element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_5_4c_2c 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: ['7.0382', '1.1901196', '0.78304112', '80.0886', '0.81146923', '0.9742149', '0.43188016', '0.69401684', '0.19172755', '0.76169962', '0.81994213', '0.92906867', '0.92873698', '0.50133182', '0.90628269', '0.2498968', '0.70528806', '0.00048762245', '0.71739382', '0.26557668', '0.87432857', '0.78824212'] 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 = [[1.8853077e-01 9.7421490e-01 5.6811984e-01] [3.0598316e-01 1.9172755e-01 2.3830038e-01] [1.8005787e-01 9.2906867e-01 7.1263020e-02] [4.9866818e-01 9.0628269e-01 7.5010320e-01] [2.9471194e-01 4.8762245e-04 2.8260618e-01] [7.3442332e-01 8.7432857e-01 2.1175788e-01]] spacegroup = 5 cell = [[7.0382, 0, 0], [0, 8.3763, 0], [0.94861586020801, 0, 5.4289458820071]] ========================================= Step Time Energy fmax BFGS: 0 14:34:35 -144.985320 15.9942 BFGS: 1 14:34:36 -153.261179 7.3059 BFGS: 2 14:34:36 -154.273129 16.5388 BFGS: 3 14:34:36 -155.198783 5.6084 BFGS: 4 14:34:36 -153.508524 10.7832 BFGS: 5 14:34:37 -155.842927 14.6049 BFGS: 6 14:34:37 -153.397516 14.8059 BFGS: 7 14:34:37 -155.677039 11.2835 BFGS: 8 14:34:37 -153.901806 14.4776 BFGS: 9 14:34:37 -156.231364 4.9468 BFGS: 10 14:34:38 -156.532748 3.2574 BFGS: 11 14:34:38 -156.781759 1.6383 BFGS: 12 14:34:38 -156.799916 2.6262 BFGS: 13 14:34:39 -156.824574 0.7404 BFGS: 14 14:34:39 -156.848590 0.4646 BFGS: 15 14:34:40 -156.881479 1.1380 BFGS: 16 14:34:40 -156.897769 0.5904 BFGS: 17 14:34:40 -156.922059 0.4405 BFGS: 18 14:34:40 -156.942832 0.7731 BFGS: 19 14:34:40 -156.964048 0.8351 BFGS: 20 14:34:41 -156.981324 0.6726 BFGS: 21 14:34:41 -156.995549 0.2633 BFGS: 22 14:34:42 -157.008098 0.3141 BFGS: 23 14:34:42 -157.021891 0.5618 BFGS: 24 14:34:42 -157.037199 0.6999 BFGS: 25 14:34:43 -157.053367 0.7684 BFGS: 26 14:34:43 -157.069052 0.7742 BFGS: 27 14:34:44 -157.085109 0.7471 BFGS: 28 14:34:44 -157.100508 0.6843 BFGS: 29 14:34:45 -157.115567 0.6093 BFGS: 30 14:34:45 -157.129932 0.5144 BFGS: 31 14:34:45 -157.143049 0.3953 BFGS: 32 14:34:45 -157.154834 0.3179 BFGS: 33 14:34:45 -157.165728 0.2412 BFGS: 34 14:34:46 -157.175717 0.2097 BFGS: 35 14:34:46 -157.184987 0.2105 BFGS: 36 14:34:46 -157.193563 0.2082 BFGS: 37 14:34:47 -157.201517 0.2615 BFGS: 38 14:34:47 -157.208681 0.2975 BFGS: 39 14:34:48 -157.215211 0.3400 BFGS: 40 14:34:48 -157.221155 0.3657 BFGS: 41 14:34:48 -157.226423 0.3800 BFGS: 42 14:34:48 -157.230829 0.3645 BFGS: 43 14:34:49 -157.233300 0.3154 BFGS: 44 14:34:49 -157.233650 0.1528 BFGS: 45 14:34:49 -157.232448 0.1165 BFGS: 46 14:34:50 -157.231519 0.2805 BFGS: 47 14:34:50 -157.232001 0.1092 BFGS: 48 14:34:51 -157.233750 0.0981 BFGS: 49 14:34:51 -157.234647 0.0723 BFGS: 50 14:34:51 -157.236525 0.0924 BFGS: 51 14:34:52 -157.236653 0.1116 BFGS: 52 14:34:52 -157.236315 0.0799 BFGS: 53 14:34:52 -157.236032 0.0799 BFGS: 54 14:34:53 -157.235991 0.0969 BFGS: 55 14:34:53 -157.236542 0.1494 BFGS: 56 14:34:53 -157.237778 0.1231 BFGS: 57 14:34:54 -157.239990 0.0586 BFGS: 58 14:34:54 -157.241872 0.1168 BFGS: 59 14:34:54 -157.243690 0.1825 BFGS: 60 14:34:55 -157.244658 0.1421 BFGS: 61 14:34:55 -157.244815 0.0665 BFGS: 62 14:34:55 -157.244707 0.0431 BFGS: 63 14:34:56 -157.244529 0.1155 BFGS: 64 14:34:56 -157.244330 0.1911 BFGS: 65 14:34:56 -157.243590 0.2076 BFGS: 66 14:34:57 -157.243760 0.1158 BFGS: 67 14:34:57 -157.244075 0.0394 BFGS: 68 14:34:57 -157.244329 0.0467 BFGS: 69 14:34:58 -157.244580 0.0482 BFGS: 70 14:34:58 -157.244707 0.0320 BFGS: 71 14:34:58 -157.244816 0.0193 BFGS: 72 14:34:59 -157.244917 0.0411 BFGS: 73 14:34:59 -157.245083 0.0862 BFGS: 74 14:35:00 -157.245328 0.1234 BFGS: 75 14:35:00 -157.245605 0.1253 BFGS: 76 14:35:00 -157.245739 0.0696 BFGS: 77 14:35:01 -157.245719 0.0142 BFGS: 78 14:35:01 -157.245688 0.0172 BFGS: 79 14:35:01 -157.245662 0.0258 BFGS: 80 14:35:02 -157.245626 0.0312 BFGS: 81 14:35:02 -157.245599 0.0313 BFGS: 82 14:35:02 -157.245620 0.0246 BFGS: 83 14:35:03 -157.245742 0.0250 BFGS: 84 14:35:03 -157.245971 0.0368 BFGS: 85 14:35:03 -157.246241 0.0327 BFGS: 86 14:35:04 -157.246507 0.0215 BFGS: 87 14:35:04 -157.246736 0.0277 BFGS: 88 14:35:04 -157.246857 0.0381 BFGS: 89 14:35:05 -157.246855 0.0275 BFGS: 90 14:35:05 -157.246824 0.0089 BFGS: 91 14:35:05 -157.246817 0.0017 BFGS: 92 14:35:05 -157.246822 0.0028 BFGS: 93 14:35:06 -157.246826 0.0018 BFGS: 94 14:35:06 -157.246828 0.0006 BFGS: 95 14:35:06 -157.246827 0.0004 BFGS: 96 14:35:06 -157.246824 0.0008 BFGS: 97 14:35:07 -157.246820 0.0006 BFGS: 98 14:35:07 -157.246819 0.0002 BFGS: 99 14:35:07 -157.246819 0.0000 BFGS: 100 14:35:07 -157.246819 0.0000 BFGS: 101 14:35:08 -157.246819 0.0000 BFGS: 102 14:35:08 -157.246819 0.0000 BFGS: 103 14:35:08 -157.246819 0.0000 BFGS: 104 14:35:08 -157.246819 0.0000 BFGS: 105 14:35:08 -157.246819 0.0000 Minimization converged after 105 steps. Maximum force component: 7.468499482724776e-09 eV/Angstrom Maximum stress component: 2.6432899204371163e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.21316137 0.98104504 0.55205706] [0.78683863 0.98104504 0.44794294] [0.71316137 0.48104504 0.55205706] [0.28683863 0.48104504 0.44794294] [0.34675346 0.19710089 0.23830393] [0.65324654 0.19710089 0.76169607] [0.84675346 0.69710089 0.23830393] [0.15324654 0.69710089 0.76169607] [0.20112278 0.94772404 0.05204693] [0.79887722 0.94772404 0.94795307] [0.70112278 0.44772404 0.05204693] [0.29887722 0.44772404 0.94795307] [0.49447995 0.8798203 0.75068186] [0.50552005 0.8798203 0.24931814] [0.99447995 0.3798203 0.75068186] [0.00552005 0.3798203 0.24931814] [0.31702956 0.99746834 0.27421695] [0.68297044 0.99746834 0.72578305] [0.81702956 0.49746834 0.27421695] [0.18297044 0.49746834 0.72578305] [0.73448307 0.87295139 0.21736531] [0.26551693 0.87295139 0.78263469] [0.23448307 0.37295139 0.21736531] [0.76551693 0.37295139 0.78263469]] cellpar = Cell([[7.055255582069682, 1.0138352337913844e-18, -0.15621672889138397], [1.6041068370996835e-18, 7.891445406249212, -3.2656923055908754e-17], [0.831704455058655, -2.1088373501183244e-17, 5.46404268266764]]) forces = [[ 1.25627749e-09 -1.36914180e-09 9.51973123e-10] [-1.25627749e-09 -1.36914180e-09 -9.51973123e-10] [ 1.25627749e-09 -1.36914180e-09 9.51973123e-10] [-1.25627749e-09 -1.36914180e-09 -9.51973123e-10] [-2.09752400e-10 -1.65277963e-09 -1.17480629e-10] [ 2.09752400e-10 -1.65277963e-09 1.17480629e-10] [-2.09752400e-10 -1.65277963e-09 -1.17480629e-10] [ 2.09752400e-10 -1.65277963e-09 1.17480629e-10] [ 2.18029758e-09 -7.30064425e-10 -1.50770341e-09] [-2.18029758e-09 -7.30064425e-10 1.50770341e-09] [ 2.18029758e-09 -7.30064425e-10 -1.50770341e-09] [-2.18029758e-09 -7.30064425e-10 1.50770341e-09] [-3.82333781e-10 1.68875386e-09 2.28842497e-10] [ 3.82333781e-10 1.68875386e-09 -2.28842497e-10] [-3.82333781e-10 1.68875386e-09 2.28842497e-10] [ 3.82333781e-10 1.68875386e-09 -2.28842497e-10] [-4.53375380e-09 -1.21684478e-09 -5.20668945e-09] [ 4.53375380e-09 -1.21684478e-09 5.20668945e-09] [-4.53375380e-09 -1.21684478e-09 -5.20668945e-09] [ 4.53375380e-09 -1.21684478e-09 5.20668945e-09] [ 1.74799678e-09 3.28006768e-09 -7.46849948e-09] [-1.74799678e-09 3.28006768e-09 7.46849948e-09] [ 1.74799678e-09 3.28006768e-09 -7.46849948e-09] [-1.74799678e-09 3.28006768e-09 7.46849948e-09]] stress = [-6.19437441e-12 8.58768905e-12 2.64328992e-10 -1.60911020e-29 7.22190301e-11 3.08399525e-30] energy per atom = -6.455937679205256 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0