element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR36_167_d3e_f Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.495835', '0.43159045', '0.020579551', '0.68021076', '0.53326218', '0.13879863', '0.97185949', '0.5430304'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.22942045 0. 0.25 ] [0.56978924 0. 0.25 ] [0.71673782 0. 0.25 ] [0.25423579 0.34153244 0.38456284]] spacegroup = 167 cell = [[18.4958, 0, 0], [-9.2479, 16.017832663316, 0], [0, 0, 7.9826]] ========================================= Step Time Energy fmax BFGS: 0 14:34:36 -552.148871 16.2563 BFGS: 1 14:34:37 -581.534716 14.2579 BFGS: 2 14:34:38 -601.962364 6.6324 BFGS: 3 14:34:38 -608.776269 5.7923 BFGS: 4 14:34:40 -615.334025 4.6619 BFGS: 5 14:34:42 -620.670136 4.7124 BFGS: 6 14:34:44 -624.812020 2.8537 BFGS: 7 14:34:45 -627.762192 2.3857 BFGS: 8 14:34:46 -630.232694 2.0846 BFGS: 9 14:34:47 -632.335359 2.6646 BFGS: 10 14:34:48 -633.838422 3.3736 BFGS: 11 14:34:49 -635.722504 2.7914 BFGS: 12 14:34:49 -637.111155 1.3835 BFGS: 13 14:34:50 -637.671324 1.3936 BFGS: 14 14:34:51 -638.073514 1.5011 BFGS: 15 14:34:52 -638.409766 1.4840 BFGS: 16 14:34:53 -638.710880 1.4463 BFGS: 17 14:34:54 -638.990051 1.4005 BFGS: 18 14:34:55 -639.255367 1.3510 BFGS: 19 14:34:57 -639.512255 1.2995 BFGS: 20 14:34:57 -639.764391 1.2461 BFGS: 21 14:34:59 -640.014191 1.1909 BFGS: 22 14:34:59 -640.263158 1.1332 BFGS: 23 14:35:00 -640.512128 1.0724 BFGS: 24 14:35:01 -640.761440 1.0078 BFGS: 25 14:35:01 -641.011055 0.9387 BFGS: 26 14:35:02 -641.260625 0.8643 BFGS: 27 14:35:03 -641.509563 0.9256 BFGS: 28 14:35:03 -641.757073 1.0740 BFGS: 29 14:35:03 -642.002189 1.2274 BFGS: 30 14:35:04 -642.243803 1.3848 BFGS: 31 14:35:04 -642.480731 1.5449 BFGS: 32 14:35:05 -642.711793 1.7064 BFGS: 33 14:35:05 -642.935928 1.8674 BFGS: 34 14:35:06 -643.152316 2.0259 BFGS: 35 14:35:06 -643.460164 2.1783 BFGS: 36 14:35:07 -643.683177 2.3251 BFGS: 37 14:35:07 -643.869003 2.4553 BFGS: 38 14:35:08 -644.050716 2.5683 BFGS: 39 14:35:08 -644.229246 2.6614 BFGS: 40 14:35:09 -644.405823 2.7320 BFGS: 41 14:35:09 -644.581639 2.7775 BFGS: 42 14:35:10 -644.757555 2.7966 BFGS: 43 14:35:10 -644.933966 2.7889 BFGS: 44 14:35:10 -645.110799 2.7551 BFGS: 45 14:35:11 -645.287650 2.6972 BFGS: 46 14:35:11 -645.463986 2.6181 BFGS: 47 14:35:12 -645.639330 2.5210 BFGS: 48 14:35:12 -645.813362 2.4092 BFGS: 49 14:35:13 -645.985909 2.2857 BFGS: 50 14:35:13 -646.156850 2.1527 BFGS: 51 14:35:13 -646.325999 2.0120 BFGS: 52 14:35:14 -646.492998 1.8652 BFGS: 53 14:35:14 -646.657254 1.7134 BFGS: 54 14:35:15 -646.817926 1.5581 BFGS: 55 14:35:15 -646.973959 1.4005 BFGS: 56 14:35:16 -647.124142 1.2420 BFGS: 57 14:35:17 -647.267175 1.0840 BFGS: 58 14:35:17 -647.401716 0.9277 BFGS: 59 14:35:18 -647.526370 0.7735 BFGS: 60 14:35:18 -647.639533 0.6210 BFGS: 61 14:35:19 -647.738967 0.4672 BFGS: 62 14:35:19 -647.820738 0.3065 BFGS: 63 14:35:20 -647.875790 0.1519 BFGS: 64 14:35:20 -647.886294 0.1860 BFGS: 65 14:35:21 -647.891870 0.1903 BFGS: 66 14:35:21 -647.893761 0.1498 BFGS: 67 14:35:21 -647.893349 0.1192 BFGS: 68 14:35:22 -647.892971 0.0895 BFGS: 69 14:35:22 -647.892951 0.0709 BFGS: 70 14:35:23 -647.893503 0.0812 BFGS: 71 14:35:23 -647.894533 0.1351 BFGS: 72 14:35:24 -647.896011 0.1830 BFGS: 73 14:35:24 -647.898205 0.2245 BFGS: 74 14:35:25 -647.901434 0.2471 BFGS: 75 14:35:25 -647.905220 0.2305 BFGS: 76 14:35:25 -647.909030 0.1860 BFGS: 77 14:35:26 -647.912588 0.1268 BFGS: 78 14:35:26 -647.915000 0.0642 BFGS: 79 14:35:26 -647.915723 0.0343 BFGS: 80 14:35:26 -647.916349 0.0291 BFGS: 81 14:35:27 -647.916885 0.0244 BFGS: 82 14:35:27 -647.917058 0.0210 BFGS: 83 14:35:27 -647.917292 0.0215 BFGS: 84 14:35:28 -647.917388 0.0249 BFGS: 85 14:35:28 -647.917338 0.0237 BFGS: 86 14:35:28 -647.917178 0.0199 BFGS: 87 14:35:29 -647.916983 0.0188 BFGS: 88 14:35:29 -647.916788 0.0317 BFGS: 89 14:35:30 -647.916634 0.0566 BFGS: 90 14:35:30 -647.916656 0.0815 BFGS: 91 14:35:31 -647.917033 0.0831 BFGS: 92 14:35:31 -647.917692 0.0539 BFGS: 93 14:35:31 -647.918271 0.0155 BFGS: 94 14:35:32 -647.918568 0.0016 BFGS: 95 14:35:32 -647.918641 0.0003 BFGS: 96 14:35:33 -647.918642 0.0001 BFGS: 97 14:35:33 -647.918641 0.0000 BFGS: 98 14:35:34 -647.918641 0.0000 BFGS: 99 14:35:34 -647.918641 0.0000 BFGS: 100 14:35:34 -647.918641 0.0000 BFGS: 101 14:35:35 -647.918641 0.0000 Minimization converged after 101 steps. Maximum force component: 4.738610024261087e-09 eV/Angstrom Maximum stress component: 7.861510021316032e-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', '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', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 2.98279134e-33 3.05043977e-32] [1.00000000e+00 5.00000000e-01 1.66896453e-16] [5.00000000e-01 5.00000000e-01 1.66896453e-16] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [2.61829964e-01 0.00000000e+00 2.50000000e-01] [1.00000000e+00 2.61829964e-01 2.50000000e-01] [7.38170036e-01 7.38170036e-01 2.50000000e-01] [9.28496631e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 5.95163298e-01 5.83333333e-01] [4.04836702e-01 7.15033689e-02 5.83333333e-01] [5.95163298e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 9.28496631e-01 9.16666667e-01] [7.15033689e-02 4.04836702e-01 9.16666667e-01] [7.38170036e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 7.38170036e-01 7.50000000e-01] [2.61829964e-01 2.61829964e-01 7.50000000e-01] [4.04836702e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 7.15033689e-02 8.33333333e-02] [9.28496631e-01 5.95163298e-01 8.33333333e-02] [7.15033689e-02 6.66666667e-01 4.16666667e-01] [3.33333333e-01 4.04836702e-01 4.16666667e-01] [5.95163298e-01 9.28496631e-01 4.16666667e-01] [5.60403555e-01 0.00000000e+00 2.50000000e-01] [1.00000000e+00 5.60403555e-01 2.50000000e-01] [4.39596445e-01 4.39596445e-01 2.50000000e-01] [2.27070222e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 8.93736889e-01 5.83333333e-01] [1.06263111e-01 