element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI96_141_cehi_gh Parameter names: ['a', 'c/a', 'z2', 'x3', 'y4', 'z4', '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: ['7.8543', '3.5067033', '0.93502464', '0.30773432', '0.5352604', '0.60301947', '0.046512373', '0.94304335', '0.3287433', '0.031106113', '0.41853463'] 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. 0.25 0.125 ] [0. 0. 0.06002464] [0. 0.2852604 0.72801947] [0.3287433 0.78110611 0.54353463] [0.30773432 0.30773432 0. ] [0. 0.79651237 0.06804335]] spacegroup = 141 cell = [[7.8543, 0, 0], [0, 7.8543, 0], [0, 0, 27.5427]] ========================================= Step Time Energy fmax BFGS: 0 15:07:02 -631.925548 5.9866 BFGS: 1 15:07:02 -630.028260 2.5981 BFGS: 2 15:07:02 -631.121387 2.3316 BFGS: 3 15:07:02 -628.554281 32.3723 BFGS: 4 15:07:02 -632.125675 2.2233 BFGS: 5 15:07:02 -632.515935 2.1616 BFGS: 6 15:07:03 -633.301455 1.9039 BFGS: 7 15:07:03 -633.542038 0.9526 BFGS: 8 15:07:03 -633.424211 7.9365 BFGS: 9 15:07:03 -633.755717 1.4157 BFGS: 10 15:07:03 -633.828251 0.6215 BFGS: 11 15:07:04 -633.853599 0.4230 BFGS: 12 15:07:05 -633.870078 0.6940 BFGS: 13 15:07:05 -633.903557 1.0357 BFGS: 14 15:07:06 -633.948388 1.0404 BFGS: 15 15:07:07 -633.996963 0.9351 BFGS: 16 15:07:08 -634.048819 0.8193 BFGS: 17 15:07:09 -634.102912 0.7122 BFGS: 18 15:07:10 -634.158357 0.6162 BFGS: 19 15:07:11 -634.215413 0.5305 BFGS: 20 15:07:12 -634.270958 0.4929 BFGS: 21 15:07:13 -634.327389 0.4327 BFGS: 22 15:07:13 -634.383782 0.3726 BFGS: 23 15:07:14 -634.439742 0.3599 BFGS: 24 15:07:14 -634.495068 0.3490 BFGS: 25 15:07:15 -634.549645 0.3376 BFGS: 26 15:07:16 -634.603531 0.3272 BFGS: 27 15:07:16 -634.657959 0.3135 BFGS: 28 15:07:17 -634.711287 0.3005 BFGS: 29 15:07:18 -634.763239 0.2873 BFGS: 30 15:07:18 -634.813851 0.2738 BFGS: 31 15:07:19 -634.863131 0.2601 BFGS: 32 15:07:20 -634.911068 0.2542 BFGS: 33 15:07:20 -634.957640 0.2592 BFGS: 34 15:07:21 -635.002810 0.2627 BFGS: 35 15:07:22 -635.046537 0.2648 BFGS: 36 15:07:23 -635.088769 0.2654 BFGS: 37 15:07:24 -635.129447 0.2646 BFGS: 38 15:07:25 -635.168506 0.2622 BFGS: 39 15:07:26 -635.205876 0.2583 BFGS: 40 15:07:26 -635.241480 0.2529 BFGS: 41 15:07:27 -635.275234 0.2458 BFGS: 42 15:07:27 -635.307046 0.2370 BFGS: 43 15:07:28 -635.337026 0.2265 BFGS: 44 15:07:28 -635.366835 0.2104 BFGS: 45 15:07:29 -635.393213 0.1955 BFGS: 46 15:07:29 -635.418416 0.1796 BFGS: 47 15:07:30 -635.442630 0.1609 BFGS: 48 15:07:31 -635.463526 0.1413 BFGS: 49 15:07:31 -635.481675 0.1191 BFGS: 50 15:07:32 -635.496625 0.0973 BFGS: 51 15:07:32 -635.507595 0.0915 BFGS: 52 15:07:33 -635.511624 0.0691 BFGS: 53 15:07:33 -635.510995 0.0625 BFGS: 54 15:07:34 -635.505690 0.0535 BFGS: 55 15:07:35 -635.501433 0.0613 BFGS: 56 15:07:35 -635.499724 0.0650 