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 16:38:45 -86.312487 36.858965 BFGS: 1 16:38:45 -102.416096 13.799307 BFGS: 2 16:38:46 -107.713014 12.383351 BFGS: 3 16:38:46 -111.479194 8.975593 BFGS: 4 16:38:47 -113.270092 13.794329 BFGS: 5 16:38:47 -113.634808 12.083591 BFGS: 6 16:38:48 -114.092001 11.363295 BFGS: 7 16:38:48 -114.459260 10.074419 BFGS: 8 16:38:49 -115.386449 3.269630 BFGS: 9 16:38:49 -115.232006 4.849558 BFGS: 10 16:38:49 -115.474295 7.422965 BFGS: 11 16:38:50 -114.430745 12.166432 BFGS: 12 16:38:50 -115.450903 3.698107 BFGS: 13 16:38:51 -115.318773 6.543930 BFGS: 14 16:38:51 -115.549292 1.662601 BFGS: 15 16:38:52 -115.533534 2.559043 BFGS: 16 16:38:52 -115.586598 1.744149 BFGS: 17 16:38:53 -115.545555 3.323813 BFGS: 18 16:38:53 -115.605096 0.471206 BFGS: 19 16:38:54 -115.605007 1.041900 BFGS: 20 16:38:55 -115.613776 0.367881 BFGS: 21 16:38:55 -115.620414 0.216977 BFGS: 22 16:38:56 -115.626210 0.274538 BFGS: 23 16:38:56 -115.629447 0.852410 BFGS: 24 16:38:57 -115.633121 0.340074 BFGS: 25 16:38:57 -115.637496 0.360788 BFGS: 26 16:38:58 -115.643645 0.473956 BFGS: 27 16:38:58 -115.645824 0.240168 BFGS: 28 16:38:59 -115.648124 0.148440 BFGS: 29 16:39:00 -115.649919 0.226398 BFGS: 30 16:39:00 -115.652554 0.315613 BFGS: 31 16:39:00 -115.654609 0.254994 BFGS: 32 16:39:01 -115.658957 0.215056 BFGS: 33 16:39:01 -115.663860 0.515449 BFGS: 34 16:39:02 -115.669095 0.738997 BFGS: 35 16:39:02 -115.674736 0.813299 BFGS: 36 16:39:03 -115.680629 0.818881 BFGS: 37 16:39:03 -115.686649 0.792967 BFGS: 38 16:39:04 -115.692706 0.752841 BFGS: 39 16:39:04 -115.698465 0.713497 BFGS: 40 16:39:05 -115.704405 0.658645 BFGS: 41 16:39:05 -115.710277 0.610092 BFGS: 42 16:39:06 -115.716042 0.562102 BFGS: 43 16:39:07 -115.721682 0.515148 BFGS: 44 16:39:07 -115.731430 0.469343 BFGS: 45 16:39:08 -115.736625 0.424639 BFGS: 46 16:39:08 -115.741765 0.381265 BFGS: 47 16:39:08 -115.746761 0.341301 BFGS: 48 16:39:09 -115.751564 0.300926 BFGS: 49 16:39:09 -115.760580 0.257708 BFGS: 50 16:39:10 -115.764954 0.229121 BFGS: 51 16:39:10 -115.769047 0.198365 BFGS: 52 16:39:10 -115.772832 0.190229 BFGS: 53 16:39:11 -115.776297 0.179873 BFGS: 54 16:39:12 -115.779421 0.167190 BFGS: 55 16:39:12 -115.782180 0.151947 BFGS: 56 16:39:13 -115.795181 0.133793 BFGS: 57 16:39:13 -115.797115 0.116089 BFGS: 58 16:39:14 -115.798725 0.115019 BFGS: 59 16:39:14 -115.804922 0.115583 BFGS: 60 16:39:14 -115.811521 0.117581 BFGS: 61 16:39:15 -115.817892 0.108051 BFGS: 62 16:39:15 -115.819209 0.092347 BFGS: 63 16:39:15 -115.821272 0.132423 BFGS: 64 16:39:16 -115.823568 0.158979 BFGS: 65 16:39:16 -115.819583 0.149420 BFGS: 66 16:39:17 -115.821286 0.144953 BFGS: 67 16:39:17 -115.813303 0.194886 BFGS: 68 16:39:18 -115.821612 0.259349 BFGS: 69 16:39:18 -115.823625 0.248480 BFGS: 70 16:39:18 -115.825720 0.221118 BFGS: 71 16:39:19 -115.844275 0.203726 BFGS: 72 16:39:19 -115.831163 0.197035 BFGS: 73 16:39:20 -115.844455 0.197829 BFGS: 74 16:39:20 -115.840171 0.214676 BFGS: 75 16:39:20 -115.841466 0.207072 BFGS: 76 16:39:21 -115.849047 0.123107 BFGS: 77 16:39:21 -115.843467 0.080454 BFGS: 78 16:39:22 -115.843827 0.083927 BFGS: 79 16:39:22 -115.844199 0.167069 BFGS: 80 16:39:23 -115.851009 0.229998 BFGS: 81 16:39:23 -115.846237 0.127937 BFGS: 82 16:39:24 -115.854148 0.271664 BFGS: 83 16:39:24 -115.849688 0.163950 BFGS: 84 16:39:25 -115.850854 0.148979 BFGS: 85 16:39:25 -115.852070 0.129578 BFGS: 86 16:39:26 -115.852749 0.065078 BFGS: 87 16:39:26 -115.853325 0.068416 BFGS: 88 