element(s): ['O'] AFLOW prototype label: A_mC4_12_i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.1332', '0.61429596', '0.89643253', '135.4539', '0.097219577', '0.15969399'] Parameter values for parameter set 1: ['4.8144', '0.81652958', '0.98066218', '141.8659', '0.18473196', '0.088770687'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.09721958 0. 0.15969399]] spacegroup = 12 cell = [[6.1332, 0, 0], [0, 3.7676, 0], [-3.9183491069823, 0, 3.8567530742597]] ========================================= Step Time Energy fmax BFGS: 0 09:38:24 -10.550628 3.465633 BFGS: 1 09:38:24 -10.346665 5.143683 BFGS: 2 09:38:24 -10.691126 0.191531 BFGS: 3 09:38:24 -10.691650 0.032399 BFGS: 4 09:38:24 -10.691694 0.032292 BFGS: 5 09:38:24 -10.695083 0.089704 BFGS: 6 09:38:24 -10.697146 0.124890 BFGS: 7 09:38:24 -10.698268 0.093187 BFGS: 8 09:38:24 -10.698521 0.027935 BFGS: 9 09:38:24 -10.698537 0.004994 BFGS: 10 09:38:24 -10.698538 0.005061 BFGS: 11 09:38:24 -10.698540 0.006645 BFGS: 12 09:38:24 -10.698546 0.014678 BFGS: 13 09:38:24 -10.698561 0.027846 BFGS: 14 09:38:24 -10.698597 0.047302 BFGS: 15 09:38:24 -10.698673 0.072962 BFGS: 16 09:38:24 -10.698792 0.094338 BFGS: 17 09:38:24 -10.698955 0.087676 BFGS: 18 09:38:24 -10.699115 0.026711 BFGS: 19 09:38:24 -10.699129 0.002144 BFGS: 20 09:38:25 -10.699129 0.002461 BFGS: 21 09:38:25 -10.699130 0.002272 BFGS: 22 09:38:25 -10.699131 0.001866 BFGS: 23 09:38:25 -10.699132 0.003268 BFGS: 24 09:38:25 -10.699137 0.005968 BFGS: 25 09:38:25 -10.699148 0.009398 BFGS: 26 09:38:25 -10.699168 0.013244 BFGS: 27 09:38:25 -10.699192 0.015301 BFGS: 28 09:38:25 -10.699210 0.009868 BFGS: 29 09:38:25 -10.699215 0.000786 BFGS: 30 09:38:25 -10.699216 0.000645 BFGS: 31 09:38:25 -10.699216 0.000632 BFGS: 32 09:38:25 -10.699216 0.000623 BFGS: 33 09:38:25 -10.699216 0.000660 BFGS: 34 09:38:25 -10.699216 0.000750 BFGS: 35 09:38:25 -10.699217 0.001108 BFGS: 36 09:38:25 -10.699218 0.001654 BFGS: 37 09:38:25 -10.699220 0.001799 BFGS: 38 09:38:25 -10.699224 0.000801 BFGS: 39 09:38:25 -10.699228 0.000971 BFGS: 40 09:38:25 -10.699229 0.001791 BFGS: 41 09:38:25 -10.699229 0.000449 BFGS: 42 09:38:25 -10.699229 0.000515 BFGS: 43 09:38:25 -10.699229 0.000315 BFGS: 44 09:38:25 -10.699229 0.000664 BFGS: 45 09:38:25 -10.699229 0.001472 BFGS: 46 09:38:25 -10.699230 0.002662 BFGS: 47 09:38:25 -10.699230 0.004380 BFGS: 48 09:38:25 -10.699231 0.006165 BFGS: 49 09:38:25 -10.699232 0.006668 BFGS: 50 09:38:25 -10.699233 0.004646 BFGS: 51 09:38:25 -10.699234 0.001867 BFGS: 52 09:38:25 -10.699234 0.000398 BFGS: 53 09:38:25 -10.699234 0.000039 BFGS: 54 09:38:25 -10.699234 0.000004 BFGS: 55 09:38:25 -10.699234 0.000008 BFGS: 56 09:38:25 -10.699234 0.000004 BFGS: 57 09:38:25 -10.699234 0.000000 Minimization converged after 57 steps. Maximum force component: 2.9308280456984665e-09 eV/Angstrom Maximum stress component: 1.6784543909852153e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[9.83105390e-02 1.12612970e-33 1.47465807e-01] [9.01689461e-01 4.50451878e-33 8.52534193e-01] [5.98310539e-01 5.00000000e-01 1.47465807e-01] [4.01689461e-01 5.00000000e-01 