BFGS: 57 15:07:36 -635.499420 0.0659 BFGS: 58 15:07:36 -635.500057 0.0659 BFGS: 59 15:07:36 -635.502200 0.0633 BFGS: 60 15:07:37 -635.506221 0.0577 BFGS: 61 15:07:37 -635.511355 0.0495 BFGS: 62 15:07:38 -635.516546 0.0680 BFGS: 63 15:07:38 -635.521125 0.0851 BFGS: 64 15:07:38 -635.525253 0.0980 BFGS: 65 15:07:39 -635.528983 0.1075 BFGS: 66 15:07:39 -635.532310 0.1135 BFGS: 67 15:07:39 -635.535192 0.1160 BFGS: 68 15:07:40 -635.537574 0.1149 BFGS: 69 15:07:40 -635.539397 0.1102 BFGS: 70 15:07:41 -635.540599 0.1015 BFGS: 71 15:07:42 -635.541117 0.0888 BFGS: 72 15:07:42 -635.540871 0.0713 BFGS: 73 15:07:42 -635.539728 0.0481 BFGS: 74 15:07:43 -635.537342 0.0295 BFGS: 75 15:07:43 -635.535918 0.0247 BFGS: 76 15:07:44 -635.534554 0.0219 BFGS: 77 15:07:44 -635.534866 0.0221 BFGS: 78 15:07:45 -635.535658 0.0165 BFGS: 79 15:07:45 -635.536336 0.0088 BFGS: 80 15:07:45 -635.536721 0.0036 BFGS: 81 15:07:45 -635.536563 0.0012 BFGS: 82 15:07:46 -635.536330 0.0005 BFGS: 83 15:07:46 -635.536238 0.0001 BFGS: 84 15:07:46 -635.536211 0.0001 BFGS: 85 15:07:46 -635.536211 0.0000 BFGS: 86 15:07:47 -635.536213 0.0000 BFGS: 87 15:07:47 -635.536214 0.0000 BFGS: 88 15:07:47 -635.536214 0.0000 BFGS: 89 15:07:47 -635.536214 0.0000 BFGS: 90 15:07:47 -635.536214 0.0000 BFGS: 91 15:07:47 -635.536214 0.0000 BFGS: 92 15:07:47 -635.536214 0.0000 BFGS: 93 15:07:48 -635.536214 0.0000 Minimization converged after 93 steps. Maximum force component: 9.545579130937635e-09 eV/Angstrom Maximum stress component: 3.8589317583095426e-11 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.18674151e-32 2.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 5.00000000e-01 3.75000000e-01] [7.50000000e-01 7.99612432e-33 8.75000000e-01] [2.50000000e-01 7.03658940e-32 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [3.43294073e-33 7.50000000e-01 1.25000000e-01] [1.06231599e-32 7.94614854e-33 6.09430037e-02] [5.00000000e-01 5.00000000e-01 5.60943004e-01] [0.00000000e+00 5.00000000e-01 3.10943004e-01] [5.00000000e-01 7.51635686e-32 8.10943004e-01] [5.00000000e-01 4.95759708e-32 6.89056996e-01] [8.00741023e-33 5.00000000e-01 1.89056996e-01] [5.00000000e-01 5.00000000e-01 4.39056996e-01] [0.00000000e+00 4.95759708e-32 9.39056996e-01] [0.00000000e+00 2.84796116e-01 7.29083547e-01] [5.00000000e-01 2.15203884e-01 2.29083547e-01] [7.15203884e-01 5.00000000e-01 9.79083547e-01] [7.84796116e-01 0.00000000e+00 4.79083547e-01] [5.00000000e-01 2.84796116e-01 2.09164533e-02] [0.00000000e+00 2.15203884e-01 5.20916453e-01] [7.84796116e-01 5.00000000e-01 7.70916453e-01] [7.15203884e-01 0.00000000e+00 2.70916453e-01] [2.84796116e-01 4.13799434e-32 2.70916453e-01] [2.15203884e-01 5.00000000e-01 7.70916453e-01] [2.15203884e-01 8.79573675e-33 4.79083547e-01] [2.84796116e-01 5.00000000e-01 