element(s): ['C', 'N'] AFLOW prototype label: AB_oP16_61_c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.4135', '1.1080689', '1.1273252', '0.91282667', '0.031712263', '0.95422764', '0.7646566', '0.085501238', '0.87642873'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'N'] representative atom coordinates = [[0.91282667 0.03171226 0.95422764] [0.7646566 0.08550124 0.87642873]] spacegroup = 61 cell = [[6.4135, 0, 0], [0, 7.1066, 0], [0, 0, 7.2301]] ========================================= Step Time Energy fmax BFGS: 0 15:43:13 -93.515160 16.114741 BFGS: 1 15:43:14 -98.110271 22.974369 BFGS: 2 15:43:14 -101.659978 5.281256 BFGS: 3 15:43:14 -102.080540 5.485624 BFGS: 4 15:43:14 -101.978128 9.002507 BFGS: 5 15:43:15 -102.203889 1.504894 BFGS: 6 15:43:15 -102.228674 1.309111 BFGS: 7 15:43:15 -102.238258 0.064308 BFGS: 8 15:43:15 -102.238450 0.064921 BFGS: 9 15:43:16 -102.248383 0.098744 BFGS: 10 15:43:16 -102.258210 0.162381 BFGS: 11 15:43:16 -102.267930 0.235232 BFGS: 12 15:43:17 -102.277533 0.303634 BFGS: 13 15:43:17 -102.287003 0.368624 BFGS: 14 15:43:17 -102.296325 0.430287 BFGS: 15 15:43:18 -102.305484 0.488243 BFGS: 16 15:43:18 -102.314464 0.541885 BFGS: 17 15:43:18 -102.323248 0.590500 BFGS: 18 15:43:18 -102.331820 0.633352 BFGS: 19 15:43:18 -102.340161 0.669732 BFGS: 20 15:43:18 -102.348252 0.698993 BFGS: 21 15:43:19 -102.356071 0.720563 BFGS: 22 15:43:19 -102.363593 0.733967 BFGS: 23 15:43:19 -102.370793 0.738818 BFGS: 24 15:43:19 -102.377641 0.734813 BFGS: 25 15:43:20 -102.384103 0.721724 BFGS: 26 15:43:20 -102.390145 0.699380 BFGS: 27 15:43:20 -102.395726 0.667645 BFGS: 28 15:43:21 -102.398376 0.630362 BFGS: 29 15:43:21 -102.398648 0.441430 BFGS: 30 15:43:21 -102.400030 0.318220 BFGS: 31 15:43:21 -102.396796 0.316684 BFGS: 32 15:43:21 -102.401389 0.275075 BFGS: 33 15:43:22 -102.397457 0.258606 BFGS: 34 15:43:22 -102.399920 0.115556 BFGS: 35 15:43:22 -102.400146 0.311611 BFGS: 36 15:43:22 -102.402208 0.046695 BFGS: 37 15:43:22 -102.403325 0.289959 BFGS: 38 15:43:22 -102.403181 0.040957 BFGS: 39 15:43:22 -102.403869 0.054076 BFGS: 40 15:43:22 -102.408041 0.303008 BFGS: 41 15:43:22 -102.411717 0.307982 BFGS: 42 15:43:22 -102.415243 0.307350 BFGS: 43 15:43:22 -102.418598 0.302692 BFGS: 44 15:43:22 -102.421754 0.295248 BFGS: 45 15:43:22 -102.424691 0.286035 BFGS: 46 15:43:22 -102.427399 0.275958 BFGS: 47 15:43:23 -102.429887 0.265903 BFGS: 48 15:43:23 -102.432177 0.295728 BFGS: 49 15:43:23 -102.434199 0.342200 BFGS: 50 15:43:23 -102.435456 0.363420 BFGS: 51 15:43:23 -102.436417 0.337324 BFGS: 52 15:43:23 -102.437097 0.251549 BFGS: 53 15:43:23 -102.437448 0.134648 BFGS: 54 15:43:23 -102.437659 0.052307 BFGS: 55 15:43:23 -102.437805 0.043389 BFGS: 56 15:43:23 -102.437867 0.043668 BFGS: 57 15:43:24 -102.437926 0.040811 BFGS: 58 15:43:24 -102.438050 0.046674 BFGS: 59 15:43:24 -102.438359 0.062726 BFGS: 60 15:43:24 -102.439115 0.105879 BFGS: 61 15:43:24 -102.440563 0.304850 BFGS: 62 15:43:24 -102.442523 0.496304 BFGS: 