7.72929778e-01 5.83333333e-01] [8.93736889e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 2.27070222e-01 9.16666667e-01] [7.72929778e-01 1.06263111e-01 9.16666667e-01] [4.39596445e-01 1.00000000e+00 7.50000000e-01] [0.00000000e+00 4.39596445e-01 7.50000000e-01] [5.60403555e-01 5.60403555e-01 7.50000000e-01] [1.06263111e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 7.72929778e-01 8.33333333e-02] [2.27070222e-01 8.93736889e-01 8.33333333e-02] [7.72929778e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 1.06263111e-01 4.16666667e-01] [8.93736889e-01 2.27070222e-01 4.16666667e-01] [7.36494335e-01 0.00000000e+00 2.50000000e-01] [1.00000000e+00 7.36494335e-01 2.50000000e-01] [2.63505665e-01 2.63505665e-01 2.50000000e-01] [4.03161001e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 6.98276679e-02 5.83333333e-01] [9.30172332e-01 5.96838999e-01 5.83333333e-01] [6.98276679e-02 6.66666667e-01 9.16666667e-01] [3.33333333e-01 4.03161001e-01 9.16666667e-01] [5.96838999e-01 9.30172332e-01 9.16666667e-01] [2.63505665e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 2.63505665e-01 7.50000000e-01] [7.36494335e-01 7.36494335e-01 7.50000000e-01] [9.30172332e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 5.96838999e-01 8.33333333e-02] [4.03161001e-01 6.98276679e-02 8.33333333e-02] [5.96838999e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.30172332e-01 4.16666667e-01] [6.98276679e-02 4.03161001e-01 4.16666667e-01] [2.42892172e-01 3.25448968e-01 3.85368184e-01] [6.74551032e-01 9.17443203e-01 3.85368184e-01] [8.25567968e-02 7.57107828e-01 3.85368184e-01] [3.25448968e-01 2.42892172e-01 1.14631816e-01] [9.17443203e-01 6.74551032e-01 1.14631816e-01] [7.57107828e-01 8.25567968e-02 1.14631816e-01] [9.09558838e-01 6.58782302e-01 7.18701517e-01] [3.41217698e-01 2.50776537e-01 7.18701517e-01] [7.49223463e-01 9.04411618e-02 7.18701517e-01] [9.92115635e-01 5.76225505e-01 4.47965149e-01] [5.84109870e-01 7.88436496e-03 4.47965149e-01] [4.23774495e-01 4.15890130e-01 4.47965149e-01] [5.76225505e-01 9.92115635e-01 5.20348507e-02] [7.88436496e-03 5.84109870e-01 5.20348507e-02] [4.15890130e-01 4.23774495e-01 5.20348507e-02] [6.58782302e-01 9.09558838e-01 7.81298483e-01] [2.50776537e-01 3.41217698e-01 7.81298483e-01] [9.04411618e-02 7.49223463e-01 7.81298483e-01] [7.57107828e-01 6.74551032e-01 6.14631816e-01] [3.25448968e-01 8.25567968e-02 6.14631816e-01] [9.17443203e-01 2.42892172e-01 6.14631816e-01] [6.74551032e-01 7.57107828e-01 8.85368184e-01] [8.25567968e-02 3.25448968e-01 8.85368184e-01] [2.42892172e-01 9.17443203e-01 8.85368184e-01] [4.23774495e-01 7.88436496e-03 9.47965149e-01] [9.92115635e-01 4.15890130e-01 9.47965149e-01] [5.84109870e-01 5.76225505e-01 9.47965149e-01] [3.41217698e-01 9.04411618e-02 2.18701517e-01] [7.49223463e-01 6.58782302e-01 2.18701517e-01] [9.09558838e-01 2.50776537e-01 2.18701517e-01] [9.04411618e-02 3.41217698e-01 2.81298483e-01] [6.58782302e-01 7.49223463e-01 