element(s): ['N', 'O'] AFLOW prototype label: AB2_mP12_14_e_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.1702', '0.79013646', '1.1027195', '118.0594', '0.84074191', '0.99737673', '0.97999436', '0.72168077', '0.80976473', '0.86474368', '0.79935321', '0.18189153', '0.075242071'] Parameter values for parameter set 1: ['7.1001', '0.70591963', '0.96874692', '128.6149', '0.14623711', '0.99733928', '0.15927647', '0.16074547', '0.81527737', '0.28245846', '0.27851442', '0.17611624', '0.19687085'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'O', 'O'] representative atom coordinates = [[0.88075319 0.99737673 0.86074755] [0.99219341 0.80976473 0.85693709] [0.64886907 0.18189153 0.72411114]] spacegroup = 14 cell = [[6.6985, 0, 0], [0, 4.8753, 0], [-9.4340156494458, 0, 5.5307217626647]] ========================================= Step Time Energy fmax BFGS: 0 15:26:53 -37.797050 46.007651 BFGS: 1 15:26:53 -39.452438 3.745941 BFGS: 2 15:26:53 -40.488666 4.139166 BFGS: 3 15:26:53 -41.350494 5.331954 BFGS: 4 15:26:53 -42.576420 2.875104 BFGS: 5 15:26:53 -42.967203 3.287536 BFGS: 6 15:26:53 -42.668841 7.438114 BFGS: 7 15:26:53 -43.041430 1.879372 BFGS: 8 15:26:53 -42.975821 3.087269 BFGS: 9 15:26:53 -43.070388 0.828290 BFGS: 10 15:26:53 -43.078384 0.473140 BFGS: 11 15:26:53 -43.085555 0.146720 BFGS: 12 15:26:53 -43.085814 0.039350 BFGS: 13 15:26:53 -43.085971 0.056532 BFGS: 14 15:26:53 -43.086497 0.198096 BFGS: 15 15:26:53 -43.087673 0.385056 BFGS: 16 15:26:53 -43.090540 0.636120 BFGS: 17 15:26:53 -43.094881 0.780480 BFGS: 18 15:26:53 -43.099356 0.778145 BFGS: 19 15:26:53 -43.103702 0.676681 BFGS: 20 15:26:53 -43.107548 0.499183 BFGS: 21 15:26:53 -43.110549 0.256424 BFGS: 22 15:26:53 -43.112326 0.099314 BFGS: 23 15:26:54 -43.112715 0.122410 BFGS: 24 15:26:54 -43.113021 0.113920 BFGS: 25 15:26:54 -43.113184 0.048217 BFGS: 26 15:26:54 -43.113261 0.019856 BFGS: 27 15:26:54 -43.113328 0.035196 BFGS: 28 15:26:54 -43.113370 0.032413 BFGS: 29 15:26:54 -43.113392 0.017374 BFGS: 30 15:26:54 -43.113410 0.010946 BFGS: 31 15:26:54 -43.113449 0.031765 BFGS: 32 15:26:54 -43.113540 0.069525 BFGS: 33 15:26:54 -43.113749 0.118497 BFGS: 34 15:26:54 -43.114152 0.160923 BFGS: 35 15:26:54 -43.114734 0.156402 BFGS: 36 15:26:54 -43.115205 0.082638 BFGS: 37 15:26:54 -43.115317 0.010993 BFGS: 38 15:26:54 -43.115328 0.007493 BFGS: 39 15:26:54 -43.115331 0.007899 BFGS: 40 15:26:54 -43.115334 0.004321 BFGS: 41 15:26:54 -43.115337 0.006375 BFGS: 42 15:26:54 -43.115342 0.013973 BFGS: 43 15:26:54 -43.115350 0.026540 BFGS: 44 15:26:54 -43.115365 0.041677 BFGS: 45 15:26:54 -43.115397 0.059773 BFGS: 46 15:26:54 -43.115462 0.075801 BFGS: 47 15:26:54 -43.115564 0.075526 BFGS: 48 15:26:54 -43.115654 0.047922 BFGS: 49 15:26:54 -43.115693 0.012573 BFGS: 50 15:26:54 -43.115698 0.003255 BFGS: 51 15:26:54 -43.115699 0.001816 BFGS: 52 15:26:54 -43.115699 0.002183 BFGS: 53 15:26:54 -43.115701 0.005158 BFGS: 54 15:26:54 -43.115704 0.010968 BFGS: 55 15:26:54 -43.115713 0.020154 BFGS: 56 15:26:55 -43.115734 0.032663 BFGS: 57 15:26:55 -43.115774 0.043150 BFGS: 58 15:26:55 -43.115826 