8.52534193e-01]] cellpar = Cell([[6.515200084469585, -6.3520794374834715e-18, -0.14506182561853706], [-3.9982318932129514e-18, 3.762484814111642, 1.2852625581117036e-17], [-4.253480554932215, 1.6772977079634623e-17, 4.138284406076906]]) forces = [[-1.11873714e-09 1.01643968e-26 2.93082805e-09] [ 1.11873714e-09 -1.01643968e-26 -2.93082805e-09] [-1.11873714e-09 1.01643968e-26 2.93082805e-09] [ 1.11873714e-09 -1.01643968e-26 -2.93082805e-09]] stress = [-1.67845439e-10 2.85536555e-11 -7.48863560e-11 -7.67474184e-29 -8.09036656e-11 -1.71735887e-28] energy per atom = -2.5876753832284813 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.18473196 0. 0.08877069]] spacegroup = 12 cell = [[4.8144, 0, 0], [0, 3.9311, 0], [-3.7136218422721, 0, 2.9154221825663]] ========================================= Step Time Energy fmax BFGS: 0 09:38:26 -9.711792 3.822120 BFGS: 1 09:38:27 -9.593351 4.750898 BFGS: 2 09:38:27 -9.898350 0.688593 BFGS: 3 09:38:27 -9.915856 0.621846 BFGS: 4 09:38:27 -9.993032 0.854022 BFGS: 5 09:38:27 -10.063890 1.187518 BFGS: 6 09:38:27 -10.131727 1.323962 BFGS: 7 09:38:27 -10.196802 1.330739 BFGS: 8 09:38:27 -10.256972 1.250356 BFGS: 9 09:38:27 -10.311680 1.116083 BFGS: 10 09:38:27 -10.360583 0.953419 BFGS: 11 09:38:27 -10.403712 0.779815 BFGS: 12 09:38:27 -10.441370 0.606753 BFGS: 13 09:38:27 -10.474016 0.441619 BFGS: 14 09:38:27 -10.502175 0.289112 BFGS: 15 09:38:27 -10.526380 0.166860 BFGS: 16 09:38:27 -10.547136 0.145772 BFGS: 17 09:38:27 -10.564907 0.155578 BFGS: 18 09:38:27 -10.580105 0.170518 BFGS: 19 09:38:27 -10.593087 0.214800 BFGS: 20 09:38:27 -10.604158 0.260457 BFGS: 21 09:38:27 -10.613573 0.288959 BFGS: 22 09:38:27 -10.621544 0.301660 BFGS: 23 09:38:27 -10.628248 0.300289 BFGS: 24 09:38:27 -10.633828 0.286903 BFGS: 25 09:38:28 -10.638407 0.263808 BFGS: 26 09:38:28 -10.642093 0.233431 BFGS: 27 09:38:28 -10.644981 0.198152 BFGS: 28 09:38:28 -10.647159 0.160105 BFGS: 29 09:38:28 -10.648711 0.120973 BFGS: 30 09:38:28 -10.649715 0.081744 BFGS: 31 09:38:28 -10.650245 0.042247 BFGS: 32 09:38:28 -10.650370 0.011575 BFGS: 33 09:38:28 -10.650377 0.011198 BFGS: 34 09:38:28 -10.650381 0.011322 BFGS: 35 09:38:28 -10.650397 0.018185 BFGS: 36 09:38:28 -10.650433 0.037931 BFGS: 37 09:38:28 -10.650527 0.068195 BFGS: 38 09:38:28 -10.650742 0.104810 BFGS: 39 09:38:28 -10.651155 0.132113 BFGS: 40 09:38:28 -10.651503 0.127532 BFGS: 41 09:38:28 -10.651769 0.104623 BFGS: 42 09:38:28 -10.651960 0.056102 BFGS: 43 09:38:28 -10.652022 0.015665 BFGS: 44 09:38:28 -10.652039 0.010987 BFGS: 45 09:38:28 -10.652048 0.011533 BFGS: 46 09:38:28 -10.652097 0.011281 BFGS: 47 09:38:28 -10.652201 0.007873 BFGS: 48 09:38:28 -10.652512 0.057183 BFGS: 49 09:38:28 -10.652797 0.293367 BFGS: 50 09:38:28 -10.653678 0.147898 BFGS: 51 09:38:28 -10.654363 0.124056 BFGS: 52 09:38:28 -10.655086 0.135979 BFGS: 53 09:38:28 -10.655849 0.165327 BFGS: 54 09:38:28 -10.656647 0.193884 BFGS: 55 09:38:28 -10.657457 0.213545 BFGS: 56 09:38:28 -10.658266 0.225146 BFGS: 57 09:38:28 -10.659067 0.232623 BFGS: 58 09:38:28 -10.659866 0.235860 BFGS: 59 09:38:28 -10.660660 0.239085 BFGS: 60 