element(s): ['C', 'H', 'N'] AFLOW prototype label: A2BC3_oC24_36_b_a_ab Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.6812', '0.58813727', '0.5279774', '0.60470909', '0.79582739', '0.71851742', '0.5747238', '0.32882664', '0.6598455', '0.0020244099', '0.30071484', '0.63413989', '0.64469999'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'N', 'N'] representative atom coordinates = [[0.82882664 0.1598455 0.00202441] [0. 0.60470909 0.79582739] [0. 0.71851742 0.5747238 ] [0.80071484 0.13413989 0.64469999]] spacegroup = 36 cell = [[7.6812, 0, 0], [0, 4.5176, 0], [0, 0, 4.0555]] ========================================= Step Time Energy fmax BFGS: 0 16:03:29 -119.502947 10.0667 BFGS: 1 16:03:29 -123.205039 9.4190 BFGS: 2 16:03:30 -127.860524 8.9194 BFGS: 3 16:03:31 -127.659678 7.4628 BFGS: 4 16:03:31 -128.383774 4.7798 BFGS: 5 16:03:31 -128.558367 7.3595 BFGS: 6 16:03:32 -128.896315 2.1958 BFGS: 7 16:03:32 -129.009552 0.8698 BFGS: 8 16:03:33 -129.104094 2.6403 BFGS: 9 16:03:33 -129.189714 1.6596 BFGS: 10 16:03:33 -129.304554 1.1342 BFGS: 11 16:03:34 -129.392174 0.8286 BFGS: 12 16:03:35 -129.460820 0.5856 BFGS: 13 16:03:35 -129.516007 0.3971 BFGS: 14 16:03:36 -129.562858 0.2668 BFGS: 15 16:03:36 -129.597685 0.2324 BFGS: 16 16:03:37 -129.622712 0.2770 BFGS: 17 16:03:37 -129.638040 0.2867 BFGS: 18 16:03:38 -129.644028 0.2572 BFGS: 19 16:03:38 -129.647198 0.2058 BFGS: 20 16:03:39 -129.652031 0.1247 BFGS: 21 16:03:39 -129.655143 0.1323 BFGS: 22 16:03:39 -129.658545 0.1294 BFGS: 23 16:03:40 -129.662130 0.1322 BFGS: 24 16:03:40 -129.666463 0.1499 BFGS: 25 16:03:40 -129.669695 0.1279 BFGS: 26 16:03:41 -129.671126 0.0719 BFGS: 27 16:03:41 -129.671550 0.0284 BFGS: 28 16:03:42 -129.671707 0.0442 BFGS: 29 16:03:42 -129.671908 0.0716 BFGS: 30 16:03:43 -129.672228 0.0978 BFGS: 31 16:03:43 -129.672652 0.1039 BFGS: 32 16:03:43 -129.672965 0.0707 BFGS: 33 16:03:44 -129.673041 0.0273 BFGS: 34 16:03:44 -129.673033 0.0100 BFGS: 35 16:03:44 -129.673029 0.0042 BFGS: 36 16:03:45 -129.673028 0.0028 BFGS: 37 16:03:45 -129.673028 0.0033 BFGS: 38 16:03:45 -129.673027 0.0050 BFGS: 39 16:03:46 -129.673025 0.0070 BFGS: 40 16:03:46 -129.673023 0.0073 BFGS: 41 16:03:46 -129.673022 0.0048 BFGS: 42 16:03:47 -129.673025 0.0023 BFGS: 43 16:03:47 -129.673030 0.0020 BFGS: 44 16:03:47 -129.673034 0.0018 BFGS: 45 16:03:48 -129.673036 0.0007 BFGS: 46 16:03:48 -129.673037 0.0001 BFGS: 47 16:03:49 -129.673037 0.0000 BFGS: 48 16:03:49 -129.673037 0.0000 BFGS: 49 16:03:50 -129.673037 0.0000 BFGS: 50 16:03:50 -129.673037 0.0000 BFGS: 51 16:03:51 -129.673037 0.0000 Minimization converged after 51 steps. Maximum force component: 6.600405090676837e-09 eV/Angstrom