16:39:27 -115.854081 0.104029 BFGS: 89 16:39:27 -115.855316 0.149660 BFGS: 90 16:39:28 -115.856983 0.156423 BFGS: 91 16:39:28 -115.858245 0.129446 BFGS: 92 16:39:29 -115.858622 0.068896 BFGS: 93 16:39:29 -115.858680 0.036738 BFGS: 94 16:39:29 -115.858690 0.028919 BFGS: 95 16:39:30 -115.858707 0.019275 BFGS: 96 16:39:30 -115.858741 0.024109 BFGS: 97 16:39:31 -115.858799 0.035094 BFGS: 98 16:39:31 -115.858864 0.033064 BFGS: 99 16:39:32 -115.858903 0.028856 BFGS: 100 16:39:32 -115.858917 0.019997 BFGS: 101 16:39:32 -115.858926 0.021780 BFGS: 102 16:39:33 -115.858941 0.028601 BFGS: 103 16:39:33 -115.858976 0.037866 BFGS: 104 16:39:34 -115.859049 0.047493 BFGS: 105 16:39:35 -115.859163 0.051473 BFGS: 106 16:39:35 -115.859267 0.035334 BFGS: 107 16:39:36 -115.859307 0.012354 BFGS: 108 16:39:36 -115.859313 0.002069 BFGS: 109 16:39:37 -115.859314 0.000707 BFGS: 110 16:39:38 -115.859314 0.000318 BFGS: 111 16:39:38 -115.859314 0.000271 BFGS: 112 16:39:39 -115.859314 0.000909 BFGS: 113 16:39:39 -115.859314 0.002058 BFGS: 114 16:39:40 -115.859314 0.003671 BFGS: 115 16:39:40 -115.859315 0.005201 BFGS: 116 16:39:40 -115.859315 0.005120 BFGS: 117 16:39:41 -115.859315 0.002756 BFGS: 118 16:39:41 -115.859315 0.000625 BFGS: 119 16:39:41 -115.859315 0.000048 BFGS: 120 16:39:42 -115.859315 0.000025 BFGS: 121 16:39:42 -115.859315 0.000025 BFGS: 122 16:39:42 -115.859315 0.000053 BFGS: 123 16:39:43 -115.859315 0.000113 BFGS: 124 16:39:43 -115.859315 0.000214 BFGS: 125 16:39:44 -115.859315 0.000322 BFGS: 126 16:39:44 -115.859315 0.000359 BFGS: 127 16:39:45 -115.859315 0.000235 BFGS: 128 16:39:45 -115.859315 0.000070 BFGS: 129 16:39:45 -115.859315 0.000007 BFGS: 130 16:39:46 -115.859315 0.000000 BFGS: 131 16:39:46 -115.859315 0.000000 BFGS: 132 16:39:47 -115.859315 0.000000 BFGS: 133 16:39:47 -115.859315 0.000000 BFGS: 134 16:39:47 -115.859315 0.000000 BFGS: 135 16:39:48 -115.859315 0.000000 Minimization converged after 135 steps. Maximum force component: 2.978759485600932e-09 eV/Angstrom Maximum stress component: 5.417400682897965e-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([[6.233732344006835, 3.8433159576910154e-18, 0.01966125202962762], [4.1415867309251764e-18, 5.012020151049953, 1.3085133275226503e-17], [0.009324462401234784, 2.095334070287135e-17, 6.216445017814962]]) forces = [[-1.03393955e-09 5.09094797e-27 1.69670361e-09] [ 1.03393955e-09 -5.09094797e-27 -1.69670361e-09] [-2.78008076e-10 6.41640064e-27 1.95413117e-09] [ 2.78008076e-10 -6.41636975e-27 -1.95413117e-09] [ 2.30373450e-09 1.78772049e-27 1.16291877e-10] [-2.30373450e-09 -1.78772049e-27 -1.16291877e-10] [-5.38818384e-10 1.05606593e-27 4.10292236e-10] [ 5.38818384e-10 -1.05609682e-27 -4.10292236e-10] [-9.95680526e-11 -7.61103668e-28 -2.07962168e-10] [ 9.95680526e-11 7.61119112e-28 2.07962168e-10] [ 5.62007716e-11 -2.38282925e-28 -8.08183529e-11] [-5.62007716e-11 2.38282925e-28 8.08183529e-11] [ 6.78782402e-10 -2.50298970e-27 -8.64839560e-10] [-6.78782402e-10 2.50298970e-27 8.64839560e-10] [-3.78091730e-10 -2.06701715e-27 -5.45424436e-10] [ 3.78091730e-10 2.06701715e-27 5.45424436e-10] [ 8.79413838e-10 2.32782253e-27 5.32678793e-10] [-8.79413838e-10 -2.32782253e-27 -5.32678793e-10] [-1.34125917e-09 -1.08502696e-26 -2.97875949e-09] [ 1.34125917e-09 1.08502696e-26 2.97875949e-09]] stress = [ 3.09428908e-11 -4.35833281e-12 5.41740068e-11 -2.05849733e-27 1.28967281e-11 -7.43330169e-28] energy per atom = -5.716955944864292 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0