0.035457 BFGS: 59 15:26:55 -43.115851 0.010111 BFGS: 60 15:26:55 -43.115854 0.002158 BFGS: 61 15:26:55 -43.115854 0.001114 BFGS: 62 15:26:55 -43.115854 0.001087 BFGS: 63 15:26:55 -43.115854 0.001150 BFGS: 64 15:26:55 -43.115854 0.001753 BFGS: 65 15:26:55 -43.115854 0.003623 BFGS: 66 15:26:55 -43.115855 0.006544 BFGS: 67 15:26:55 -43.115857 0.010817 BFGS: 68 15:26:55 -43.115862 0.016032 BFGS: 69 15:26:55 -43.115871 0.019349 BFGS: 70 15:26:55 -43.115881 0.015336 BFGS: 71 15:26:55 -43.115887 0.005529 BFGS: 72 15:26:55 -43.115888 0.000624 BFGS: 73 15:26:55 -43.115889 0.000291 BFGS: 74 15:26:55 -43.115889 0.000277 BFGS: 75 15:26:55 -43.115889 0.000260 BFGS: 76 15:26:55 -43.115889 0.000232 BFGS: 77 15:26:55 -43.115889 0.000492 BFGS: 78 15:26:55 -43.115889 0.000917 BFGS: 79 15:26:55 -43.115890 0.001498 BFGS: 80 15:26:55 -43.115891 0.002053 BFGS: 81 15:26:55 -43.115892 0.002024 BFGS: 82 15:26:55 -43.115892 0.001149 BFGS: 83 15:26:55 -43.115892 0.000335 BFGS: 84 15:26:55 -43.115892 0.000105 BFGS: 85 15:26:55 -43.115892 0.000099 BFGS: 86 15:26:55 -43.115892 0.000097 BFGS: 87 15:26:55 -43.115892 0.000094 BFGS: 88 15:26:55 -43.115892 0.000187 BFGS: 89 15:26:56 -43.115892 0.000384 BFGS: 90 15:26:56 -43.115892 0.000676 BFGS: 91 15:26:56 -43.115892 0.001050 BFGS: 92 15:26:56 -43.115892 0.001308 BFGS: 93 15:26:56 -43.115892 0.001043 BFGS: 94 15:26:56 -43.115893 0.000365 BFGS: 95 15:26:56 -43.115893 0.000039 BFGS: 96 15:26:56 -43.115893 0.000005 BFGS: 97 15:26:56 -43.115893 0.000002 BFGS: 98 15:26:56 -43.115893 0.000000 BFGS: 99 15:26:56 -43.115893 0.000000 BFGS: 100 15:26:56 -43.115893 0.000000 Minimization converged after 100 steps. Maximum force component: 3.298041408380432e-09 eV/Angstrom Maximum stress component: 1.304306084951322e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.88999048 0.00309198 0.88323635] [0.11000952 0.50309198 0.61676365] [0.11000952 0.99690802 0.11676365] [0.88999048 0.49690802 0.38323635] [0.94777641 0.82262159 0.83601547] [0.05222359 0.32262159 0.66398453] [0.05222359 0.17737841 0.16398453] [0.94777641 0.67737841 0.33601547] [0.64880072 0.18801071 0.73675382] [0.35119928 0.68801071 0.76324618] [0.35119928 0.81198929 0.26324618] [0.64880072 0.31198929 0.23675382]] cellpar = Cell([[6.952817603019064, -1.454108173924936e-18, 0.12911418931742033], [-1.0768305823560815e-18, 5.070823657102919, -1.1369399522450026e-18], [-9.686672499311838, 7.423074748536761e-19, 5.4671750195475]]) forces = [[-1.06245355e-10 1.63946290e-10 6.31810167e-10] [ 1.06245355e-10 1.63946290e-10 -6.31810167e-10] [ 1.06245355e-10 -1.63946290e-10 -6.31810167e-10] [-1.06245355e-10 -1.63946290e-10 6.31810167e-10] [-2.21719830e-09 2.70222967e-09 -1.43854488e-10] [ 2.21719830e-09 2.70222967e-09 1.43854488e-10] [ 2.21719830e-09 -2.70222967e-09 1.43854488e-10] [-2.21719830e-09 -2.70222967e-09 -1.43854488e-10] [ 1.07655128e-09 -3.29804141e-09 2.52096803e-09] [-1.07655128e-09 -3.29804141e-09 -2.52096803e-09] [-1.07655128e-09 3.29804141e-09 -2.52096803e-09] [ 1.07655128e-09 3.29804141e-09 2.52096803e-09]] stress = [ 5.79354695e-11 1.30430608e-10 7.65761993e-11 -1.53055622e-29 -1.10520540e-11 4.41190253e-30] energy per atom = -3.5000447477639987 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'O', 'O'] representative atom coordinates = [[0.85376289 0.99733928 0.98696064] [0.83925453 0.81527737 0.87828701] [0.72148558 0.17611624 0.08164357]] spacegroup = 14 cell = [[6.0635, 0, 0], [0, 5.0121, 0], [2.7759618179143, 0, 6.2931447802734]] ========================================= Step Time Energy fmax BFGS: 0 15:26:57 -37.929981 45.012444 BFGS: 1 15:26:57 -39.446729 3.853926 BFGS: 2 15:26:57 -40.489310 4.293058 BFGS: 3 15:26:57 -41.318437 5.716655 BFGS: 4 15:26:57 -41.777202 7.420876 BFGS: 5 15:26:57 -42.444934 4.192096 BFGS: 6 15:26:57 -42.606811 6.116385 BFGS: 7 15:26:57 -42.806348 2.018904 BFGS: 8 15:26:57 -42.822697 1.901049 BFGS: 9 15:26:57 -42.867515 2.385472 BFGS: 10 15:26:57 -42.901124 2.733912 BFGS: 11 15:26:57 -43.020657 2.522808 BFGS: 12 15:26:57 -43.073869 1.235178 BFGS: 13 15:26:57 -43.087578 0.331840 BFGS: 14 15:26:57 -43.090789 0.076290 BFGS: 15 15:26:57 -43.091303 0.119804 BFGS: 16 15:26:57 -43.091621 0.095584 BFGS: 17 15:26:57 -43.091990 0.042717 BFGS: 18 15:26:57 -43.092380 0.058790 BFGS: 19 15:26:57 -43.093096 0.137303 BFGS: 20 15:26:57 -43.094647 0.234985 BFGS: 21 15:26:57 -43.098243 0.295142 BFGS: 22 15:26:57 -43.103429 0.166315 BFGS: 23 15:26:57 -43.106969 0.298551 BFGS: 24 15:26:57 -43.108800 0.169823 BFGS: 25 15:26:57 -43.109160 0.064584 BFGS: 26 15:26:58 -43.109497 0.072449 BFGS: 27 15:26:58 -43.109949 0.100718 BFGS: 28 15:26:58 -43.110107 0.053215 BFGS: 29 15:26:58 -43.110137 0.016745 BFGS: 30 15:26:58 -43.110153 0.014978 BFGS: 31 15:26:58 -43.110180 0.032960 BFGS: 32 15:26:58 -43.110220 0.044277 BFGS: 33 15:26:58 -43.110259 0.034488 BFGS: 34 15:26:58 -43.110290 0.033247 BFGS: 35 15:26:58 -43.110329 0.045947 BFGS: 36 15:26:58 -43.110420 0.072846 BFGS: 37 15:26:58 -43.110636 0.102535 BFGS: 38 15:26:58 -43.111149 0.172753 BFGS: 39 15:26:58 -43.111822 0.210907 BFGS: 40 15:26:58 -43.112509 0.213261 BFGS: 41 15:26:58 -43.113091 0.179050 BFGS: 42 15:26:58 -43.113474 0.099181 BFGS: 43 15:26:58 -43.113569 0.028470 BFGS: 44 15:26:58 -43.113592 0.012043 BFGS: 45 15:26:58 -43.113601 0.009481 BFGS: 46 15:26:58 -43.113605 0.006705 BFGS: 47 15:26:58 -43.113611 0.009472 BFGS: 48 15:26:58 -43.113630 0.030199 BFGS: 49 15:26:58 -43.113660 0.049251 BFGS: 50 15:26:58 -43.113759 0.088387 BFGS: 51 15:26:58 -43.113979 0.138988 BFGS: 52 15:26:58 -43.114368 0.173676 BFGS: 53 15:26:58 -43.114754 0.168856 BFGS: 54 15:26:58 -43.115118 0.138544 BFGS: 55 15:26:58 -43.115406 0.089900 BFGS: 56 15:26:58 -43.115553 0.020714 BFGS: 57 15:26:58 -43.115564 0.008837 BFGS: 58 15:26:58 -43.115569 0.003643 BFGS: 59 15:26:58 -43.115570 0.004414 BFGS: 60 15:26:58 -43.115578 0.009322 BFGS: 61 15:26:58 -43.115589 0.014258 BFGS: 62 15:26:58 -43.115620 0.021471 BFGS: 63 15:26:58 -43.115677 0.029564 BFGS: 64 15:26:58 -43.115768 0.022889 BFGS: 65 15:26:58 -43.115835 0.008871 BFGS: 66 15:26:58 -43.115855 0.004820 BFGS: 67 15:26:58 -43.115857 0.000717 BFGS: 68 15:26:58 -43.115857 0.000754 BFGS: 69 15:26:58 -43.115857 