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 02:57:02 -79.050659 0.3851 BFGS: 1 02:57:02 -79.062917 0.3423 BFGS: 2 02:57:02 -79.109882 0.1812 BFGS: 3 02:57:02 -79.115978 0.1809 BFGS: 4 02:57:02 -79.124282 0.1675 BFGS: 5 02:57:02 -79.132636 0.2107 BFGS: 6 02:57:02 -79.151156 0.4265 BFGS: 7 02:57:02 -79.170581 0.5633 BFGS: 8 02:57:02 -79.194058 0.4512 BFGS: 9 02:57:02 -79.213893 0.2860 BFGS: 10 02:57:02 -79.234777 0.2885 BFGS: 11 02:57:02 -79.251188 0.3756 BFGS: 12 02:57:02 -79.265250 0.2546 BFGS: 13 02:57:02 -79.264852 0.1033 BFGS: 14 02:57:02 -79.264898 0.0856 BFGS: 15 02:57:02 -79.265850 0.1352 BFGS: 16 02:57:02 -79.269030 0.2838 BFGS: 17 02:57:02 -79.274293 0.2873 BFGS: 18 02:57:02 -79.281227 0.8595 BFGS: 19 02:57:02 -79.287072 0.3596 BFGS: 20 02:57:02 -79.299330 0.3230 BFGS: 21 02:57:02 -79.309974 0.2322 BFGS: 22 02:57:02 -79.315608 0.2004 BFGS: 23 02:57:02 -79.328875 0.2670 BFGS: 24 02:57:02 -79.335299 0.5058 BFGS: 25 02:57:02 -79.341560 0.4766 BFGS: 26 02:57:02 -79.347928 0.2253 BFGS: 27 02:57:02 -79.356399 0.4538 BFGS: 28 02:57:02 -79.362185 0.2254 BFGS: 29 02:57:03 -79.368530 0.2401 BFGS: 30 02:57:03 -79.375694 0.2528 BFGS: 31 02:57:03 -79.381654 0.3002 BFGS: 32 02:57:03 -79.390330 0.4736 BFGS: 33 02:57:03 -79.399513 0.3599 BFGS: 34 02:57:03 -79.411458 0.3920 BFGS: 35 02:57:03 -79.435469 0.7610 BFGS: 36 02:57:03 -79.352659 11.1426 BFGS: 37 02:57:03 -79.443255 0.8425 BFGS: 38 02:57:03 -79.455634 0.5959 BFGS: 39 02:57:03 -79.484371 0.7584 BFGS: 40 02:57:03 -79.494246 1.0385 BFGS: 41 02:57:03 -79.504717 0.8636 BFGS: 42 02:57:03 -79.518506 0.2242 BFGS: 43 02:57:03 -79.519703 0.2269 BFGS: 44 02:57:03 -79.521032 0.2422 BFGS: 45 02:57:03 -79.522438 0.2182 BFGS: 46 02:57:03 -79.523271 0.2718 BFGS: 47 02:57:03 -79.525816 0.3048 BFGS: 48 02:57:03 -79.528746 0.4455 BFGS: 49 02:57:03 -79.533525 0.3858 BFGS: 50 02:57:03 -79.540531 0.3076 BFGS: 51 02:57:03 -79.545050 0.2706 BFGS: 52 02:57:03 -79.548868 0.2441 BFGS: 53 02:57:03 -79.551556 0.1900 BFGS: 54 02:57:03 -79.552033 0.2295 BFGS: 55 02:57:03 -79.552725 0.2119 BFGS: 56 02:57:03 -79.553756 0.1686 BFGS: 57 02:57:03 -79.555769 0.1535 BFGS: 58 02:57:03 -79.556206 0.0579 BFGS: 59 02:57:03 -79.556315 0.0604 BFGS: 60 02:57:03 -79.556812 0.0863 BFGS: 61 02:57:03 -79.557459 0.1084 BFGS: 62 02:57:03 -79.557960 0.1161 BFGS: 63 02:57:03 -79.558033 0.0940 BFGS: 64 02:57:03 -79.557795 0.0427 BFGS: 65 02:57:04 -79.552425 0.2502 BFGS: 66 02:57:04 -79.557274 0.0609 BFGS: 