09:38:28 -10.661468 0.232845 BFGS: 61 09:38:28 -10.662239 0.254024 BFGS: 62 09:38:28 -10.663103 0.173600 BFGS: 63 09:38:28 -10.663822 0.230201 BFGS: 64 09:38:28 -10.664595 0.237078 BFGS: 65 09:38:28 -10.665394 0.242721 BFGS: 66 09:38:29 -10.666224 0.244486 BFGS: 67 09:38:29 -10.667090 0.244043 BFGS: 68 09:38:29 -10.667995 0.241461 BFGS: 69 09:38:29 -10.668943 0.237414 BFGS: 70 09:38:29 -10.669934 0.231820 BFGS: 71 09:38:29 -10.670969 0.225219 BFGS: 72 09:38:29 -10.672049 0.217068 BFGS: 73 09:38:29 -10.673173 0.208663 BFGS: 74 09:38:29 -10.674332 0.196990 BFGS: 75 09:38:29 -10.675545 0.191164 BFGS: 76 09:38:29 -10.676718 0.159329 BFGS: 77 09:38:29 -10.678126 0.224524 BFGS: 78 09:38:29 -10.679180 0.158241 BFGS: 79 09:38:29 -10.680370 0.141986 BFGS: 80 09:38:29 -10.681521 0.117003 BFGS: 81 09:38:29 -10.682684 0.105979 BFGS: 82 09:38:29 -10.683704 0.081658 BFGS: 83 09:38:29 -10.684680 0.136736 BFGS: 84 09:38:29 -10.685010 0.022424 BFGS: 85 09:38:29 -10.685354 0.159308 BFGS: 86 09:38:29 -10.685588 0.072913 BFGS: 87 09:38:29 -10.686065 0.054431 BFGS: 88 09:38:29 -10.686467 0.163011 BFGS: 89 09:38:29 -10.687054 0.243966 BFGS: 90 09:38:29 -10.687866 0.237953 BFGS: 91 09:38:29 -10.688724 0.147966 BFGS: 92 09:38:29 -10.689309 0.094977 BFGS: 93 09:38:29 -10.689813 0.089520 BFGS: 94 09:38:29 -10.690273 0.094539 BFGS: 95 09:38:29 -10.690685 0.080990 BFGS: 96 09:38:29 -10.691034 0.089832 BFGS: 97 09:38:29 -10.691324 0.048197 BFGS: 98 09:38:29 -10.691546 0.076374 BFGS: 99 09:38:29 -10.691701 0.048657 BFGS: 100 09:38:29 -10.691778 0.050674 BFGS: 101 09:38:29 -10.691795 0.024439 BFGS: 102 09:38:29 -10.691806 0.036569 BFGS: 103 09:38:29 -10.691837 0.044114 BFGS: 104 09:38:29 -10.691967 0.045479 BFGS: 105 09:38:29 -10.692130 0.020060 BFGS: 106 09:38:29 -10.692266 0.062784 BFGS: 107 09:38:29 -10.692411 0.008562 BFGS: 108 09:38:29 -10.692465 0.043551 BFGS: 109 09:38:29 -10.692482 0.018483 BFGS: 110 09:38:29 -10.692489 0.016003 BFGS: 111 09:38:29 -10.692531 0.010878 BFGS: 112 09:38:29 -10.692555 0.007700 BFGS: 113 09:38:29 -10.692576 0.021255 BFGS: 114 09:38:29 -10.692599 0.021937 BFGS: 115 09:38:29 -10.692650 0.049855 BFGS: 116 09:38:30 -10.692694 0.026397 BFGS: 117 09:38:30 -10.692889 0.062538 BFGS: 118 09:38:30 -10.693168 0.096461 BFGS: 119 09:38:30 -10.693394 0.062107 BFGS: 120 09:38:30 -10.693646 0.052043 BFGS: 121 09:38:30 -10.693924 0.094828 BFGS: 122 09:38:30 -10.694078 0.073155 BFGS: 123 09:38:30 -10.694178 0.164520 BFGS: 124 09:38:30 -10.694280 0.085891 BFGS: 125 09:38:30 -10.694397 0.063389 BFGS: 126 09:38:30 -10.694712 0.035911 BFGS: 127 09:38:30 -10.694932 0.068189 BFGS: 128 09:38:30 -10.695189 0.010889 BFGS: 129 09:38:30 -10.695305 0.078255 BFGS: 130 09:38:30 -10.695364 0.001373 BFGS: 131 09:38:30 -10.695382 0.008073 BFGS: 132 09:38:30 -10.695387 0.012226 BFGS: 133 09:38:30 -10.695391 0.011935 BFGS: 134 09:38:30 -10.695395 0.006150 BFGS: 135 09:38:30 -10.695396 0.001190 BFGS: 136 09:38:30 -10.695396 0.000740 BFGS: 137 09:38:30 -10.695396 0.000641 BFGS: 138 09:38:30 -10.695396 0.000608 BFGS: 139 09:38:30 -10.695396 0.000622 BFGS: 140 09:38:30 -10.695396 