2.81298483e-01] [2.50776537e-01 9.09558838e-01 2.81298483e-01] [7.88436496e-03 4.23774495e-01 5.52034851e-01] [4.15890130e-01 9.92115635e-01 5.52034851e-01] [5.76225505e-01 5.84109870e-01 5.52034851e-01]] cellpar = Cell([[19.08652851616035, 6.646930966883513e-17, -1.1500148005810986e-16], [-9.543264258080177, 16.529418565050964, -1.0143934903985542e-16], [1.783471208552119e-15, 3.1302263375943918e-15, 8.08142601852825]]) forces = [[-1.28483125e-27 -7.41797666e-28 -1.08802066e-27] [ 3.21207811e-28 1.85449416e-28 2.90138842e-27] [ 2.67673176e-28 -1.94721887e-27 -1.08802066e-27] [ 6.69182941e-28 9.73609436e-28 -1.33938354e-44] [-5.35346352e-29 9.27247082e-29 3.62673553e-28] [ 1.60603906e-28 4.63623541e-28 -1.81336776e-28] [-2.86410299e-27 -1.39087062e-28 9.06683882e-28] [-1.57927174e-27 6.02710603e-28 3.80807230e-27] [-4.28277082e-28 1.11269650e-27 9.06683882e-28] [-1.98078150e-27 -2.50356712e-27 9.06683882e-28] [-1.28483125e-27 1.85449416e-27 -3.62673553e-28] [ 2.67673176e-27 1.85449416e-28 5.44010329e-28] [-1.28483125e-27 -7.41797666e-28 -7.25347106e-28] [ 6.40300697e-43 1.12381187e-42 2.90138842e-27] [ 3.21207811e-28 -2.03994358e-27 -7.25347106e-28] [ 1.17776198e-27 9.27247082e-28 -1.60123599e-44] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.58737369e-44 7.41797666e-28 -7.13282119e-45] [-9.21262443e-10 -3.30104405e-27 5.51968733e-27] [ 4.60631221e-10 -7.97836679e-10 4.89340861e-27] [ 4.60631221e-10 7.97836679e-10 -1.04414298e-26] [-9.21262443e-10 -3.25468170e-27 5.59335540e-27] [ 4.60631221e-10 -7.97836679e-10 4.90757555e-27] [ 4.60631221e-10 7.97836679e-10 -1.04116793e-26] [-9.21262443e-10 -3.30104405e-27 5.52181237e-27] [ 4.60631221e-10 -7.97836679e-10 4.89057522e-27] [ 4.60631221e-10 7.97836679e-10 -1.04428465e-26] [ 9.21262443e-10 3.16195699e-27 -5.52535411e-27] [-4.60631221e-10 7.97836679e-10 -4.93307603e-27] [-4.60631221e-10 -7.97836679e-10 1.04485133e-26] [ 9.21262443e-10 3.20831934e-27 -5.54802121e-27] [-4.60631221e-10 7.97836679e-10 -4.94724297e-27] [-4.60631221e-10 -7.97836679e-10 1.04187627e-26] [ 9.21262443e-10 3.11559463e-27 -5.52747915e-27] [-4.60631221e-10 7.97836679e-10 -4.93307603e-27] [-4.60631221e-10 -7.97836679e-10 1.04485133e-26] [-1.83873579e-09 -6.41503366e-27 9.46951498e-27] [ 9.19367896e-10 -1.59239191e-09 1.08532833e-26] [ 9.19367896e-10 1.59239191e-09 -2.28685966e-26] [-1.83873579e-09 -6.40344307e-27 1.03535318e-26] [ 9.19367896e-10 -1.59239191e-09 9.70221973e-27] [ 9.19367896e-10 1.59239191e-09 -1.94720738e-26] [-1.83873579e-09 -6.40344307e-27 1.03535318e-26] [ 9.19367896e-10 -1.59239191e-09 1.12230403e-26] [ 9.19367896e-10 1.59239191e-09 -2.30272663e-26] [ 1.83873579e-09 6.38026189e-27 -1.16455563e-26] [-9.19367896e-10 1.59239191e-09 -1.09942443e-26] [-9.19367896e-10 -1.59239191e-09 2.28912637e-26] [ 1.83873579e-09 6.38026189e-27 -1.10788789e-26] [-9.19367896e-10 1.59239191e-09 -7.38380071e-27] [-9.19367896e-10 -1.59239191e-09 2.08979758e-26] [ 1.83873579e-09 6.38026189e-27 -1.18042260e-26] [-9.19367896e-10 1.59239191e-09 -1.12230403e-26] [-9.19367896e-10 -1.59239191e-09 2.30272663e-26] [-3.64863460e-10 -1.27064606e-27 2.19237977e-27] [ 1.82431730e-10 -3.15981025e-10 1.93772650e-27] [ 1.82431730e-10 3.15981025e-10 -4.14037730e-27] [-3.64863460e-10 -1.08519665e-27 2.18140039e-27] [ 1.82431730e-10 -3.15981025e-10 1.92780965e-27] [ 1.82431730e-10 3.15981025e-10 -4.13187714e-27] [-3.64863460e-10 -1.27064606e-27 2.19556733e-27] [ 1.82431730e-10 -3.15981025e-10 1.93985154e-27] [ 1.82431730e-10 3.15981025e-10 -4.13754391e-27] [ 3.64863460e-10 1.17792136e-27 -2.21540104e-27] [-1.82431730e-10 3.15981025e-10 -1.91647610e-27] [-1.82431730e-10 -3.15981025e-10 4.14321068e-27] [ 3.64863460e-10 1.27064606e-27 -2.18140039e-27] [-1.82431730e-10 3.15981025e-10 -1.92780965e-27] [-1.82431730e-10 -3.15981025e-10 4.15135667e-27] [ 3.64863460e-10 1.08519665e-27 -2.21540104e-27] [-1.82431730e-10 3.15981025e-10 -1.91435106e-27] [-1.82431730e-10 -3.15981025e-10 4.13754391e-27] [-4.35161327e-09 -1.94000478e-09 -1.69436868e-09] [ 3.85590005e-09 -2.79860525e-09 -1.69436868e-09] [ 4.95713212e-10 4.73861002e-09 -1.69436868e-09] [ 4.95713212e-10 -4.73861002e-09 1.69436868e-09] [-4.35161327e-09 1.94000478e-09 1.69436868e-09] [ 3.85590005e-09 2.79860525e-09 1.69436868e-09] [-4.35161327e-09 -1.94000478e-09 -1.69436868e-09] [ 3.85590005e-09 -2.79860525e-09 -1.69436868e-09] [ 4.95713212e-10 4.73861002e-09 -1.69436868e-09] [ 4.95713212e-10 -4.73861002e-09 1.69436868e-09] [-4.35161327e-09 1.94000478e-09 1.69436868e-09] [ 3.85590005e-09 2.79860525e-09 1.69436868e-09] [-4.35161327e-09 -1.94000478e-09 -1.69436868e-09] [ 3.85590005e-09 -2.79860525e-09 -1.69436868e-09] [ 4.95713212e-10 4.73861002e-09 -1.69436868e-09] [ 4.95713212e-10 -4.73861002e-09 1.69436868e-09] [-4.35161327e-09 1.94000478e-09 1.69436868e-09] [ 3.85590005e-09 2.79860525e-09 1.69436868e-09] [ 4.35161327e-09 1.94000478e-09 1.69436868e-09] [-3.85590005e-09 2.79860525e-09 1.69436868e-09] [-4.95713212e-10 -4.73861002e-09 1.69436868e-09] [-4.95713212e-10 4.73861002e-09 -1.69436868e-09] [ 4.35161327e-09 -1.94000478e-09 -1.69436868e-09] [-3.85590005e-09 -2.79860525e-09 -1.69436868e-09] [ 4.35161327e-09 1.94000478e-09 1.69436868e-09] [-3.85590005e-09 2.79860525e-09 1.69436868e-09] [-4.95713212e-10 -4.73861002e-09 1.69436868e-09] [-4.95713212e-10 4.73861002e-09 -1.69436868e-09] [ 4.35161327e-09 -1.94000478e-09 -1.69436868e-09] [-3.85590005e-09 -2.79860525e-09 -1.69436868e-09] [ 4.35161327e-09 1.94000478e-09 1.69436868e-09] [-3.85590005e-09 2.79860525e-09 1.69436868e-09] [-4.95713212e-10 -4.73861002e-09 1.69436868e-09] [-4.95713212e-10 4.73861002e-09 -1.69436868e-09] [ 4.35161327e-09 -1.94000478e-09 -1.69436868e-09] [-3.85590005e-09 -2.79860525e-09 -1.69436868e-09]] stress = [-3.78916161e-11 -3.78916161e-11 -7.86151002e-11 -8.25362103e-28 2.78029737e-27 1.27716704e-27] energy per atom = -5.9032335696720155 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0