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 17:15:36 -631.925548 5.986629 BFGS: 1 17:15:37 -630.028260 2.598106 BFGS: 2 17:15:38 -631.121387 2.331562 BFGS: 3 17:15:39 -628.554281 32.372347 BFGS: 4 17:15:39 -632.125675 2.223326 BFGS: 5 17:15:40 -632.515935 2.161621 BFGS: 6 17:15:41 -633.301455 1.903946 BFGS: 7 17:15:42 -633.542038 0.952553 BFGS: 8 17:15:43 -633.424211 7.936539 BFGS: 9 17:15:44 -633.755717 1.415680 BFGS: 10 17:15:45 -633.828251 0.621524 BFGS: 11 17:15:46 -633.853599 0.422955 BFGS: 12 17:15:47 -633.870078 0.693954 BFGS: 13 17:15:47 -633.903557 1.035679 BFGS: 14 17:15:47 -633.948388 1.040403 BFGS: 15 17:15:47 -633.996963 0.935091 BFGS: 16 17:15:48 -634.048819 0.819276 BFGS: 17 17:15:48 -634.102912 0.712169 BFGS: 18 17:15:48 -634.158357 0.616193 BFGS: 19 17:15:48 -634.215413 0.530471 BFGS: 20 17:15:49 -634.270958 0.492871 BFGS: 21 17:15:49 -634.327389 0.432651 BFGS: 22 17:15:49 -634.383782 0.372575 BFGS: 23 17:15:49 -634.439742 0.359887 BFGS: 24 17:15:49 -634.495068 0.348981 BFGS: 25 17:15:49 -634.549645 0.337611 BFGS: 26 17:15:50 -634.603531 0.327233 BFGS: 27 17:15:50 -634.657959 0.313486 BFGS: 28 17:15:50 -634.711287 0.300514 BFGS: 29 17:15:50 -634.763239 0.287261 BFGS: 30 17:15:51 -634.813851 0.273779 BFGS: 31 17:15:52 -634.863131 0.260081 BFGS: 32 17:15:52 -634.911068 0.254159 BFGS: 33 17:15:53 -634.957640 0.259151 BFGS: 34 17:15:54 -635.002810 0.262695 BFGS: 35 17:15:54 -635.046537 0.264789 BFGS: 36 17:15:55 -635.088769 0.265420 BFGS: 37 17:15:56 -635.129447 0.264574 BFGS: 38 17:15:56 -635.168506 0.262227 BFGS: 39 17:15:57 -635.205876 0.258348 BFGS: 40 17:15:58 -635.241480 0.252898 BFGS: 41 17:15:59 -635.275234 0.245821 BFGS: 42 17:16:00 -635.307046 0.237048 BFGS: 43 17:16:00 -635.337026 0.226486 BFGS: 44 17:16:01 -635.366835 0.210362 BFGS: 45 17:16:01 -635.393213 0.195514 BFGS: 46 17:16:02 -635.418416 0.179609 BFGS: 47 17:16:03 -635.442630 0.160858 BFGS: 48 17:16:03 -635.463526 0.141277 BFGS: 49 17:16:04 -635.481675 0.119107 BFGS: 50 17:16:05 -635.496625 0.097305 BFGS: 51 17:16:05 -635.507595 0.091467 BFGS: 52 17:16:06 -635.511624 0.069061 BFGS: 53 17:16:07 -635.510995 0.062543 BFGS: 54 17:16:08 -635.505690 0.053490 BFGS: 55 17:16:08 -635.501433 0.061265 BFGS: 56 17:16:09 -635.499724 0.065043 BFGS: 57 17:16:10 -635.499420 0.065918 BFGS: 58 17:16:10 -635.500057 0.065877 BFGS: 59 17:16:11 -635.502200 0.063306 BFGS: 60 17:16:12 -635.506221 0.057668 BFGS: 61 17:16:12 -635.511355 0.049474 BFGS: 62 17:16:13 -635.516546 0.067971 BFGS: 63 17:16:13 -635.521125 0.085142 BFGS: 64 17:16:14 -635.525253 0.098043 BFGS: 65 17:16:15 -635.528983 0.107472 BFGS: 66 17:16:15 -635.532310 0.113456 BFGS: 67 17:16:16 -635.535192 0.115981 BFGS: 68 17:16:17 -635.537574 0.114928 BFGS: 69 17:16:18 -635.539397 0.110173 BFGS: 70 17:16:19 -635.540599 0.101542 BFGS: 71 17:16:20 -635.541117 0.088757 BFGS: 72 17:16:22 -635.540871 0.071304 BFGS: 73 17:16:24 -635.539728 0.048063 BFGS: 74 17:16:26 -635.537342 0.029503 BFGS: 75 17:16:28 -635.535918 0.024708 BFGS: 76 17:16:30 -635.534554 0.021930 BFGS: 77 17:16:31 -635.534866 0.022148 BFGS: 78 17:16:32 -635.535658 0.016526 BFGS: 79 17:16:33 -635.536336 0.008837 BFGS: 80 17:16:34 -635.536721 0.003575 BFGS: 81 17:16:35 -635.536563 0.001232 BFGS: 82 17:16:36 -635.536330 0.000534 BFGS: 83 17:16:37 -635.536238 0.000134 BFGS: 84 17:16:38 -635.536211 0.000063 BFGS: 85 17:16:39 -635.536211 0.000020 BFGS: 86 17:16:40 -635.536213 0.000008 BFGS: 87 17:16:41 -635.536214 0.000004 BFGS: 88 17:16:42 -635.536214 0.000002 BFGS: 89 17:16:43 -635.536214 0.000002 BFGS: 90 17:16:43 -635.536214 0.000001 BFGS: 91 17:16:44 -635.536214 0.000000 BFGS: 92 17:16:45 -635.536214 0.000000 BFGS: 93 17:16:46 -635.536214 0.000000 Minimization converged after 93 steps. Maximum force component: 5.440473067989008e-09 eV/Angstrom Maximum stress component: 2.621539966440017e-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', '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 = [[0.00000000e+00 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 2.63872103e-32 8.75000000e-01] [2.50000000e-01 1.71916673e-32 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [0.00000000e+00 7.50000000e-01 1.25000000e-01] [6.96271578e-33 0.00000000e+00 6.09430037e-02] [5.00000000e-01 5.00000000e-01 5.60943004e-01] [1.34698313e-32 5.00000000e-01 3.10943004e-01] [5.00000000e-01 4.99757770e-32 8.10943004e-01] [5.00000000e-01 3.15846911e-32 6.89056996e-01] [0.00000000e+00 5.00000000e-01 1.89056996e-01] [5.00000000e-01 5.00000000e-01 4.39056996e-01] [0.00000000e+00 5.67724827e-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 4.07802340e-32 4.79083547e-01] [5.00000000e-01 2.84796116e-01 2.09164533e-02] [8.97059074e-33 2.15203884e-01 5.20916453e-01] [7.84796116e-01 5.00000000e-01 7.70916453e-01] [7.15203884e-01 9.59534918e-33 2.70916453e-01] [2.84796116e-01 0.00000000e+00 2.70916453e-01] [2.15203884e-01 5.00000000e-01 7.70916453e-01] [2.15203884e-01 5.23746143e-32 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] [3.87359852e-33 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 0.00000000e+00] [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 0.00000000e+00] [1.92707331e-01 8.07292669e-01 5.00000000e-01] [8.07292669e-01 1.92707331e-01 5.00000000e-01] [6.92707331e-01 3.07292669e-01 7.76463320e-33] [1.92707331e-01 6.92707331e-01 7.50000000e-01] [3.07292669e-01 8.07292669e-01 2.50000000e-01] [1.91318146e-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 3.39835284e-32 