element(s): ['Na', 'O', 'Si'] AFLOW prototype label: A2B3C_oC24_36_b_ab_a Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.6166', '0.57931918', '0.4579338', '0.91521239', '0.88806025', '0.84233416', '0.55077816', '0.33470307', '0.16077174', '0.014325286', '0.37022628', '0.21212096', '0.49526244'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'O', 'O', 'Si'] representative atom coordinates = [[0.33470307 0.16077174 0.01432529] [0. 0.91521239 0.88806025] [0.37022628 0.21212096 0.49526244] [0. 0.84233416 0.55077816]] spacegroup = 36 cell = [[10.6166, 0, 0], [0, 6.1504, 0], [0, 0, 4.8617]] ========================================= Step Time Energy fmax BFGS: 0 13:23:42 -112.635664 2.5493 BFGS: 1 13:23:42 -113.543839 1.5344 BFGS: 2 13:23:43 -113.903373 3.4636 BFGS: 3 13:23:43 -114.271265 0.6082 BFGS: 4 13:23:43 -114.392153 0.5837 BFGS: 5 13:23:43 -114.509346 1.0021 BFGS: 6 13:23:43 -114.655436 1.0921 BFGS: 7 13:23:43 -114.785533 0.7615 BFGS: 8 13:23:43 -114.890861 0.7890 BFGS: 9 13:23:43 -114.961181 0.7889 BFGS: 10 13:23:43 -115.017987 0.7337 BFGS: 11 13:23:43 -115.067899 0.6664 BFGS: 12 13:23:43 -115.113800 0.6104 BFGS: 13 13:23:43 -115.151832 0.5837 BFGS: 14 13:23:43 -115.186802 0.5457 BFGS: 15 13:23:43 -115.214186 0.5218 BFGS: 16 13:23:43 -115.237919 0.4973 BFGS: 17 13:23:43 -115.260878 0.4757 BFGS: 18 13:23:43 -115.284353 0.4552 BFGS: 19 13:23:43 -115.308541 0.4477 BFGS: 20 13:23:43 -115.332715 0.4271 BFGS: 21 13:23:43 -115.356712 0.4061 BFGS: 22 13:23:43 -115.380150 0.3847 BFGS: 23 13:23:43 -115.402842 0.3627 BFGS: 24 13:23:43 -115.424706 0.3400 BFGS: 25 13:23:43 -115.445730 0.3166 BFGS: 26 13:23:43 -115.465945 0.2926 BFGS: 27 13:23:43 -115.485393 0.2679 BFGS: 28 13:23:43 -115.504114 0.2426 BFGS: 29 13:23:43 -115.522140 0.2169 BFGS: 30 13:23:43 -115.539491 0.2162 BFGS: 31 13:23:43 -115.556174 0.2203 BFGS: 32 13:23:44 -115.572183 0.2240 BFGS: 33 13:23:44 -115.587501 0.2295 BFGS: 34 13:23:44 -115.602102 0.2345 BFGS: 35 13:23:44 -115.615951 0.2390 BFGS: 36 13:23:44 -115.629005 0.2428 BFGS: 37 13:23:44 -115.641219 0.2456 BFGS: 38 13:23:44 -115.652538 0.2473 BFGS: 39 13:23:44 -115.662908 0.2475 BFGS: 40 13:23:44 -115.672272 0.2457 BFGS: 41 13:23:44 -115.680583 0.2412 BFGS: 42 13:23:44 -115.687819 0.2325 BFGS: 43 13:23:44 -115.694067 0.2164 BFGS: 44 13:23:44 -115.699185 0.1897 BFGS: 45 13:23:44 -115.704114 0.1614 BFGS: 46 13:23:44 -115.713058 0.1059 BFGS: 47 13:23:44 -115.718412 0.0798 BFGS: 48 13:23:44 -115.722620 0.0719 BFGS: 49 13:23:44 -115.725887 0.0684 BFGS: 50 13:23:44 -115.731607 0.0675 BFGS: 51 13:23:44 -115.736988 0.0676 BFGS: 52 13:23:44 -115.739884 0.0697 BFGS: 53 13:23:44 -115.741146 0.0608 BFGS: 54 13:23:44 -115.741935 0.0521 BFGS: 55 13:23:44 -115.743010 0.0428 BFGS: 56 13:23:45 -115.743878 0.0302 BFGS: 57 13:23:45 -115.744249 0.0235 BFGS: 58 13:23:45 -115.744332 0.0228 BFGS: 59 13:23:45 -115.744350 0.0217 BFGS: 60 13:23:45 -115.744330 0.0195 BFGS: 61 13:23:45 -115.744287 0.0210 BFGS: 62 13:23:45 -115.744266 0.0232 BFGS: 63 13:23:45 -115.744304 0.0228 BFGS: 64 13:23:45 -115.744441 0.0215 BFGS: 65 13:23:45 -115.744704 0.0179 BFGS: 66 13:23:45 -115.745053 0.0300 BFGS: 67 13:23:45 -115.745392 0.0379 BFGS: 68 13:23:45 -115.745658 0.0338 BFGS: 69 13:23:45 -115.745798 