element(s): ['C', 'O'] AFLOW prototype label: AB2_oP24_19_2a_4a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', '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: ['3.9925', '1.7008641', '1.7889793', '0.50569647', '0.81728322', '0.41739587', '0.55850285', '0.69200965', '0.085166902', '0.82945764', '0.50568715', '0.58338846', '0.67811818', '0.77858844', '0.25137073', '0.25761526', '0.67061924', '0.44218739', '0.71709881', '0.78938876', '0.9352991'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.50569647 0.81728322 0.41739587] [0.55850285 0.69200965 0.0851669 ] [0.82945764 0.50568715 0.58338846] [0.67811818 0.77858844 0.25137073] [0.25761526 0.67061924 0.44218739] [0.71709881 0.78938876 0.9352991 ]] spacegroup = 19 cell = [[3.9925, 0, 0], [0, 6.7907, 0], [0, 0, 7.1425]] ========================================= Step Time Energy fmax BFGS: 0 13:38:22 -125.227694 21.6672 BFGS: 1 13:38:23 -131.652043 6.8001 BFGS: 2 13:38:23 -132.687765 8.8465 BFGS: 3 13:38:23 -132.506082 9.5335 BFGS: 4 13:38:23 -133.296041 5.3235 BFGS: 5 13:38:23 -133.405401 4.7716 BFGS: 6 13:38:23 -133.962995 1.5175 BFGS: 7 13:38:23 -134.103283 1.1539 BFGS: 8 13:38:23 -134.188039 1.5044 BFGS: 9 13:38:23 -134.268769 0.6574 BFGS: 10 13:38:23 -134.310251 0.6205 BFGS: 11 13:38:23 -134.332354 0.4761 BFGS: 12 13:38:24 -134.360332 0.3977 BFGS: 13 13:38:24 -134.391354 0.3750 BFGS: 14 13:38:24 -134.420797 0.3375 BFGS: 15 13:38:24 -134.446481 0.3174 BFGS: 16 13:38:24 -134.471287 0.2450 BFGS: 17 13:38:24 -134.481582 0.1698 BFGS: 18 13:38:24 -134.490623 0.2264 BFGS: 19 13:38:24 -134.499140 0.2999 BFGS: 20 13:38:24 -134.508944 0.2858 BFGS: 21 13:38:24 -134.515570 0.1615 BFGS: 22 13:38:24 -134.518585 0.0702 BFGS: 23 13:38:25 -134.519927 0.0770 BFGS: 24 13:38:25 -134.520870 0.0904 BFGS: 25 13:38:25 -134.521651 0.0703 BFGS: 26 13:38:25 -134.522021 0.0318 BFGS: 27 13:38:25 -134.522144 0.0267 BFGS: 28 13:38:25 -134.522218 0.0257 BFGS: 29 13:38:25 -134.522314 0.0268 BFGS: 30 13:38:25 -134.522428 0.0310 BFGS: 31 13:38:25 -134.522561 0.0301 BFGS: 32 13:38:25 -134.522721 0.0288 BFGS: 33 13:38:26 -134.522920 0.0294 BFGS: 34 13:38:26 -134.523102 0.0270 BFGS: 35 13:38:27 -134.523188 0.0122 BFGS: 36 13:38:27 -134.523204 0.0030 BFGS: 37 13:38:27 -134.523204 0.0011 BFGS: 38 13:38:27 -134.523203 0.0009 BFGS: 39 13:38:28 -134.523203 0.0009 BFGS: 40 13:38:28 -134.523201 0.0013 BFGS: 41 13:38:28 -134.523201 0.0021 BFGS: 42 13:38:28 -134.523203 0.0026 BFGS: 43 13:38:28 -134.523205 0.0021 BFGS: 44 13:38:29 -134.523206 0.0009 BFGS: 45 13:38:29 -134.523206 0.0002 BFGS: 46 13:38:29 -134.523206 0.0001 BFGS: 47 13:38:30 -134.523206 0.0001 BFGS: 48 13:38:30 -134.523206 0.0001 BFGS: 49 13:38:30 -134.523206 0.0001 BFGS: 50 13:38:30 -134.523206 0.0001 BFGS: 51 13:38:30 -134.523206 0.0001 BFGS: 52 13:38:30 -134.523206 