0.000807 BFGS: 70 15:26:58 -43.115857 0.001135 BFGS: 71 15:26:58 -43.115858 0.002141 BFGS: 72 15:26:58 -43.115858 0.004145 BFGS: 73 15:26:58 -43.115860 0.006892 BFGS: 74 15:26:58 -43.115864 0.010737 BFGS: 75 15:26:58 -43.115871 0.013837 BFGS: 76 15:26:58 -43.115879 0.011653 BFGS: 77 15:26:58 -43.115884 0.003557 BFGS: 78 15:26:59 -43.115884 0.000445 BFGS: 79 15:26:59 -43.115884 0.000321 BFGS: 80 15:26:59 -43.115884 0.000309 BFGS: 81 15:26:59 -43.115884 0.000276 BFGS: 82 15:26:59 -43.115885 0.000560 BFGS: 83 15:26:59 -43.115885 0.001196 BFGS: 84 15:26:59 -43.115885 0.002191 BFGS: 85 15:26:59 -43.115885 0.003650 BFGS: 86 15:26:59 -43.115887 0.005389 BFGS: 87 15:26:59 -43.115889 0.006359 BFGS: 88 15:26:59 -43.115891 0.004756 BFGS: 89 15:26:59 -43.115893 0.001531 BFGS: 90 15:26:59 -43.115893 0.000203 BFGS: 91 15:26:59 -43.115893 0.000100 BFGS: 92 15:26:59 -43.115893 0.000085 BFGS: 93 15:26:59 -43.115893 0.000083 BFGS: 94 15:26:59 -43.115893 0.000107 BFGS: 95 15:26:59 -43.115893 0.000203 BFGS: 96 15:26:59 -43.115893 0.000395 BFGS: 97 15:26:59 -43.115893 0.000653 BFGS: 98 15:26:59 -43.115893 0.000901 BFGS: 99 15:26:59 -43.115893 0.000886 BFGS: 100 15:26:59 -43.115893 0.000484 BFGS: 101 15:26:59 -43.115893 0.000111 BFGS: 102 15:26:59 -43.115893 0.000005 BFGS: 103 15:26:59 -43.115893 0.000001 BFGS: 104 15:26:59 -43.115893 0.000000 BFGS: 105 15:26:59 -43.115893 0.000000 BFGS: 106 15:26:59 -43.115893 0.000000 BFGS: 107 15:26:59 -43.115893 0.000000 Minimization converged after 107 steps. Maximum force component: 7.948100251973195e-09 eV/Angstrom Maximum stress component: 1.6226539858580853e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.87648223 0.99690802 0.00675413] [0.12351777 0.49690802 0.49324587] [0.12351777 0.00309198 0.99324587] [0.87648223 0.50309198 0.50675413] [0.82470692 0.81198929 0.9120469 ] [0.17529308 0.31198929 0.5879531 ] [0.17529308 0.18801071 0.0879531 ] [0.82470692 0.68801071 0.4120469 ] [0.72425454 0.17737841 0.11176094] [0.27574546 0.67737841 0.38823906] [0.27574546 0.82262159 0.88823906] [0.72425454 0.32262159 0.61176094]] cellpar = Cell([[6.22459147861655, -9.670714500834292e-18, 0.21650966013334186], [-8.007627329652296e-18, 5.070823652452001, -3.7401158533094624e-18], [3.0713934858417518, -9.056572033880053e-18, 6.4145485047474935]]) forces = [[-7.94810025e-09 -2.57101930e-09 -1.67236487e-09] [ 7.94810025e-09 -2.57101930e-09 1.67236487e-09] [ 7.94810025e-09 2.57101930e-09 1.67236487e-09] [-7.94810025e-09 2.57101930e-09 -1.67236487e-09] [ 4.13615885e-10 7.40280666e-10 6.26000164e-10] [-4.13615885e-10 7.40280666e-10 -6.26000164e-10] [-4.13615885e-10 -7.40280666e-10 -6.26000164e-10] [ 4.13615885e-10 -7.40280666e-10 6.26000164e-10] [-2.02021150e-09 2.28656437e-09 1.61202724e-09] [ 2.02021150e-09 2.28656437e-09 -1.61202724e-09] [ 2.02021150e-09 -2.28656437e-09 -1.61202724e-09] [-2.02021150e-09 -2.28656437e-09 1.61202724e-09]] stress = [-1.62265399e-10 -2.92736494e-11 -1.59608059e-11 3.99911009e-27 3.73576609e-11 -9.46720273e-27] energy per atom = -3.5000447477641248 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0