9.79083547e-01] [5.00000000e-01 7.84796116e-01 2.29083547e-01] [0.00000000e+00 7.15203884e-01 7.29083547e-01] [1.94941123e-32 7.84796116e-01 5.20916453e-01] [5.00000000e-01 7.15203884e-01 2.09164533e-02] [3.32222268e-01 7.77288194e-01 5.42452646e-01] [1.67777732e-01 7.22711806e-01 4.24526455e-02] [2.22711806e-01 8.32222268e-01 7.92452646e-01] [2.77288194e-01 6.67777732e-01 2.92452646e-01] [1.67777732e-01 7.77288194e-01 2.07547354e-01] [3.32222268e-01 7.22711806e-01 7.07547354e-01] [2.77288194e-01 8.32222268e-01 9.57547354e-01] [2.22711806e-01 6.67777732e-01 4.57547354e-01] [6.67777732e-01 7.22711806e-01 7.07547354e-01] [8.32222268e-01 7.77288194e-01 2.07547354e-01] [7.77288194e-01 6.67777732e-01 4.57547354e-01] [7.22711806e-01 8.32222268e-01 9.57547354e-01] [8.32222268e-01 7.22711806e-01 4.24526455e-02] [6.67777732e-01 7.77288194e-01 5.42452646e-01] [7.22711806e-01 6.67777732e-01 2.92452646e-01] [7.77288194e-01 8.32222268e-01 7.92452646e-01] [8.32222268e-01 2.77288194e-01 4.24526455e-02] [6.67777732e-01 2.22711806e-01 5.42452646e-01] [7.22711806e-01 3.32222268e-01 2.92452646e-01] [7.77288194e-01 1.67777732e-01 7.92452646e-01] [6.67777732e-01 2.77288194e-01 7.07547354e-01] [8.32222268e-01 2.22711806e-01 2.07547354e-01] [7.77288194e-01 3.32222268e-01 4.57547354e-01] [7.22711806e-01 1.67777732e-01 9.57547354e-01] [1.67777732e-01 2.22711806e-01 2.07547354e-01] [3.32222268e-01 2.77288194e-01 7.07547354e-01] [2.77288194e-01 1.67777732e-01 9.57547354e-01] [2.22711806e-01 3.32222268e-01 4.57547354e-01] [3.32222268e-01 2.22711806e-01 5.42452646e-01] [1.67777732e-01 2.77288194e-01 4.24526455e-02] [2.22711806e-01 1.67777732e-01 7.92452646e-01] [2.77288194e-01 3.32222268e-01 2.92452646e-01] [3.07292669e-01 3.07292669e-01 2.18012529e-32] [1.92707331e-01 1.92707331e-01 5.00000000e-01] [6.92707331e-01 8.07292669e-01 2.50000000e-01] [8.07292669e-01 6.92707331e-01 7.50000000e-01] [1.92707331e-01 3.07292669e-01 7.50000000e-01] [3.07292669e-01 1.92707331e-01 2.50000000e-01] [8.07292669e-01 8.07292669e-01 5.00000000e-01] [6.92707331e-01 6.92707331e-01 0.00000000e+00] [6.92707331e-01 1.92707331e-01 2.50000000e-01] [8.07292669e-01 3.07292669e-01 7.50000000e-01] [3.07292669e-01 6.92707331e-01 2.07822345e-32] [1.92707331e-01 8.07292669e-01 5.00000000e-01] [8.07292669e-01 1.92707331e-01 5.00000000e-01] [6.92707331e-01 3.07292669e-01 4.40617817e-33] [1.92707331e-01 6.92707331e-01 7.50000000e-01] [3.07292669e-01 8.07292669e-01 2.50000000e-01] [2.71841495e-32 7.97703791e-01 6.81258087e-02] [5.00000000e-01 7.02296209e-01 5.68125809e-01] [2.02296209e-01 5.00000000e-01 3.18125809e-01] [2.97703791e-01 4.87763584e-32 8.18125809e-01] [5.00000000e-01 7.97703791e-01 6.81874191e-01] [2.52958270e-34 7.02296209e-01 1.81874191e-01] [2.97703791e-01 5.00000000e-01 4.31874191e-01] [2.02296209e-01 