63 15:43:24 -102.446533 0.572749 BFGS: 64 15:43:24 -102.450079 0.260061 BFGS: 65 15:43:24 -102.451495 0.383986 BFGS: 66 15:43:24 -102.453073 0.349863 BFGS: 67 15:43:24 -102.454590 0.340264 BFGS: 68 15:43:24 -102.456138 0.278123 BFGS: 69 15:43:24 -102.457505 0.317025 BFGS: 70 15:43:24 -102.458914 0.102479 BFGS: 71 15:43:24 -102.459701 0.328148 BFGS: 72 15:43:24 -102.455473 0.317408 BFGS: 73 15:43:25 -102.460181 0.178187 BFGS: 74 15:43:25 -102.460287 0.165275 BFGS: 75 15:43:25 -102.460398 0.037442 BFGS: 76 15:43:25 -102.460458 0.024391 BFGS: 77 15:43:25 -102.460703 0.085894 BFGS: 78 15:43:25 -102.454649 0.173580 BFGS: 79 15:43:25 -102.460809 0.037864 BFGS: 80 15:43:25 -102.460887 0.024183 BFGS: 81 15:43:25 -102.456732 0.354834 BFGS: 82 15:43:25 -102.461135 0.046562 BFGS: 83 15:43:25 -102.461286 0.072238 BFGS: 84 15:43:26 -102.457457 0.360344 BFGS: 85 15:43:26 -102.461090 0.212486 BFGS: 86 15:43:26 -102.460455 0.027108 BFGS: 87 15:43:26 -102.460941 0.043516 BFGS: 88 15:43:26 -102.462148 0.170598 BFGS: 89 15:43:26 -102.458979 0.452574 BFGS: 90 15:43:26 -102.461968 0.278415 BFGS: 91 15:43:26 -102.461495 0.076761 BFGS: 92 15:43:26 -102.462068 0.090939 BFGS: 93 15:43:26 -102.463392 0.211325 BFGS: 94 15:43:26 -102.461369 0.493048 BFGS: 95 15:43:27 -102.463548 0.329456 BFGS: 96 15:43:27 -102.463144 0.035020 BFGS: 97 15:43:27 -102.464001 0.065421 BFGS: 98 15:43:27 -102.465416 0.217510 BFGS: 99 15:43:27 -102.466320 0.429659 BFGS: 100 15:43:27 -102.466813 0.622826 BFGS: 101 15:43:28 -102.467768 0.602833 BFGS: 102 15:43:28 -102.468926 0.381334 BFGS: 103 15:43:28 -102.470402 0.314287 BFGS: 104 15:43:28 -102.471755 0.284745 BFGS: 105 15:43:28 -102.472999 0.242189 BFGS: 106 15:43:28 -102.474045 0.227269 BFGS: 107 15:43:28 -102.475037 0.119891 BFGS: 108 15:43:28 -102.475500 0.288065 BFGS: 109 15:43:28 -102.476188 0.221624 BFGS: 110 15:43:28 -102.476761 0.113628 BFGS: 111 15:43:29 -102.477092 0.153378 BFGS: 112 15:43:29 -102.477497 0.042423 BFGS: 113 15:43:29 -102.477696 0.113943 BFGS: 114 15:43:29 -102.477931 0.034896 BFGS: 115 15:43:29 -102.477979 0.020659 BFGS: 116 15:43:29 -102.477998 0.012902 BFGS: 117 15:43:29 -102.478011 0.022883 BFGS: 118 15:43:29 -102.478042 0.016812 BFGS: 119 15:43:29 -102.478122 0.030851 BFGS: 120 15:43:29 -102.478315 0.057540 BFGS: 121 15:43:30 -102.478513 0.086714 BFGS: 122 15:43:30 -102.478750 0.102926 BFGS: 123 15:43:30 -102.479069 0.130152 BFGS: 124 15:43:30 -102.479322 0.132545 BFGS: 125 15:43:30 -102.479445 0.095103 BFGS: 126 15:43:30 -102.479542 0.036092 BFGS: 127 15:43:30 -102.479568 0.047518 BFGS: 128 15:43:30 -102.479570 0.029731 BFGS: 129 15:43:31 -102.479577 0.010154 BFGS: 130 15:43:31 -102.479577 0.011729 BFGS: 131 15:43:31 -102.479578 0.011491 BFGS: 132 15:43:31 -102.479580 0.010244 BFGS: 133 15:43:31 -102.479586 0.011790 BFGS: 134 15:43:31 -102.479604 0.015591 BFGS: 135 15:43:31 -102.479653 0.024442 BFGS: 136 15:43:31 -102.479782 0.048945 BFGS: 137 15:43:31 -102.480048 0.124494 BFGS: 138 15:43:31 -102.480493 0.069126 BFGS: 139 15:43:31 -102.480419 0.485465 BFGS: 140 15:43:31 -102.481476 0.091939 BFGS: 141 15:43:31 -102.481633 0.054390 BFGS: 142 15:43:31 -102.481678 0.113724 BFGS: 143 15:43:31 -102.481728 0.108471 BFGS: 144 15:43:31 -102.481900 0.098410 BFGS: 145 15:43:31 -102.482072 0.068869 BFGS: 146 15:43:31 -102.482233 0.167426 BFGS: 147 15:43:31 -102.482470 0.067505 BFGS: 148 15:43:32 -102.481334 0.616021 BFGS: 149 15:43:32 -102.482612 0.071797 BFGS: 150 15:43:32 -102.482668 0.035009 BFGS: 151 15:43:32 -102.482758 0.011423 BFGS: 152 15:43:32 -102.481737 0.231287 BFGS: 153 15:43:32 -102.481567 0.610071 BFGS: 154 15:43:32 -102.482804 0.051601 BFGS: 155 15:43:33 -102.482831 0.028206 BFGS: 156 15:43:33 -102.481933 0.555115 BFGS: 157 15:43:33 -102.482856 0.014181 BFGS: 158 15:43:33 -102.482877 0.001360 BFGS: 159 15:43:33 -102.481880 0.577635 BFGS: 160 15:43:33 -102.482896 0.003433 BFGS: 161 15:43:33 -102.482912 0.010009 BFGS: 162 15:43:33 -102.482081 0.531862 BFGS: 163 15:43:33 -102.482931 0.010690 BFGS: 164 15:43:33 -102.482947 0.015087 BFGS: 165 15:43:33 -102.482184 0.509491 BFGS: 166 15:43:33 -102.482965 0.014211 BFGS: 167 15:43:33 -102.482979 0.017418 BFGS: 168 15:43:33 -102.482250 0.496643 BFGS: 169 15:43:33 -102.482996 0.015882 BFGS: 170 15:43:33 -102.483009 0.018382 BFGS: 171 15:43:33 -102.482300 0.487731 BFGS: 172 15:43:33 -102.483025 0.016563 BFGS: 173 15:43:33 -102.483037 0.018587 BFGS: 174 15:43:33 -102.482409 0.460432 BFGS: 175 15:43:33 -102.483051 0.016872 BFGS: 176 15:43:34 -102.483063 0.018932 BFGS: 177 15:43:34 -102.482585 0.408236 BFGS: 178 15:43:34 -102.483077 0.017972 BFGS: 179 15:43:34 -102.483088 0.020791 BFGS: 180 15:43:34 -102.482807 0.327189 BFGS: 181 15:43:34 -102.483102 0.021667 BFGS: 182 15:43:34 -102.483113 0.026252 BFGS: 183 15:43:34 -102.483026 0.214691 BFGS: 184 15:43:34 -102.483129 0.031651 BFGS: 185 15:43:34 -102.483138 0.039050 BFGS: 186 15:43:34 -102.483138 0.116650 BFGS: 187 15:43:34 -102.483155 0.052125 BFGS: 188 15:43:34 -102.483161 0.051966 BFGS: 189 15:43:34 -102.483189 0.076684 BFGS: 190 15:43:34 -102.483209 0.038150 BFGS: 191 15:43:34 -102.483236 0.037355 BFGS: 192 15:43:35 -102.483255 0.019545 BFGS: 193 15:43:35 -102.483261 0.056162 BFGS: 194 15:43:35 -102.483280 0.012975 BFGS: 195 15:43:35 -102.483276 0.063208 BFGS: 196 15:43:35 -102.483285 0.004479 BFGS: 197 15:43:35 -102.483287 0.001942 BFGS: 198 15:43:35 -102.483281 0.055926 BFGS: 199 15:43:35 -102.483289 0.002683 BFGS: 200 15:43:35 -102.483290 0.004538 BFGS: 201 15:43:35 -102.483291 0.022989 BFGS: 202 15:43:35 -102.483292 0.005835 BFGS: 203 15:43:35 -102.483293 0.005161 BFGS: 204 15:43:35 -102.483293 0.005248 BFGS: 205 15:43:35 -102.483294 0.001537 BFGS: 206 15:43:35 -102.483294 0.000546 BFGS: 207 15:43:35 -102.483294 0.000129 BFGS: 208 15:43:35 -102.483294 0.000486 BFGS: 209 15:43:35 -102.483294 0.001139 BFGS: 210 15:43:36 -102.483294 0.001558 BFGS: 211 15:43:36 -102.483294 0.001735 BFGS: 212 15:43:36 -102.483294 0.001087 BFGS: 