element(s): ['O'] AFLOW prototype label: A_oC12_63_cg Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6235', '0.39411856', '0.73089832', '0.81430905', '0.38555224', '0.48918155'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O'] representative atom coordinates = [[0. 0.81430905 0.25 ] [0.38555224 0.48918155 0.25 ]] spacegroup = 63 cell = [[9.6235, 0, 0], [0, 3.7928, 0], [0, 0, 7.0338]] ========================================= Step Time Energy fmax BFGS: 0 15:35:19 -26.587585 6.736072 BFGS: 1 15:35:19 -28.534337 0.989242 BFGS: 2 15:35:19 -28.593381 0.394795 BFGS: 3 15:35:19 -28.609805 0.241915 BFGS: 4 15:35:19 -28.613068 0.047361 BFGS: 5 15:35:19 -28.613172 0.041748 BFGS: 6 15:35:19 -28.613235 0.039203 BFGS: 7 15:35:20 -28.613397 0.045773 BFGS: 8 15:35:20 -28.613813 0.091610 BFGS: 9 15:35:20 -28.614845 0.159672 BFGS: 10 15:35:20 -28.616566 0.217118 BFGS: 11 15:35:20 -28.618426 0.243583 BFGS: 12 15:35:20 -28.620398 0.251048 BFGS: 13 15:35:20 -28.622400 0.245596 BFGS: 14 15:35:20 -28.624350 0.231046 BFGS: 15 15:35:20 -28.626177 0.210149 BFGS: 16 15:35:20 -28.627825 0.184956 BFGS: 17 15:35:20 -28.629258 0.156981 BFGS: 18 15:35:20 -28.630455 0.127341 BFGS: 19 15:35:20 -28.631409 0.096889 BFGS: 20 15:35:20 -28.632120 0.066357 BFGS: 21 15:35:20 -28.632595 0.036552 BFGS: 22 15:35:20 -28.632852 0.009471 BFGS: 23 15:35:20 -28.632919 0.013781 BFGS: 24 15:35:20 -28.632931 0.012594 BFGS: 25 15:35:20 -28.632988 0.011148 BFGS: 26 15:35:21 -28.633021 0.020207 BFGS: 27 15:35:21 -28.633116 0.043131 BFGS: 28 15:35:21 -28.633324 0.075321 BFGS: 29 15:35:21 -28.633910 0.132636 BFGS: 30 15:35:21 -28.635125 0.204122 BFGS: 31 15:35:21 -28.636782 0.263921 BFGS: 32 15:35:21 -28.638902 0.315802 BFGS: 33 15:35:21 -28.641225 0.356783 BFGS: 34 15:35:21 -28.643756 0.389321 BFGS: 35 15:35:21 -28.646518 0.414224 BFGS: 36 15:35:21 -28.649549 0.431089 BFGS: 37 15:35:21 -28.652849 0.438118 BFGS: 38 15:35:21 -28.656292 0.432547 BFGS: 39 15:35:21 -28.659291 0.414826 BFGS: 40 15:35:21 -28.661833 0.387380 BFGS: 41 15:35:21 -28.664101 0.349695 BFGS: 42 15:35:21 -28.666249 0.297223 BFGS: 43 15:35:21 -28.668332 0.218433 BFGS: 44 15:35:21 -28.670109 0.063954 BFGS: 45 15:35:21 -28.670378 0.031791 BFGS: 46 15:35:21 -28.670503 0.032197 BFGS: 47 15:35:21 -28.670532 0.032319 BFGS: 48 15:35:21 -28.670584 0.032433 BFGS: 49 15:35:21 -28.670671 0.032457 BFGS: 50 15:35:21 -28.670926 0.032258 BFGS: 51 15:35:21 -28.671528 0.031376 BFGS: 52 15:35:21 -28.672625 0.029493 BFGS: 53 15:35:21 -28.673757 0.027698 BFGS: 54 15:35:21 -28.674966 0.026007 BFGS: 55 15:35:21 -28.676232 0.024386 BFGS: 56 15:35:21 -28.677530 