0.0002 BFGS: 53 13:38:30 -134.523206 0.0001 BFGS: 54 13:38:30 -134.523206 0.0000 BFGS: 55 13:38:31 -134.523206 0.0000 BFGS: 56 13:38:31 -134.523206 0.0000 BFGS: 57 13:38:31 -134.523206 0.0000 BFGS: 58 13:38:31 -134.523206 0.0000 BFGS: 59 13:38:32 -134.523206 0.0000 BFGS: 60 13:38:32 -134.523206 0.0000 BFGS: 61 13:38:32 -134.523206 0.0000 Minimization converged after 61 steps. Maximum force component: 9.086931276903997e-09 eV/Angstrom Maximum stress component: 4.812622254829195e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.50266833 0.82326722 0.4153281 ] [0.99733167 0.17673278 0.9153281 ] [0.49733167 0.32326722 0.0846719 ] [0.00266833 0.67673278 0.5846719 ] [0.55324032 0.69873694 0.08416204] [0.94675968 0.30126306 0.58416204] [0.44675968 0.19873694 0.41583796] [0.05324032 0.80126306 0.91583796] [0.82261928 0.49664183 0.58869601] [0.67738072 0.50335817 0.08869601] [0.17738072 0.99664183 0.91130399] [0.32261928 0.00335817 0.41130399] [0.673288 0.79698685 0.24503134] [0.826712 0.20301315 0.74503134] [0.326712 0.29698685 0.25496866] [0.173288 0.70301315 0.75496866] [0.25809148 0.67122625 0.44340974] [0.24190852 0.32877375 0.94340974] [0.74190852 0.17122625 0.05659026] [0.75809148 0.82877375 0.55659026] [0.69804652 0.79519839 0.92633425] [0.80195348 0.20480161 0.42633425] [0.30195348 0.29519839 0.57366575] [0.19804652 0.70480161 0.07366575]] cellpar = Cell([3.987136403377167, 6.910586326172515, 7.334502474889816]) forces = [[ 1.58504067e-09 -3.09675380e-09 -2.71974973e-10] [-1.58504067e-09 3.09675380e-09 -2.71974973e-10] [-1.58504067e-09 -3.09675380e-09 2.71974973e-10] [ 1.58504067e-09 3.09675380e-09 2.71974973e-10] [-1.83563860e-10 4.14163494e-09 -2.28015560e-09] [ 1.83563860e-10 -4.14163494e-09 -2.28015560e-09] [ 1.83563860e-10 4.14163494e-09 2.28015560e-09] [-1.83563860e-10 -4.14163494e-09 2.28015560e-09] [-9.08693128e-09 1.85426045e-09 1.35778472e-09] [ 9.08693128e-09 -1.85426045e-09 1.35778472e-09] [ 9.08693128e-09 1.85426045e-09 -1.35778472e-09] [-9.08693128e-09 -1.85426045e-09 -1.35778472e-09] [ 5.88665190e-09 1.77786970e-09 -6.39190086e-11] [-5.88665190e-09 -1.77786970e-09 -6.39190086e-11] [-5.88665190e-09 1.77786970e-09 6.39190086e-11] [ 5.88665190e-09 -1.77786970e-09 6.39190086e-11] [ 3.10540777e-10 -5.86623155e-09 -5.20363676e-09] [-3.10540777e-10 5.86623155e-09 -5.20363676e-09] [-3.10540777e-10 -5.86623155e-09 5.20363676e-09] [ 3.10540777e-10 5.86623155e-09 5.20363676e-09] [-6.48277433e-09 4.26832121e-09 -6.09792728e-09] [ 6.48277433e-09 -4.26832121e-09 -6.09792728e-09] [ 6.48277433e-09 4.26832121e-09 6.09792728e-09] [-6.48277433e-09 -4.26832121e-09 6.09792728e-09]] stress = [-4.71090173e-10 -4.81262225e-10 -4.22096049e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -5.512747743108414 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0