0.000719 BFGS: 141 09:38:30 -10.695397 0.001242 BFGS: 142 09:38:30 -10.695399 0.002408 BFGS: 143 09:38:30 -10.695403 0.004013 BFGS: 144 09:38:30 -10.695415 0.001986 BFGS: 145 09:38:30 -10.695428 0.030805 BFGS: 146 09:38:30 -10.695446 0.006211 BFGS: 147 09:38:30 -10.695466 0.017889 BFGS: 148 09:38:30 -10.695481 0.019657 BFGS: 149 09:38:30 -10.695486 0.005319 BFGS: 150 09:38:30 -10.695495 0.029425 BFGS: 151 09:38:30 -10.695505 0.007465 BFGS: 152 09:38:30 -10.695516 0.007803 BFGS: 153 09:38:30 -10.695518 0.033420 BFGS: 154 09:38:30 -10.695527 0.001917 BFGS: 155 09:38:30 -10.695531 0.004068 BFGS: 156 09:38:30 -10.695494 0.069465 BFGS: 157 09:38:30 -10.695535 0.002524 BFGS: 158 09:38:30 -10.695537 0.001499 BFGS: 159 09:38:30 -10.695500 0.066478 BFGS: 160 09:38:30 -10.695539 0.002204 BFGS: 161 09:38:30 -10.695541 0.001391 BFGS: 162 09:38:30 -10.695500 0.066783 BFGS: 163 09:38:30 -10.695542 0.001577 BFGS: 164 09:38:30 -10.695543 0.000908 BFGS: 165 09:38:30 -10.695500 0.067383 BFGS: 166 09:38:30 -10.695544 0.000989 BFGS: 167 09:38:30 -10.695545 0.000499 BFGS: 168 09:38:30 -10.695500 0.067035 BFGS: 169 09:38:30 -10.695546 0.000582 BFGS: 170 09:38:31 -10.695546 0.000257 BFGS: 171 09:38:31 -10.695521 0.051514 BFGS: 172 09:38:31 -10.695547 0.000238 BFGS: 173 09:38:31 -10.695548 0.000327 BFGS: 174 09:38:31 -10.695540 0.030509 BFGS: 175 09:38:31 -10.695548 0.000803 BFGS: 176 09:38:31 -10.695549 0.001701 BFGS: 177 09:38:31 -10.695549 0.012525 BFGS: 178 09:38:31 -10.695549 0.003294 BFGS: 179 09:38:31 -10.695550 0.003934 BFGS: 180 09:38:31 -10.695550 0.005855 BFGS: 181 09:38:31 -10.695550 0.004525 BFGS: 182 09:38:31 -10.695550 0.000911 BFGS: 183 09:38:31 -10.695551 0.000879 BFGS: 184 09:38:31 -10.695551 0.000171 BFGS: 185 09:38:31 -10.695551 0.000092 BFGS: 186 09:38:31 -10.695551 0.000001 BFGS: 187 09:38:31 -10.695551 0.000000 BFGS: 188 09:38:31 -10.695551 0.000000 BFGS: 189 09:38:31 -10.695551 0.000000 Minimization converged after 189 steps. Maximum force component: 3.16878620275419e-10 eV/Angstrom Maximum stress component: 6.986779677797127e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[1.00000000e+00 8.80248968e-34 8.73271994e-01] [3.48370222e-11 0.00000000e+00 1.26728006e-01] [5.00000000e-01 5.00000000e-01 8.73271994e-01] [5.00000000e-01 5.00000000e-01 1.26728006e-01]] cellpar = Cell([[5.962728397025378, -2.5761215320748972e-18, 0.7927812998090276], [-5.03125856686547e-18, 5.68863814230925, 2.285445775545473e-17], [-4.032797737850658, 9.845613800621432e-18, 2.421435736972084]]) forces = [[-3.16878620e-10 7.85412960e-28 1.94568505e-10] [ 3.16878620e-10 -7.85412960e-28 -1.94568505e-10] [-3.16878620e-10 7.85412960e-28 1.94568505e-10] [ 3.16878620e-10 -7.85412960e-28 -1.94568505e-10]] stress = [ 6.98677968e-12 2.39427722e-13 2.59558545e-12 -3.71326330e-30 -4.08213530e-12 6.01007876e-30] energy per atom = -2.586754598978329 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC4_12_i, while relaxed is A_hR2_166_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC4_12_i, while relaxed is A_oI4_71_e. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.