0.0201 BFGS: 70 13:23:46 -115.745784 0.0146 BFGS: 71 13:23:46 -115.745679 0.0089 BFGS: 72 13:23:46 -115.745614 0.0064 BFGS: 73 13:23:46 -115.745609 0.0022 BFGS: 74 13:23:46 -115.745618 0.0003 BFGS: 75 13:23:46 -115.745621 0.0001 BFGS: 76 13:23:46 -115.745621 0.0000 BFGS: 77 13:23:47 -115.745621 0.0000 BFGS: 78 13:23:47 -115.745621 0.0000 BFGS: 79 13:23:47 -115.745621 0.0000 BFGS: 80 13:23:47 -115.745621 0.0000 BFGS: 81 13:23:47 -115.745621 0.0000 BFGS: 82 13:23:48 -115.745621 0.0000 Minimization converged after 82 steps. Maximum force component: 5.5001717794588064e-09 eV/Angstrom Maximum stress component: 6.53839305632291e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[3.35695051e-01 1.63593359e-01 6.51631518e-02] [6.64304949e-01 8.36406641e-01 5.65163152e-01] [3.35695051e-01 8.36406641e-01 5.65163152e-01] [6.64304949e-01 1.63593359e-01 6.51631518e-02] [8.35695051e-01 6.63593359e-01 6.51631518e-02] [1.64304949e-01 3.36406641e-01 5.65163152e-01] [8.35695051e-01 3.36406641e-01 5.65163152e-01] [1.64304949e-01 6.63593359e-01 6.51631518e-02] [3.34637613e-16 9.38085189e-01 8.31266582e-01] [3.34637613e-16 6.19148110e-02 3.31266582e-01] [5.00000000e-01 4.38085189e-01 8.31266582e-01] [5.00000000e-01 5.61914811e-01 3.31266582e-01] [3.70449904e-01 2.02802653e-01 4.82254520e-01] [6.29550096e-01 7.97197347e-01 9.82254520e-01] [3.70449904e-01 7.97197347e-01 9.82254520e-01] [6.29550096e-01 2.02802653e-01 4.82254520e-01] [8.70449904e-01 7.02802653e-01 4.82254520e-01] [1.29550096e-01 2.97197347e-01 9.82254520e-01] [8.70449904e-01 2.97197347e-01 9.82254520e-01] [1.29550096e-01 7.02802653e-01 4.82254520e-01] [3.34637613e-16 8.50402918e-01 5.31911937e-01] [3.34637613e-16 1.49597082e-01 3.19119368e-02] [5.00000000e-01 3.50402918e-01 5.31911937e-01] [5.00000000e-01 6.49597082e-01 3.19119368e-02]] cellpar = Cell([10.228883493515932, 6.036237291803458, 5.258403124576355]) forces = [[-1.48213370e-10 4.91691738e-10 2.81614461e-11] [ 1.48213370e-10 -4.91691738e-10 2.81614461e-11] [-1.48213370e-10 -4.91691738e-10 2.81614461e-11] [ 1.48213370e-10 4.91691738e-10 2.81614461e-11] [-1.48213370e-10 4.91691738e-10 2.81614461e-11] [ 1.48213370e-10 -4.91691738e-10 2.81614461e-11] [-1.48213370e-10 -4.91691738e-10 2.81614461e-11] [ 1.48213370e-10 4.91691738e-10 2.81614461e-11] [ 0.00000000e+00 2.81447379e-09 1.13094812e-09] [ 0.00000000e+00 -2.81447379e-09 1.13094812e-09] [ 0.00000000e+00 2.81447379e-09 1.13094812e-09] [ 0.00000000e+00 -2.81447379e-09 1.13094812e-09] [-3.68154605e-10 -9.71107030e-11 -7.95753507e-10] [ 3.68154605e-10 9.71107030e-11 -7.95753507e-10] [-3.68154605e-10 9.71107030e-11 -7.95753507e-10] [ 3.68154605e-10 -9.71107030e-11 -7.95753507e-10] [-3.68154605e-10 -9.71107030e-11 -7.95753507e-10] [ 3.68154605e-10 9.71107030e-11 -7.95753507e-10] [-3.68154605e-10 9.71107030e-11 -7.95753507e-10] [ 3.68154605e-10 -9.71107030e-11 -7.95753507e-10] [ 0.00000000e+00 5.50017178e-09 4.04237491e-10] [ 0.00000000e+00 -5.50017178e-09 4.04237491e-10] [ 0.00000000e+00 5.50017178e-09 4.04237491e-10] [ 0.00000000e+00 -5.50017178e-09 4.04237491e-10]] stress = [-4.12835938e-11 6.53839306e-11 4.41257328e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.756618931904023 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0