67 02:57:04 -79.557376 0.0562 BFGS: 68 02:57:04 -79.557750 0.0540 BFGS: 69 02:57:04 -79.557917 0.0456 BFGS: 70 02:57:04 -79.558185 0.0200 BFGS: 71 02:57:04 -79.558252 0.0154 BFGS: 72 02:57:04 -79.558237 0.0153 BFGS: 73 02:57:04 -79.558207 0.0090 BFGS: 74 02:57:04 -79.558197 0.0028 BFGS: 75 02:57:04 -79.558196 0.0010 BFGS: 76 02:57:04 -79.558197 0.0017 BFGS: 77 02:57:04 -79.558199 0.0038 BFGS: 78 02:57:04 -79.558203 0.0069 BFGS: 79 02:57:04 -79.558212 0.0111 BFGS: 80 02:57:04 -79.558229 0.0154 BFGS: 81 02:57:04 -79.558257 0.0168 BFGS: 82 02:57:04 -79.558286 0.0116 BFGS: 83 02:57:04 -79.558299 0.0037 BFGS: 84 02:57:04 -79.558299 0.0016 BFGS: 85 02:57:04 -79.558299 0.0016 BFGS: 86 02:57:04 -79.558300 0.0037 BFGS: 87 02:57:04 -79.558307 0.0065 BFGS: 88 02:57:04 -79.558329 0.0097 BFGS: 89 02:57:04 -79.558369 0.0109 BFGS: 90 02:57:04 -79.558409 0.0074 BFGS: 91 02:57:04 -79.558423 0.0026 BFGS: 92 02:57:04 -79.558421 0.0006 BFGS: 93 02:57:04 -79.558418 0.0002 BFGS: 94 02:57:04 -79.558418 0.0001 BFGS: 95 02:57:04 -79.558417 0.0000 BFGS: 96 02:57:04 -79.558417 0.0000 BFGS: 97 02:57:04 -79.558417 0.0000 BFGS: 98 02:57:04 -79.558417 0.0000 BFGS: 99 02:57:04 -79.558417 0.0000 BFGS: 100 02:57:04 -79.558417 0.0000 BFGS: 101 02:57:04 -79.558417 0.0000 Minimization converged after 101 steps. Maximum force component: 7.647908077042286e-09 eV/Angstrom Maximum stress component: 9.164140856548935e-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([[4.842925902086716, 4.893015120874534e-19, 0.015904028219989527], [5.485363990586676e-19, 8.22805636508443, 3.0382359248859803e-18], [-2.367828524033956, 1.5327732836376164e-18, 4.304695569488479]]) forces = [[-1.57586860e-09 -2.45795207e-09 -1.45593444e-09] [ 1.57586860e-09 -2.45795207e-09 1.45593444e-09] [-1.02507377e-09 -6.52250377e-10 1.13357654e-09] [ 1.02507377e-09 -6.52250377e-10 -1.13357654e-09] [ 1.58935396e-09 2.24492025e-10 -1.75871553e-09] [-1.58935396e-09 2.24492025e-10 1.75871553e-09] [ 2.46622951e-09 -5.58824017e-10 1.62710592e-09] [-2.46622951e-09 -5.58824017e-10 -1.62710592e-09] [-7.64790808e-09 4.30405527e-09 -5.87121069e-10] [ 7.64790808e-09 4.30405527e-09 5.87121069e-10] [-3.69184508e-09 -8.59519516e-10 8.06324282e-10] [ 3.69184508e-09 -8.59519516e-10 -8.06324282e-10]] stress = [ 4.34606432e-11 1.79591397e-11 1.65887538e-11 3.99493856e-27 -9.16414086e-11 -9.06309529e-31] energy per atom = -6.533855015052716 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0