Maximum stress component: 9.18129194040239e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[8.26901156e-01 1.57442012e-01 9.94835478e-01] [1.73098844e-01 8.42557988e-01 4.94835478e-01] [8.26901156e-01 8.42557988e-01 4.94835478e-01] [1.73098844e-01 1.57442012e-01 9.94835478e-01] [3.26901156e-01 6.57442012e-01 9.94835478e-01] [6.73098844e-01 3.42557988e-01 4.94835478e-01] [3.26901156e-01 3.42557988e-01 4.94835478e-01] [6.73098844e-01 6.57442012e-01 9.94835478e-01] [0.00000000e+00 6.71525002e-01 8.16628087e-01] [2.80237853e-35 3.28474998e-01 3.16628087e-01] [5.00000000e-01 1.71525002e-01 8.16628087e-01] [5.00000000e-01 8.28474998e-01 3.16628087e-01] [0.00000000e+00 7.15369562e-01 5.75086592e-01] [1.50463279e-36 2.84630438e-01 7.50865923e-02] [5.00000000e-01 2.15369562e-01 5.75086592e-01] [5.00000000e-01 7.84630438e-01 7.50865923e-02] [8.04866482e-01 1.39790509e-01 6.41307178e-01] [1.95133518e-01 8.60209491e-01 1.41307178e-01] [8.04866482e-01 8.60209491e-01 1.41307178e-01] [1.95133518e-01 1.39790509e-01 6.41307178e-01] [3.04866482e-01 6.39790509e-01 6.41307178e-01] [6.95133518e-01 3.60209491e-01 1.41307178e-01] [3.04866482e-01 3.60209491e-01 1.41307178e-01] [6.95133518e-01 6.39790509e-01 6.41307178e-01]] cellpar = Cell([7.695222088697932, 4.539150893133882, 4.185066721261623]) forces = [[ 5.07238661e-09 -2.92971663e-09 -1.14918760e-09] [-5.07238661e-09 2.92971663e-09 -1.14918760e-09] [ 5.07238661e-09 2.92971663e-09 -1.14918760e-09] [-5.07238661e-09 -2.92971663e-09 -1.14918760e-09] [ 5.07238661e-09 -2.92971663e-09 -1.14918760e-09] [-5.07238661e-09 2.92971663e-09 -1.14918760e-09] [ 5.07238661e-09 2.92971663e-09 -1.14918760e-09] [-5.07238661e-09 -2.92971663e-09 -1.14918760e-09] [ 0.00000000e+00 -2.14459835e-09 5.51054159e-09] [ 0.00000000e+00 2.14459835e-09 5.51054159e-09] [ 0.00000000e+00 -2.14459835e-09 5.51054159e-09] [ 0.00000000e+00 2.14459835e-09 5.51054159e-09] [ 0.00000000e+00 -6.60040509e-09 4.70782048e-10] [ 0.00000000e+00 6.60040509e-09 4.70782048e-10] [ 0.00000000e+00 -6.60040509e-09 4.70782048e-10] [ 0.00000000e+00 6.60040509e-09 4.70782048e-10] [-8.47948335e-11 3.49180019e-09 -1.84147112e-09] [ 8.47948335e-11 -3.49180019e-09 -1.84147112e-09] [-8.47948335e-11 -3.49180019e-09 -1.84147112e-09] [ 8.47948335e-11 3.49180019e-09 -1.84147112e-09] [-8.47948335e-11 3.49180019e-09 -1.84147112e-09] [ 8.47948335e-11 -3.49180019e-09 -1.84147112e-09] [-8.47948335e-11 -3.49180019e-09 -1.84147112e-09] [ 8.47948335e-11 3.49180019e-09 -1.84147112e-09]] stress = [-6.20583333e-10 -7.23808471e-10 -9.18129194e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -5.316459628082941 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0