8.18125809e-01] [5.00000000e-01 7.97703791e-01 6.81874191e-01] [0.00000000e+00 7.02296209e-01 1.81874191e-01] [2.97703791e-01 5.00000000e-01 4.31874191e-01] [2.02296209e-01 6.63678319e-32 9.31874191e-01] [7.97703791e-01 3.43833346e-32 9.31874191e-01] [7.02296209e-01 5.00000000e-01 4.31874191e-01] [7.02296209e-01 4.07802340e-32 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([[7.707453731178533, -3.636399777035534e-36, -1.753776023515517e-36], [2.439274243861662e-36, 7.707453731178535, 8.942434715312369e-18], [1.7961975002526923e-35, 3.160413735446069e-17, 26.837793200338602]]) forces = [[-3.80006808e-31 3.89126971e-28 1.08396983e-26] [ 5.70010212e-31 -9.72817428e-28 -5.41984917e-27] [ 1.45922614e-28 4.56008170e-30 -5.41984917e-27] [-1.86411534e-66 -5.89010552e-30 -6.83388911e-48] [ 3.89126971e-28 1.99503574e-30 5.41984917e-27] [ 9.06607460e-64 -7.60013616e-31 1.35496229e-27] [-2.85005106e-31 -5.83690457e-28 -6.77216366e-46] [ 3.80006808e-31 -6.80972200e-28 -7.90085760e-46] [-3.42006127e-30 1.78639504e-27 1.51988605e-09] [-1.52002723e-30 1.79513520e-27 1.51988605e-09] [ 9.12016339e-30 1.79019511e-27 1.51988605e-09] [ 6.84012254e-30 1.78867508e-27 1.51988605e-09] [ 2.37504255e-31 -1.77860490e-27 -1.51988605e-09] [-2.88716110e-31 -1.80197532e-27 -1.51988605e-09] [-1.52002723e-30 -1.78905509e-27 -1.51988605e-09] [-3.04005446e-30 -1.78972010e-27 -1.51988605e-09] [ 7.60013616e-31 2.22113466e-09 -1.45799982e-09] [-7.60013616e-31 -2.22113466e-09 -1.45799982e-09] [-2.22113466e-09 -1.71617797e-27 -1.45799982e-09] [ 2.22113466e-09 -1.71560796e-27 -1.45799982e-09] [-9.50017020e-31 2.22113466e-09 1.45799982e-09] [ 7.60013616e-31 -2.22113466e-09 1.45799982e-09] [ 2.22113466e-09 1.71693798e-27 1.45799982e-09] [-2.22113466e-09 1.71807800e-27 1.45799982e-09] [ 2.22113466e-09 1.71617797e-27 1.45799982e-09] [-2.22113466e-09 1.71541795e-27 1.45799982e-09] [-2.22113466e-09 -1.71465794e-27 -1.45799982e-09] [ 2.22113466e-09 -1.71845801e-27 -1.45799982e-09] [ 2.28004085e-30 2.22113466e-09 -1.45799982e-09] [-3.80006808e-31 -2.22113466e-09 -1.45799982e-09] [-1.52002723e-30 2.22113466e-09 1.45799982e-09] [ 7.60013616e-31 -2.22113466e-09 1.45799982e-09] [-1.15859602e-09 -8.72909249e-10 2.34351180e-09] [ 1.15859602e-09 8.72909249e-10 2.34351180e-09] [ 8.72909249e-10 -1.15859602e-09 2.34351180e-09] [-8.72909249e-10 1.15859602e-09 2.34351180e-09] [ 1.15859602e-09 -8.72909249e-10 -2.34351180e-09] [-1.15859602e-09 8.72909249e-10 -2.34351180e-09] [-8.72909249e-10 -1.15859602e-09 -2.34351180e-09] [ 8.72909249e-10 1.15859602e-09 -2.34351180e-09] [ 1.15859602e-09 8.72909249e-10 -2.34351180e-09] [-1.15859602e-09 -8.72909249e-10 -2.34351180e-09] [-8.72909249e-10 1.15859602e-09 -2.34351180e-09] [ 8.72909249e-10 -1.15859602e-09 -2.34351180e-09] [-1.15859602e-09 8.72909249e-10 2.34351180e-09] [ 1.15859602e-09 -8.72909249e-10 2.34351180e-09] [ 8.72909249e-10 1.15859602e-09 2.34351180e-09] [-8.72909249e-10 -1.15859602e-09 2.34351180e-09] [-1.15859602e-09 -8.72909249e-10 2.34351180e-09] [ 1.15859602e-09 8.72909249e-10 2.34351180e-09] [ 8.72909249e-10 -1.15859602e-09 2.34351180e-09] [-8.72909249e-10 1.15859602e-09 2.34351180e-09] [ 1.15859602e-09 -8.72909249e-10 -2.34351180e-09] [-1.15859602e-09 8.72909249e-10 -2.34351180e-09] [-8.72909249e-10 -1.15859602e-09 -2.34351180e-09] [ 8.72909249e-10 1.15859602e-09 -2.34351180e-09] [ 1.15859602e-09 8.72909249e-10 -2.34351180e-09] [-1.15859602e-09 -8.72909249e-10 -2.34351180e-09] [-8.72909249e-10 1.15859602e-09 -2.34351180e-09] [ 8.72909249e-10 -1.15859602e-09 -2.34351180e-09] [-1.15859602e-09 8.72909249e-10 2.34351180e-09] [ 1.15859602e-09 -8.72909249e-10 2.34351180e-09] [ 8.72909249e-10 1.15859602e-09 2.34351180e-09] [-8.72909249e-10 -1.15859602e-09 2.34351180e-09] [ 5.44047307e-09 5.44047307e-09 1.71519095e-26] [-5.44047307e-09 -5.44047307e-09 -2.25717587e-26] [-5.44047307e-09 5.44047307e-09 1.71519095e-26] [ 5.44047307e-09 -5.44047307e-09 4.52748722e-27] [-5.44047307e-09 5.44047307e-09 6.31221113e-27] [ 5.44047307e-09 -5.44047307e-09 -6.31221113e-27] [ 5.44047307e-09 5.44047307e-09 -4.52748722e-27] [-5.44047307e-09 -5.44047307e-09 -2.25717587e-26] [-5.44047307e-09 -5.44047307e-09 -1.71519095e-26] [ 5.44047307e-09 5.44047307e-09 2.79916078e-26] [ 5.44047307e-09 -5.44047307e-09 -1.17320603e-26] [-5.44047307e-09 5.44047307e-09 1.17320603e-26] [ 5.44047307e-09 -5.44047307e-09 -8.92361956e-28] [-5.44047307e-09 5.44047307e-09 -9.94733639e-27] [-5.44047307e-09 -5.44047307e-09 -1.71519095e-26] [ 5.44047307e-09 5.44047307e-09 2.79916078e-26] [-5.70010212e-31 -3.11224084e-09 -5.14205507e-10] [ 6.40822753e-46 3.11224084e-09 -5.14205507e-10] [ 3.11224084e-09 -6.09190990e-28 -5.14205507e-10] [-3.11224084e-09 -6.02487433e-28 -5.14205507e-10] [-6.40822753e-46 -3.11224084e-09 5.14205507e-10] [ 1.14002042e-30 3.11224084e-09 5.14205507e-10] [-3.11224084e-09 6.04007460e-28 5.14205507e-10] [ 3.11224084e-09 6.04007460e-28 5.14205507e-10] [-3.11224084e-09 6.02487433e-28 5.14205507e-10] [ 3.11224084e-09 6.08995049e-28 5.14205507e-10] [ 3.11224084e-09 -6.07047514e-28 -5.14205507e-10] [-3.11224084e-09 -6.03247446e-28 -5.14205507e-10] [-7.60013616e-31 -3.11224084e-09 -5.14205507e-10] [ 5.70010212e-31 3.11224084e-09 -5.14205507e-10] [-6.40822753e-46 -3.11224084e-09 5.14205507e-10] [ 1.52002723e-30 3.11224084e-09 5.14205507e-10]] stress = [2.62153997e-10 2.62153997e-10 1.51432907e-10 3.80494457e-26 2.28819986e-31 7.62123652e-47] energy per atom = -6.524155793368048 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0