS: 77 16:01:07 -115.843467 0.0804 BFGS: 78 16:01:07 -115.843827 0.0839 BFGS: 79 16:01:08 -115.844200 0.1670 BFGS: 80 16:01:08 -115.851010 0.2300 BFGS: 81 16:01:08 -115.846237 0.1280 BFGS: 82 16:01:08 -115.854149 0.2717 BFGS: 83 16:01:08 -115.849689 0.1639 BFGS: 84 16:01:08 -115.850854 0.1489 BFGS: 85 16:01:08 -115.852070 0.1296 BFGS: 86 16:01:08 -115.852749 0.0651 BFGS: 87 16:01:08 -115.853325 0.0684 BFGS: 88 16:01:08 -115.854081 0.1040 BFGS: 89 16:01:08 -115.855316 0.1497 BFGS: 90 16:01:08 -115.856983 0.1565 BFGS: 91 16:01:08 -115.858245 0.1295 BFGS: 92 16:01:09 -115.858622 0.0689 BFGS: 93 16:01:09 -115.858680 0.0367 BFGS: 94 16:01:09 -115.858690 0.0289 BFGS: 95 16:01:09 -115.858707 0.0193 BFGS: 96 16:01:09 -115.858741 0.0241 BFGS: 97 16:01:09 -115.858799 0.0351 BFGS: 98 16:01:09 -115.858864 0.0331 BFGS: 99 16:01:09 -115.858903 0.0289 BFGS: 100 16:01:09 -115.858917 0.0200 BFGS: 101 16:01:09 -115.858926 0.0218 BFGS: 102 16:01:09 -115.858941 0.0286 BFGS: 103 16:01:09 -115.858976 0.0379 BFGS: 104 16:01:09 -115.859049 0.0475 BFGS: 105 16:01:09 -115.859163 0.0515 BFGS: 106 16:01:09 -115.859267 0.0353 BFGS: 107 16:01:09 -115.859307 0.0124 BFGS: 108 16:01:09 -115.859313 0.0021 BFGS: 109 16:01:09 -115.859314 0.0007 BFGS: 110 16:01:10 -115.859314 0.0003 BFGS: 111 16:01:10 -115.859314 0.0003 BFGS: 112 16:01:10 -115.859314 0.0009 BFGS: 113 16:01:10 -115.859314 0.0021 BFGS: 114 16:01:10 -115.859314 0.0037 BFGS: 115 16:01:10 -115.859315 0.0052 BFGS: 116 16:01:10 -115.859315 0.0051 BFGS: 117 16:01:10 -115.859315 0.0028 BFGS: 118 16:01:10 -115.859315 0.0006 BFGS: 119 16:01:10 -115.859315 0.0000 BFGS: 120 16:01:10 -115.859315 0.0000 BFGS: 121 16:01:10 -115.859315 0.0000 BFGS: 122 16:01:10 -115.859315 0.0001 BFGS: 123 16:01:10 -115.859315 0.0001 BFGS: 124 16:01:10 -115.859315 0.0002 BFGS: 125 16:01:10 -115.859315 0.0003 BFGS: 126 16:01:11 -115.859315 0.0004 BFGS: 127 16:01:11 -115.859315 0.0002 BFGS: 128 16:01:11 -115.859315 0.0001 BFGS: 129 16:01:11 -115.859315 0.0000 BFGS: 130 16:01:11 -115.859315 0.0000 BFGS: 131 16:01:11 -115.859315 0.0000 BFGS: 132 16:01:11 -115.859315 0.0000 BFGS: 133 16:01:11 -115.859315 0.0000 BFGS: 134 16:01:11 -115.859315 0.0000 BFGS: 135 16:01:11 -115.859315 0.0000 Minimization converged after 135 steps. Maximum force component: 3.1960650800241997e-09 eV/Angstrom Maximum stress component: 8.194082003372428e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.88539733 0.25 0.18749115] [0.11460267 0.75 0.81250885] [0.67182389 0.25 0.10978568] [0.32817611 0.75 0.89021432] [0.57479331 0.25 0.32856794] [0.42520669 0.75 0.67143206] [0.81849676 0.25 0.41724499] [0.18150324 0.75 0.58275501] [0.20311406 0.25 0.21721417] [0.79688594 0.75 0.78278583] [0.72164724 0.25 0.79335993] [0.27835276 0.75 0.20664007] [0.08751513 0.25 0.08397148] [0.91248487 0.75 0.91602852] [0.58147627 0.25 0.90187615] [0.41852373 0.75 0.09812385] [0.38418369 0.25 0.41343969] [0.61581631 0.75 0.58656031] [0.91119947 0.25 0.60376269] [0.08880053 0.75 0.39623731]] cellpar = Cell([[6.2337323438877235, 7.268992553175813e-18, 0.019661253783153677], [6.8907087776328436e-18, 5.01202015128331, 3.868663118035726e-17], [0.009324460678928458, 5.047847795029917e-17, 6.216445017738412]]) forces = [[-1.01617445e-09 1.23124307e-26 1.65935883e-09] [ 1.01617445e-09 -1.23124307e-26 -1.65935883e-09] [-2.26044318e-10 1.75109300e-26 2.18868694e-09] [ 2.26044318e-10 -1.75109300e-26 -2.18868694e-09] [ 2.16877870e-09 5.22832245e-27 3.39346051e-10] [-2.16877870e-09 -5.22832245e-27 -3.39346051e-10] [-4.12236449e-10 4.08382146e-27 5.60940691e-10] [ 4.12236449e-10 -4.08382146e-27 -5.60940691e-10] [-2.53607110e-10 -3.82564980e-27 -4.35603194e-10] [ 2.53607110e-10 3.82564980e-27 4.35603194e-10] [-1.79420068e-10 -1.60813211e-27 -1.72879149e-10] [ 1.79420068e-10 1.60813211e-27 1.72879149e-10] [ 6.67173882e-10 -1.11381477e-28 -1.07412860e-10] [-6.67173882e-10 1.11381477e-28 1.07412860e-10] [ 3.10722681e-10 -6.08569911e-27 -7.93233719e-10] [-3.10722681e-10 6.08569911e-27 7.93233719e-10] [ 1.15584255e-09 1.73893024e-27 5.18238041e-11] [-1.15584255e-09 -1.73893024e-27 -5.18238041e-11] [-1.90722006e-09 -2.81223141e-26 -3.19606508e-09] [ 1.90722006e-09 2.81223141e-26 3.19606508e-09]] stress = [ 6.43383087e-11 1.81394064e-12 8.19408200e-11 -1.04761959e-27 1.13366497e-11 1.62555428e-27] energy per atom = -5.71695594486429 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0