0.022804 BFGS: 57 15:35:21 -28.678830 0.021227 BFGS: 58 15:35:21 -28.680104 0.019625 BFGS: 59 15:35:21 -28.681320 0.017967 BFGS: 60 15:35:22 -28.682451 0.016228 BFGS: 61 15:35:22 -28.683473 0.014388 BFGS: 62 15:35:22 -28.684366 0.012434 BFGS: 63 15:35:22 -28.685117 0.010357 BFGS: 64 15:35:22 -28.685714 0.008156 BFGS: 65 15:35:22 -28.686147 0.005925 BFGS: 66 15:35:22 -28.686412 0.005201 BFGS: 67 15:35:22 -28.686504 0.004687 BFGS: 68 15:35:22 -28.686505 0.005110 BFGS: 69 15:35:22 -28.686507 0.006115 BFGS: 70 15:35:22 -28.686510 0.006892 BFGS: 71 15:35:22 -28.686518 0.008468 BFGS: 72 15:35:22 -28.686537 0.010584 BFGS: 73 15:35:22 -28.686586 0.013773 BFGS: 74 15:35:22 -28.686701 0.018030 BFGS: 75 15:35:22 -28.686937 0.022532 BFGS: 76 15:35:22 -28.687187 0.020130 BFGS: 77 15:35:22 -28.687410 0.013628 BFGS: 78 15:35:22 -28.687564 0.004677 BFGS: 79 15:35:22 -28.687595 0.001165 BFGS: 80 15:35:22 -28.687596 0.001178 BFGS: 81 15:35:22 -28.687597 0.000292 BFGS: 82 15:35:22 -28.687597 0.000067 BFGS: 83 15:35:22 -28.687597 0.000015 BFGS: 84 15:35:22 -28.687597 0.000004 BFGS: 85 15:35:22 -28.687597 0.000000 BFGS: 86 15:35:22 -28.687597 0.000000 Minimization converged after 86 steps. Maximum force component: 8.65547482491495e-09 eV/Angstrom Maximum stress component: 1.2301413680956958e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0. 0.6553119 0.25 ] [0. 0.3446881 0.75 ] [0.5 0.1553119 0.25 ] [0.5 0.8446881 0.75 ] [0.39227131 0.30937403 0.25 ] [0.60772869 0.69062597 0.75 ] [0.60772869 0.30937403 0.25 ] [0.39227131 0.69062597 0.75 ] [0.89227131 0.80937403 0.25 ] [0.10772869 0.19062597 0.75 ] [0.10772869 0.80937403 0.25 ] [0.89227131 0.19062597 0.75 ]] cellpar = Cell([[9.582370714127586, -9.595620905596997e-37, 0.0], [3.629453628082312e-36, 4.131149533832154, 0.0], [0.0, 0.0, 6.369871357393172]]) forces = [[ 7.60433488e-45 8.65547482e-09 -2.45358520e-33] [-7.60433488e-45 -8.65547482e-09 2.45358520e-33] [ 7.60433488e-45 8.65547482e-09 0.00000000e+00] [-7.60433488e-45 -8.65547482e-09 0.00000000e+00] [-2.50619599e-09 -4.69279043e-09 -4.90717040e-33] [ 2.50619599e-09 4.69279043e-09 4.90717040e-33] [ 2.50619599e-09 -4.69279043e-09 0.00000000e+00] [-2.50619599e-09 4.69279043e-09 0.00000000e+00] [-2.50619599e-09 -4.69279043e-09 -4.90717040e-33] [ 2.50619599e-09 4.69279043e-09 3.68037780e-33] [ 2.50619599e-09 -4.69279043e-09 2.45358520e-33] [-2.50619599e-09 4.69279043e-09 2.45358520e-33]] stress = [-1.23014137e-10 5.14840801e-11 -4.84513381e-11 0.00000000e+00 0.00000000e+00 -2.49095891e-33] energy per atom = -2.303500023975966 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0