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_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== 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 15:55:09 -119.502947 10.066738 BFGS: 1 15:55:09 -123.205039 9.419041 BFGS: 2 15:55:09 -127.860524 8.919419 BFGS: 3 15:55:10 -127.659678 7.462766 BFGS: 4 15:55:10 -128.383774 4.779762 BFGS: 5 15:55:10 -128.558367 7.359497 BFGS: 6 15:55:10 -128.896315 2.195753 BFGS: 7 15:55:10 -129.009552 0.869768 BFGS: 8 15:55:10 -129.104094 2.640310 BFGS: 9 15:55:10 -129.189714 1.659560 BFGS: 10 15:55:11 -129.304554 1.134157 BFGS: 11 15:55:11 -129.392174 0.828638 BFGS: 12 15:55:11 -129.460820 0.585593 BFGS: 13 15:55:12 -129.516007 0.397078 BFGS: 14 15:55:12 -129.562858 0.266774 BFGS: 15 15:55:12 -129.597685 0.232369 BFGS: 16 15:55:12 -129.622712 0.277009 BFGS: 17 15:55:13 -129.638040 0.286727 BFGS: 18 15:55:14 -129.644028 0.257153 BFGS: 19 15:55:14 -129.647198 0.205827 BFGS: 20 15:55:15 -129.652031 0.124693 BFGS: 21 15:55:16 -129.655143 0.132262 BFGS: 22 15:55:17 -129.658545 0.129378 BFGS: 23 15:55:18 -129.662130 0.132230 BFGS: 24 15:55:18 -129.666463 0.149924 BFGS: 25 15:55:19 -129.669695 0.127910 BFGS: 26 15:55:19 -129.671126 0.071922 BFGS: 27 15:55:20 -129.671550 0.028439 BFGS: 28 15:55:21 -129.671707 0.044150 BFGS: 29 15:55:22 -129.671908 0.071614 BFGS: 30 15:55:23 -129.672228 0.097788 BFGS: 31 15:55:23 -129.672652 0.103927 BFGS: 32 15:55:24 -129.672965 0.070694 BFGS: 33 15:55:24 -129.673041 0.027251 BFGS: 34 15:55:25 -129.673033 0.009958 BFGS: 35 15:55:26 -129.673029 0.004219 BFGS: 36 15:55:26 -129.673028 0.002767 BFGS: 37 15:55:27 -129.673028 0.003273 BFGS: 38 15:55:28 -129.673027 0.004981 BFGS: 39 15:55:29 -129.673025 0.006997 BFGS: 40 15:55:29 -129.673023 0.007265 BFGS: 41 15:55:30 -129.673022 0.004779 BFGS: 42 15:55:31 -129.673025 0.002320 BFGS: 43 15:55:31 -129.673030 0.001990 BFGS: 44 15:55:32 -129.673034 0.001836 BFGS: 45 15:55:33 -129.673036 0.000734 BFGS: 46 15:55:33 -129.673037 0.000119 BFGS: 47 15:55:34 -129.673037 0.000005 BFGS: 48 15:55:35 -129.673037 0.000002 BFGS: 49 15:55:36 -129.673037 0.000000 BFGS: 50 15:55:36 -129.673037 0.000000 BFGS: 51 15:55:37 -129.673037 0.000000 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