element(s): ['C', 'N'] AFLOW prototype label: A3B4_hP28_159_2c_ab2c Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5108', '0.72852798', '0.9933131', '0.12877653', '0.08114101', '0.56397297', '0.2041949', '0.25486349', '0.089090371', '0.99287853', '0.95023163', '0.60346895', '0.97317864', '0.31961226', '0.0048696598', '0.24525051'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'N', 'N', 'N', 'N'] representative atom coordinates = [[0.08114101 0.56397297 0.2041949 ] [0.25486349 0.08909037 0.99287853] [0. 0. 0.9933131 ] [0.33333333 0.66666667 0.12877653] [0.95023163 0.60346895 0.97317864] [0.31961226 0.00486966 0.24525051]] spacegroup = 159 cell = [[6.5108, 0, 0], [-3.2554, 5.6385181989597, 0], [0, 0, 4.7433]] ========================================= Step Time Energy fmax BFGS: 0 12:15:05 -146.811198 10.402235 BFGS: 1 12:15:06 -150.021956 10.169740 BFGS: 2 12:15:06 -152.532598 10.279032 BFGS: 3 12:15:07 -155.463261 12.226583 BFGS: 4 12:15:08 -157.716711 11.551866 BFGS: 5 12:15:09 -160.085855 10.349165 BFGS: 6 12:15:10 -162.187860 6.847743 BFGS: 7 12:15:10 -163.041143 4.691864 BFGS: 8 12:15:11 -163.536008 3.960936 BFGS: 9 12:15:12 -163.826737 3.714405 BFGS: 10 12:15:13 -164.052339 3.942207 BFGS: 11 12:15:13 -164.319529 3.164574 BFGS: 12 12:15:14 -164.434140 2.541975 BFGS: 13 12:15:15 -164.476101 2.499757 BFGS: 14 12:15:16 -164.524438 2.055296 BFGS: 15 12:15:16 -164.604795 2.067193 BFGS: 16 12:15:17 -164.656218 1.538062 BFGS: 17 12:15:18 -164.687119 1.028572 BFGS: 18 12:15:19 -164.709862 0.811147 BFGS: 19 12:15:20 -164.743238 0.468208 BFGS: 20 12:15:21 -164.762464 0.308249 BFGS: 21 12:15:22 -164.772038 0.189119 BFGS: 22 12:15:23 -164.774984 0.134481 BFGS: 23 12:15:23 -164.775739 0.119438 BFGS: 24 12:15:24 -164.776151 0.111164 BFGS: 25 12:15:25 -164.776536 0.103029 BFGS: 26 12:15:27 -164.776876 0.103615 BFGS: 27 12:15:28 -164.777161 0.079769 BFGS: 28 12:15:29 -164.777352 0.049862 BFGS: 29 12:15:30 -164.777460 0.032300 BFGS: 30 12:15:31 -164.777534 0.051707 BFGS: 31 12:15:32 -164.777602 0.069733 BFGS: 32 12:15:33 -164.777655 0.077161 BFGS: 33 12:15:34 -164.777679 0.079313 BFGS: 34 12:15:35 -164.777686 0.084537 BFGS: 35 12:15:36 -164.777687 0.094539 BFGS: 36 12:15:37 -164.777686 0.104533 BFGS: 37 12:15:38 -164.777684 0.116218 BFGS: 38 12:15:39 -164.777684 0.122404 BFGS: 39 12:15:40 -164.777682 0.133951 BFGS: 40 12:15:41 -164.777682 0.136028 BFGS: 41 12:15:42 -164.777681 0.138807 BFGS: 42 12:15:43 -164.777681 0.138325 BFGS: 43 12:15:44 -164.777681 0.135935 BFGS: 44 12:15:45 -164.777682 0.131630 BFGS: 45 12:15:46 -164.777686 0.122710 BFGS: 46 12:15:47 -164.777701 0.106098 BFGS: 47 12:15:48 -164.777741 0.075731 BFGS: 48 12:15:49 -164.777822 0.038978 BFGS: 49 12:15:50 -164.777930 0.027919 BFGS: 50 12:15:51 -164.778003 0.026471 BFGS: 51 12:15:52 -164.778023 0.007802 BFGS: 52 12:15:53 -164.778026 0.000731 BFGS: 53 12:15:54 -164.778026 0.000011 BFGS: 54 12:15:54 -164.778026 0.000005 BFGS: 55 12:15:55 -164.778026 0.000001 BFGS: 56 12:15:56 -164.778026 0.000000 BFGS: 57 12:15:57 -164.778026 0.000000 BFGS: 58 12:15:58 -164.778026 0.000000 BFGS: 59 12:15:59 -164.778026 0.000000 BFGS: 60 12:16:00 -164.778026 0.000000 BFGS: 61 12:16:00 -164.778026 0.000000 BFGS: 62 12:16:01 -164.778026 0.000000 BFGS: 63 12:16:02 -164.778026 0.000000 BFGS: 64 12:16:03 -164.778026 0.000000 BFGS: 65 12:16:04 -164.778026 0.000000 BFGS: 66 12:16:05 -164.778026 0.000000 BFGS: 67 12:16:06 -164.778026 0.000000 BFGS: 68 12:16:07 -164.778026 0.000000 BFGS: 69 12:16:08 -164.778026 0.000000 BFGS: 70 12:16:09 -164.778026 0.000000 BFGS: 71 12:16:10 -164.778026 0.000000 BFGS: 72 12:16:11 -164.778026 0.000000 BFGS: 73 12:16:12 -164.778026 0.000000 BFGS: 74 12:16:13 -164.778026 0.000000 BFGS: 75 12:16:14 -164.778026 0.000000 BFGS: 76 12:16:15 -164.778026 0.000000 BFGS: 77 12:16:16 -164.778026 0.000000 BFGS: 78 12:16:16 -164.778026 0.000000 BFGS: 79 12:16:17 -164.778026 0.000000 BFGS: 80 12:16:18 -164.778026 0.000000 BFGS: 81 12:16:19 -164.778026 0.000000 BFGS: 82 12:16:20 -164.778026 0.000000 BFGS: 83 12:16:21 -164.778026 0.000000 BFGS: 84 12:16:22 -164.778026 0.000000 BFGS: 85 12:16:23 -164.778026 0.000000 BFGS: 86 12:16:24 -164.778026 0.000000 BFGS: 87 12:16:25 -164.778026 0.000000 BFGS: 88 12:16:26 -164.778026 0.000000 BFGS: 89 12:16:27 -164.778026 0.000000 Minimization converged after 89 steps. Maximum force component: 6.10431164703164e-09 eV/Angstrom Maximum stress component: 1.4827516489109996e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[7.86195965e-02 5.64238926e-01 2.01763639e-01] [4.35761074e-01 5.14380670e-01 2.01763639e-01] [4.85619330e-01 9.21380403e-01 2.01763639e-01] [5.64238926e-01 7.86195965e-02 7.01763639e-01] [5.14380670e-01 4.35761074e-01 7.01763639e-01] [9.21380403e-01 4.85619330e-01 7.01763639e-01] [2.53624404e-01 8.73194307e-02 9.91280492e-01] [9.12680569e-01 1.66304973e-01 9.91280492e-01] [8.33695027e-01 7.46375596e-01 9.91280492e-01] [8.73194307e-02 2.53624404e-01 4.91280492e-01] [1.66304973e-01 9.12680569e-01 4.91280492e-01] [7.46375596e-01 8.33695027e-01 4.91280492e-01] [3.93799571e-17 7.87599143e-17 3.37585947e-04] [3.93799571e-17 7.87599143e-17 5.00337586e-01] [3.33333333e-01 6.66666667e-01 1.44389602e-01] [6.66666667e-01 3.33333333e-01 6.44389602e-01] [9.56014416e-01 6.10376336e-01 9.68765061e-01] [3.89623664e-01 3.45638081e-01 9.68765061e-01] [6.54361919e-01 4.39855836e-02 9.68765061e-01] [6.10376336e-01 9.56014416e-01 4.68765061e-01] [3.45638081e-01 3.89623664e-01 4.68765061e-01] [4.39855836e-02 6.54361919e-01 4.68765061e-01] [3.25966925e-01 1.38362897e-02 2.46147536e-01] [9.86163710e-01 3.12130635e-01 2.46147536e-01] [6.87869365e-01 6.74033075e-01 2.46147536e-01] [1.38362897e-02 3.25966925e-01 7.46147536e-01] [3.12130635e-01 9.86163710e-01 7.46147536e-01] [6.74033075e-01 6.87869365e-01 7.46147536e-01]] cellpar = Cell([[6.656091156384579, -2.9084311528498617e-18, -8.152231789300708e-39], [-3.3280455781922895, 5.764344031333987, -3.1166638576447627e-35], [-6.069035254389533e-39, 1.6129682082128673e-36, 4.813672922230029]]) forces = [[ 4.05618439e-09 4.70681280e-09 -9.44157276e-10] [-6.10431165e-09 1.15935232e-09 -9.44157276e-10] [ 2.04812726e-09 -5.86616512e-09 -9.44157276e-10] [ 2.04812726e-09 5.86616512e-09 -9.44157276e-10] [ 4.05618439e-09 -4.70681280e-09 -9.44157276e-10] [-6.10431165e-09 -1.15935232e-09 -9.44157276e-10] [-4.89340420e-09 7.55648241e-10 4.48830702e-09] [ 1.79229153e-09 -4.61563647e-09 4.48830702e-09] [ 3.10111267e-09 3.85998823e-09 4.48830702e-09] [ 3.10111267e-09 -3.85998823e-09 4.48830702e-09] [-4.89340420e-09 -7.55648241e-10 4.48830702e-09] [ 1.79229153e-09 4.61563647e-09 4.48830702e-09] [ 1.23501556e-48 -3.28230230e-46 -9.79556177e-10] [ 1.23501556e-48 -3.28230230e-46 -9.79556177e-10] [-2.55757068e-48 6.79725858e-46 2.02854461e-09] [-2.55757068e-48 6.79725858e-46 2.02854461e-09] [-8.56763471e-10 -3.27655721e-10 1.50579809e-10] [ 7.12139914e-10 -5.78151070e-10 1.50579809e-10] [ 1.44623557e-10 9.05806792e-10 1.50579809e-10] [ 1.44623557e-10 -9.05806792e-10 1.50579809e-10] [-8.56763471e-10 3.27655721e-10 1.50579809e-10] [ 7.12139914e-10 5.78151070e-10 1.50579809e-10] [-4.83153952e-10 3.67656531e-09 -4.04439092e-09] [-2.94242198e-09 -2.25670625e-09 -4.04439092e-09] [ 3.42557593e-09 -1.41985906e-09 -4.04439092e-09] [ 3.42557593e-09 1.41985906e-09 -4.04439092e-09] [-4.83153952e-10 -3.67656531e-09 -4.04439092e-09] [-2.94242198e-09 2.25670625e-09 -4.04439092e-09]] stress = [ 1.11326295e-12 1.11326295e-12 -1.48275165e-10 -1.30303298e-32 2.26983572e-46 -3.34882238e-29] energy per atom = -5.781077243292804 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0