element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_4_4a_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.2306', '1.6197377', '0.99137766', '60.8125', '0.33360293', '0.24919048', '0.33280637', '0.52288072', '0.97272721', '0.064105141', '0.021899298', '0.98999827', '0.56484657', '0.52072699', '0.034510076', '0.56501465', '0.34868982', '0.061711359', '0.37970523', '0.31750856', '0.4367626', '0.28690918'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.66719363 0.24919048 0.33360293] [0.93589486 0.97272721 0.52288072] [0.43515343 0.98999827 0.0218993 ] [0.43498535 0.03451008 0.52072699] [0.62029477 0.06171136 0.34868982] [0.71309082 0.4367626 0.31750856]] spacegroup = 4 cell = [[5.1855, 0, 0], [0, 8.4722, 0], [-2.5508025461603, 0, 4.5664628248243]] ========================================= Step Time Energy fmax BFGS: 0 14:56:53 -79.050659 0.385090 BFGS: 1 14:56:53 -79.062917 0.342318 BFGS: 2 14:56:53 -79.109882 0.181226 BFGS: 3 14:56:53 -79.115978 0.180935 BFGS: 4 14:56:53 -79.124282 0.167501 BFGS: 5 14:56:53 -79.132636 0.210707 BFGS: 6 14:56:53 -79.151156 0.426491 BFGS: 7 14:56:53 -79.170581 0.563260 BFGS: 8 14:56:53 -79.194058 0.451167 BFGS: 9 14:56:53 -79.213893 0.285957 BFGS: 10 14:56:53 -79.234777 0.288513 BFGS: 11 14:56:54 -79.251188 0.375584 BFGS: 12 14:56:54 -79.265250 0.254625 BFGS: 13 14:56:54 -79.264852 0.103321 BFGS: 14 14:56:54 -79.264898 0.085620 BFGS: 15 14:56:54 -79.265850 0.135164 BFGS: 16 14:56:54 -79.269030 0.283776 BFGS: 17 14:56:54 -79.274293 0.287344 BFGS: 18 14:56:54 -79.281227 0.859512 BFGS: 19 14:56:54 -79.287072 0.359631 BFGS: 20 14:56:55 -79.299330 0.322983 BFGS: 21 14:56:55 -79.309974 0.232183 BFGS: 22 14:56:55 -79.315608 0.200393 BFGS: 23 14:56:55 -79.328875 0.266955 BFGS: 24 14:56:55 -79.335299 0.505817 BFGS: 25 14:56:55 -79.341560 0.476649 BFGS: 26 14:56:55 -79.347928 0.225259 BFGS: 27 14:56:56 -79.356399 0.453818 BFGS: 28 14:56:56 -79.362185 0.225431 BFGS: 29 14:56:56 -79.368530 0.240147 BFGS: 30 14:56:56 -79.375694 0.252803 BFGS: 31 14:56:56 -79.381654 0.300193 BFGS: 32 14:56:56 -79.390330 0.473601 BFGS: 33 14:56:57 -79.399513 0.359877 BFGS: 34 14:56:57 -79.411458 0.392002 BFGS: 35 14:56:57 -79.435469 0.761006 BFGS: 36 14:56:57 -79.352659 11.142569 BFGS: 37 14:56:57 -79.443255 0.842546 BFGS: 38 14:56:57 -79.455634 0.595859 BFGS: 39 14:56:57 -79.484371 0.758426 BFGS: 40 14:56:57 -79.494246 1.038492 BFGS: 41 14:56:58 -79.504717 0.863605 BFGS: 42 14:56:58 -79.518506 0.224242 BFGS: 43 14:56:58 -79.519703 0.226948 BFGS: 44 14:56:58 -79.521032 0.242228 BFGS: 45 14:56:58 -79.522438 0.218177 BFGS: 46 14:56:58 -79.523271 0.271813 BFGS: 47 14:56:58 -79.525816 0.304805 BFGS: 48 14:56:58 -79.528746 0.445529 BFGS: 49 14:56:58 -79.533525 0.385829 BFGS: 50 14:56:58 -79.540531 0.307617 BFGS: 51 14:56:58 -79.545050 0.270621 BFGS: 52 14:56:58 -79.548868 0.244089 BFGS: 53 14:56:59 -79.551556 0.189992 BFGS: 54 14:56:59 -79.552033 0.229465 BFGS: 55 14:56:59 -79.552725 0.211859 BFGS: 56 14:56:59 -79.553756 0.168565 BFGS: 57 14:56:59 -79.555769 0.153492 BFGS: 58 14:56:59 -79.556206 0.057876 BFGS: 59 14:56:59 -79.556315 0.060403 BFGS: 60 14:56:59 -79.556812 0.086273 BFGS: 61 14:56:59 -79.557459 0.108408 BFGS: 62 14:56:59 -79.557960 0.116099 BFGS: 63 14:56:59 -79.558033 0.094003 BFGS: 64 14:56:59 -79.557795 0.042724 BFGS: 65 14:57:00 -79.552425 0.250155 BFGS: 66 14:57:00 -79.557274 0.060939 BFGS: 67 14:57:00 -79.557376 0.056227 BFGS: 68 14:57:00 -79.557750 0.053967 BFGS: 69 14:57:00 -79.557917 0.045590 BFGS: 70 14:57:00 -79.558185 0.019989 BFGS: 71 14:57:00 -79.558252 0.015447 BFGS: 72 14:57:00 -79.558237 0.015313 BFGS: 73 14:57:00 -79.558207 0.008991 BFGS: 74 14:57:00 -79.558197 0.002844 BFGS: 75 14:57:00 -79.558196 0.001010 BFGS: 76 14:57:00 -79.558197 0.001737 BFGS: 77 14:57:00 -79.558199 0.003827 BFGS: 78 14:57:01 -79.558203 0.006930 BFGS: 79 14:57:01 -79.558212 0.011115 BFGS: 80 14:57:01 -79.558229 0.015387 BFGS: 81 14:57:01 -79.558257 0.016848 BFGS: 82 14:57:01 -79.558286 0.011630 BFGS: 83 14:57:01 -79.558299 0.003689 BFGS: 84 14:57:01 -79.558299 0.001631 BFGS: 85 14:57:01 -79.558299 0.001567 BFGS: 86 14:57:01 -79.558300 0.003680 BFGS: 87 14:57:01 -79.558307 0.006517 BFGS: 88 14:57:01 -79.558329 0.009749 BFGS: 89 14:57:01 -79.558369 0.010881 BFGS: 90 14:57:01 -79.558409 0.007415 BFGS: 91 14:57:01 -79.558423 0.002552 BFGS: 92 14:57:01 -79.558421 0.000556 BFGS: 93 14:57:01 -79.558418 0.000226 BFGS: 94 14:57:02 -79.558418 0.000102 BFGS: 95 14:57:02 -79.558417 0.000015 BFGS: 96 14:57:02 -79.558417 0.000002 BFGS: 97 14:57:02 -79.558417 0.000001 BFGS: 98 14:57:02 -79.558417 0.000000 BFGS: 99 14:57:02 -79.558417 0.000000 BFGS: 100 14:57:02 -79.558417 0.000000 BFGS: 101 14:57:02 -79.558417 0.000000 Minimization converged after 101 steps. Maximum force component: 7.649357830465252e-09 eV/Angstrom Maximum stress component: 9.16634835468743e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.63543959 0.24942468 0.2973997 ] [0.36456041 0.74942468 0.7026003 ] [0.91971283 0.96715319 0.44763393] [0.08028717 0.46715319 0.55236607] [0.32717116 0.98581511 0.0357016 ] [0.67282884 0.48581511 0.9642984 ] [0.50308335 0.04447899 0.61967649] [0.49691665 0.54447899 0.38032351] [0.597119 0.06148998 0.35091017] [0.402881 0.56148998 0.64908983] [0.72139532 0.43653804 0.29946046] [0.27860468 0.93653804 0.70053954]] cellpar = Cell([[4.8429259020862645, 1.782263125149474e-18, 0.015904028375642726], [3.3985233594945237e-18, 8.22805636508395, -2.6503373944582048e-17], [-2.367828524172215, -1.5604075355769868e-17, 4.304695569412375]]) forces = [[-1.57586378e-09 -2.45795683e-09 -1.45590030e-09] [ 1.57586378e-09 -2.45795683e-09 1.45590030e-09] [-1.02484140e-09 -6.52932883e-10 1.13271934e-09] [ 1.02484140e-09 -6.52932883e-10 -1.13271934e-09] [ 1.58841530e-09 2.24552282e-10 -1.75830295e-09] [-1.58841530e-09 2.24552282e-10 1.75830295e-09] [ 2.46643162e-09 -5.58045455e-10 1.62767476e-09] [-2.46643162e-09 -5.58045455e-10 -1.62767476e-09] [-7.64935783e-09 4.30270571e-09 -5.89267279e-10] [ 7.64935783e-09 4.30270571e-09 5.89267279e-10] [-3.69345818e-09 -8.58315680e-10 8.04026517e-10] [ 3.69345818e-09 -8.58315680e-10 -8.04026517e-10]] stress = [ 4.34025173e-11 1.78800676e-11 1.65788070e-11 4.46448530e-29 -9.16634835e-11 -5.67741247e-30] energy per atom = -6.533855015052527 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0