213 15:43:36 -102.483293 0.000323 BFGS: 214 15:43:36 -102.483293 0.000115 BFGS: 215 15:43:36 -102.483293 0.000079 BFGS: 216 15:43:36 -102.483293 0.000073 BFGS: 217 15:43:36 -102.483293 0.000048 BFGS: 218 15:43:36 -102.483294 0.000104 BFGS: 219 15:43:36 -102.483294 0.000211 BFGS: 220 15:43:36 -102.483294 0.000377 BFGS: 221 15:43:36 -102.483294 0.000605 BFGS: 222 15:43:36 -102.483294 0.000817 BFGS: 223 15:43:36 -102.483294 0.000775 BFGS: 224 15:43:36 -102.483293 0.000443 BFGS: 225 15:43:36 -102.483293 0.000147 BFGS: 226 15:43:36 -102.483293 0.000037 BFGS: 227 15:43:37 -102.483293 0.000013 BFGS: 228 15:43:37 -102.483293 0.000004 BFGS: 229 15:43:37 -102.483293 0.000000 BFGS: 230 15:43:37 -102.483293 0.000000 BFGS: 231 15:43:37 -102.483293 0.000000 BFGS: 232 15:43:37 -102.483293 0.000000 Minimization converged after 232 steps. Maximum force component: 1.7446122011033755e-09 eV/Angstrom Maximum stress component: 6.188096211376646e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[8.93483409e-01 5.22049128e-02 1.00000000e+00] [6.06516591e-01 9.47795087e-01 5.00000000e-01] [1.06516591e-01 5.52204913e-01 5.00000000e-01] [3.93483409e-01 4.47795087e-01 4.03165369e-11] [1.06516591e-01 9.47795087e-01 4.03165394e-11] [3.93483409e-01 5.22049128e-02 5.00000000e-01] [8.93483409e-01 4.47795087e-01 5.00000000e-01] [6.06516591e-01 5.52204913e-01 1.00000000e+00] [7.33851301e-01 1.30220768e-01 1.00000000e+00] [7.66148699e-01 8.69779232e-01 5.00000000e-01] [2.66148699e-01 6.30220768e-01 5.00000000e-01] [2.33851301e-01 3.69779232e-01 1.03411285e-10] [2.66148699e-01 8.69779232e-01 1.03411284e-10] [2.33851301e-01 1.30220768e-01 5.00000000e-01] [7.33851301e-01 3.69779232e-01 5.00000000e-01] [7.66148699e-01 6.30220768e-01 1.00000000e+00]] cellpar = Cell([[5.882865129405215, -5.411329102321312e-35, 0.0], [5.441709871132331e-36, 7.381320678103851, 0.0], [0.0, 0.0, 5.728756311840173]]) forces = [[ 1.34079775e-09 -7.97818948e-10 -2.40801933e-10] [-1.34079775e-09 7.97818948e-10 -2.40801933e-10] [-1.34079775e-09 -7.97818948e-10 2.40801933e-10] [ 1.34079775e-09 7.97818948e-10 2.40801933e-10] [-1.34079775e-09 7.97818948e-10 2.40801933e-10] [ 1.34079775e-09 -7.97818948e-10 2.40801933e-10] [ 1.34079775e-09 7.97818948e-10 -2.40801933e-10] [-1.34079775e-09 -7.97818948e-10 -2.40801933e-10] [-1.74461220e-09 1.06370722e-09 9.97550272e-11] [ 1.74461220e-09 -1.06370722e-09 9.97550272e-11] [ 1.74461220e-09 1.06370722e-09 -9.97550272e-11] [-1.74461220e-09 -1.06370722e-09 -9.97550272e-11] [ 1.74461220e-09 -1.06370722e-09 -9.97550272e-11] [-1.74461220e-09 1.06370722e-09 -9.97550272e-11] [-1.74461220e-09 -1.06370722e-09 9.97550272e-11] [ 1.74461220e-09 1.06370722e-09 9.97550272e-11]] stress = [-6.18809621e-11 -2.31990720e-11 -6.08078230e-14 0.00000000e+00 0.00000000e+00 -5.81336306e-31] energy per atom = -6.301473689108645 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_oP16_61_c_c, while relaxed is AB_oC16_64_f_f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.