7.11655064e-32 9.31874191e-01] [7.97703791e-01 6.79670567e-32 9.31874191e-01] [7.02296209e-01 5.00000000e-01 4.31874191e-01] [7.02296209e-01 0.00000000e+00 8.18125809e-01] [7.97703791e-01 5.00000000e-01 3.18125809e-01] [5.00000000e-01 2.97703791e-01 5.68125809e-01] [0.00000000e+00 2.02296209e-01 6.81258087e-02] [0.00000000e+00 2.97703791e-01 1.81874191e-01] [5.00000000e-01 2.02296209e-01 6.81874191e-01]] cellpar = Cell([[7.7074537305028, -3.4527640027149914e-36, -1.3314749907173962e-38], [-2.71631587636474e-36, 7.7074537305028015, -1.0969045647207589e-17], [1.4123417663972272e-37, -3.872984860551057e-17, 26.83779319784336]]) forces = [[ 7.60013616e-31 1.56428613e-44 -1.08396983e-26] [ 7.12512765e-31 -7.78253943e-28 1.10759056e-45] [ 1.36194440e-27 -4.56008170e-30 1.62595475e-26] [ 3.89126971e-28 4.56008170e-30 -2.16793967e-26] [-1.16738091e-27 -3.42006127e-30 -1.62595475e-26] [-5.83690457e-28 -7.60013616e-31 -5.41984917e-27] [ 1.04501872e-30 1.56428613e-44 -1.08396983e-26] [ 1.04501872e-30 -7.78253943e-28 1.10759056e-45] [-1.99503574e-30 1.22022262e-27 -8.48711422e-10] [ 2.66004766e-30 1.22782276e-27 -8.48711422e-10] [-4.56008170e-30 1.23086281e-27 -8.48711422e-10] [ 3.80006808e-30 1.23314285e-27 -8.48711422e-10] [ 4.18007489e-30 -1.22402269e-27 8.48711422e-10] [ 3.80006808e-30 -1.22630273e-27 8.48711422e-10] [ 9.50017020e-32 -1.22630273e-27 8.48711422e-10] [ 4.46635303e-48 -1.21946261e-27 8.48711422e-10] [-7.60013616e-31 4.32277339e-10 -4.67024794e-09] [-4.18007489e-30 -4.32277339e-10 -4.67024794e-09] [-4.32277339e-10 6.74119472e-27 -4.67024794e-09] [ 4.32277339e-10 6.73055453e-27 -4.67024794e-09] [ 2.28004085e-30 4.32277339e-10 4.67024794e-09] [ 2.28004085e-30 -4.32277339e-10 4.67024794e-09] [ 4.32277339e-10 -6.73663464e-27 4.67024794e-09] [-4.32277339e-10 -6.73815467e-27 4.67024794e-09] [ 4.32277339e-10 -6.73815467e-27 4.67024794e-09] [-4.32277339e-10 -6.73511462e-27 4.67024794e-09] [-4.32277339e-10 6.73815467e-27 -4.67024794e-09] [ 4.32277339e-10 6.74423478e-27 -4.67024794e-09] [ 3.04005446e-30 4.32277339e-10 -4.67024794e-09] [ 3.80006808e-30 -4.32277339e-10 -4.67024794e-09] [-1.27769036e-46 4.32277339e-10 4.67024794e-09] [ 1.76923497e-46 -4.32277339e-10 4.67024794e-09] [-5.55426520e-10 -1.29066210e-09 4.69256056e-09] [ 5.55426520e-10 1.29066210e-09 4.69256056e-09] [ 1.29066210e-09 -5.55426520e-10 4.69256056e-09] [-1.29066210e-09 5.55426520e-10 4.69256056e-09] [ 5.55426520e-10 -1.29066210e-09 -4.69256056e-09] [-5.55426520e-10 1.29066210e-09 -4.69256056e-09] [-1.29066210e-09 -5.55426520e-10 -4.69256056e-09] [ 1.29066210e-09 5.55426520e-10 -4.69256056e-09] [ 5.55426520e-10 1.29066210e-09 -4.69256056e-09] [-5.55426520e-10 -1.29066210e-09 -4.69256056e-09] [-1.29066210e-09 5.55426520e-10 -4.69256056e-09] [ 1.29066210e-09 -5.55426520e-10 -4.69256056e-09] [-5.55426520e-10 1.29066210e-09 4.69256056e-09] [ 5.55426520e-10 -1.29066210e-09 4.69256056e-09] [ 1.29066210e-09 5.55426520e-10 4.69256056e-09] [-1.29066210e-09 -5.55426520e-10 4.69256056e-09] [-5.55426520e-10 -1.29066210e-09 4.69256056e-09] [ 5.55426520e-10 1.29066210e-09 4.69256056e-09] [ 1.29066210e-09 -5.55426520e-10 4.69256056e-09] [-1.29066210e-09 5.55426520e-10 4.69256056e-09] [ 5.55426520e-10 -1.29066210e-09 -4.69256056e-09] [-5.55426520e-10 1.29066210e-09 -4.69256056e-09] [-1.29066210e-09 -5.55426520e-10 -4.69256056e-09] [ 1.29066210e-09 5.55426520e-10 -4.69256056e-09] [ 5.55426520e-10 1.29066210e-09 -4.69256056e-09] [-5.55426520e-10 -1.29066210e-09 -4.69256056e-09] [-1.29066210e-09 5.55426520e-10 -4.69256056e-09] [ 1.29066210e-09 -5.55426520e-10 -4.69256056e-09] [-5.55426520e-10 1.29066210e-09 4.69256056e-09] [ 5.55426520e-10 -1.29066210e-09 4.69256056e-09] [ 1.29066210e-09 5.55426520e-10 4.69256056e-09] [-1.29066210e-09 -5.55426520e-10 4.69256056e-09] [ 1.99619482e-09 1.99619482e-09 7.99876632e-27] [-1.99619482e-09 -1.99619482e-09 2.84093202e-27] [-1.99619482e-09 1.99619482e-09 2.57891715e-27] [ 1.99619482e-09 -1.99619482e-09 3.26501025e-26] [-1.99619482e-09 1.99619482e-09 5.28884174e-27] [ 1.99619482e-09 -1.99619482e-09 8.26078120e-27] [ 1.99619482e-09 1.99619482e-09 7.99876632e-27] [-1.99619482e-09 -1.99619482e-09 2.84093202e-27] [-1.99619482e-09 -1.99619482e-09 -1.07086909e-26] [ 1.99619482e-09 1.99619482e-09 -5.55085661e-27] [ 1.99619482e-09 -1.99619482e-09 2.84093202e-27] [-1.99619482e-09 1.99619482e-09 -2.45203287e-26] [ 1.99619482e-09 -1.99619482e-09 -7.99876632e-27] [-1.99619482e-09 1.99619482e-09 -2.45203287e-26] [-1.99619482e-09 -1.99619482e-09 -5.28884174e-27] [ 1.99619482e-09 1.99619482e-09 -2.84093202e-27] [-1.52002723e-30 -9.54557913e-09 -2.65947979e-09] [-5.32009531e-30 9.54557913e-09 -2.65947979e-09] [ 9.54557913e-09 3.83639798e-27 -2.65947979e-09] [-9.54557913e-09 3.83259791e-27 -2.65947979e-09] [ 1.52002723e-30 -9.54557913e-09 2.65947979e-09] [ 3.80006808e-30 9.54557913e-09 2.65947979e-09] [-9.54557913e-09 -3.84247808e-27 2.65947979e-09] [ 9.54557913e-09 -3.84247808e-27 2.65947979e-09] [-9.54557913e-09 -3.83943803e-27 2.65947979e-09] [ 9.54557913e-09 -3.84095806e-27 2.65947979e-09] [ 9.54557913e-09 3.84399811e-27 -2.65947979e-09] [-9.54557913e-09 3.82879784e-27 -2.65947979e-09] [-3.04005446e-30 -9.54557913e-09 -2.65947979e-09] [-1.61502893e-30 9.54557913e-09 -2.65947979e-09] [ 2.99255361e-30 -9.54557913e-09 2.65947979e-09] [ 4.56008170e-30 9.54557913e-09 2.65947979e-09]] stress = [ 3.85893176e-11 3.85893176e-11 -9.05268097e-14 6.13936790e-28 -2.08852897e-49 -1.10472517e-63] energy per atom = -6.5241557933975765 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0