element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_114_4e_2e Parameter names: ['a', 'c/a', '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: ['11.5822', '0.44847266', '0.13939213', '0.60833453', '0.0014858048', '0.82033515', '0.18311884', '0.20789', '0.73532794', '0.038575268', '0.82754485', '0.95594491', '0.11922585', '0.83451622', '0.19971779', '0.59751515', '0.72197188', '0.6556643', '0.57590187', '0.49003347'] 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 = [[0.13939213 0.60833453 0.0014858 ] [0.82033515 0.18311884 0.20789 ] [0.73532794 0.03857527 0.82754485] [0.95594491 0.11922585 0.83451622] [0.19971779 0.59751515 0.72197188] [0.6556643 0.57590187 0.49003347]] spacegroup = 114 cell = [[11.5822, 0, 0], [0, 11.5822, 0], [0, 0, 5.1943]] ========================================= Step Time Energy fmax BFGS: 0 17:25:32 -290.285199 52.436163 BFGS: 1 17:25:33 -303.794582 174.283150 BFGS: 2 17:25:34 -306.260406 57.200968 BFGS: 3 17:25:34 -309.114530 47.472138 BFGS: 4 17:25:35 -310.054233 7.771079 BFGS: 5 17:25:36 -313.655444 10.857969 BFGS: 6 17:25:37 -315.450665 5.030519 BFGS: 7 17:25:37 -315.986125 4.564162 BFGS: 8 17:25:38 -316.309702 3.512197 BFGS: 9 17:25:39 -316.411252 3.067840 BFGS: 10 17:25:39 -316.606017 0.920392 BFGS: 11 17:25:40 -316.686025 3.091184 BFGS: 12 17:25:41 -281.320350 65.593242 BFGS: 13 17:25:41 -294.839333 175.399174 BFGS: 14 17:25:42 -314.733315 51.658907 BFGS: 15 17:25:43 -315.914852 13.062765 BFGS: 16 17:25:44 -316.188978 7.390256 BFGS: 17 17:25:45 -316.309425 3.880147 BFGS: 18 17:25:45 -316.425440 1.808451 BFGS: 19 17:25:46 -316.472106 2.004290 BFGS: 20 17:25:46 -316.518669 2.173825 BFGS: 21 17:25:47 -316.549340 2.445185 BFGS: 22 17:25:47 -316.615751 4.190045 BFGS: 23 17:25:47 -316.667937 4.930766 BFGS: 24 17:25:48 -316.713473 3.903964 BFGS: 25 17:25:48 -316.747470 2.486296 BFGS: 26 17:25:48 -316.791964 1.979911 BFGS: 27 17:25:49 -312.654268 95.823019 BFGS: 28 17:25:49 -300.109136 51.533232 BFGS: 29 17:25:50 -316.145996 22.602343 BFGS: 30 17:25:50 -316.546336 3.671221 BFGS: 31 17:25:51 -316.626364 2.381110 BFGS: 32 17:25:51 -316.666822 2.065343 BFGS: 33 17:25:51 -316.691441 0.398623 BFGS: 34 17:25:53 -316.696344 0.383473 BFGS: 35 17:25:53 -316.703559 0.376928 BFGS: 36 17:25:54 -316.708517 0.466466 BFGS: 37 17:25:55 -316.717061 0.795599 BFGS: 38 17:25:56 -316.724114 0.741218 BFGS: 39 17:25:56 -316.767480 0.401940 BFGS: 40 17:25:57 -316.791881 0.555153 BFGS: 41 17:25:58 -316.827343 0.958765 BFGS: 42 17:25:58 -316.849291 1.480849 BFGS: 43 17:25:58 -316.860967 1.541243 BFGS: 44 17:25:59 -316.875699 1.358495 BFGS: 45 17:25:59 -316.886571 1.314074 BFGS: 46 17:25:59 -316.893848 1.463369 BFGS: 47 17:26:00 -316.906602 0.939474 BFGS: 48 17:26:00 -316.915797 0.397298 BFGS: 49 17:26:01 -316.921460 0.208355 BFGS: 50 17:26:01 -316.923909 0.170194 BFGS: 51 17:26:02 -316.926492 0.144213 BFGS: 52 17:26:02 -316.930196 0.196552 BFGS: 53 17:26:03 -316.934723 0.257131 BFGS: 54 17:26:03 -316.936998 0.440505 BFGS: 55 17:26:04 -316.942961 0.313873 BFGS: 56 17:26:05 -316.943451 0.304460 BFGS: 57 17:26:05 -316.946688 0.239191 BFGS: 58 17:26:06 -316.949852 0.193866 BFGS: 59 17:26:06 -316.955162 0.092211 BFGS: 60 17:26:07 -316.957690 0.158985 BFGS: 61 17:26:07 -316.958636 0.520157 BFGS: 62 17:26:07 -316.960707 0.216437 BFGS: 63 17:26:08 -316.961465 0.081523 BFGS: 64 17:26:08 -316.963094 0.236699 BFGS: 65 17:26:09 -316.964407 0.357878 BFGS: 66 17:26:10 -316.965871 0.327083 BFGS: 67 17:26:10 -316.967844 0.189349 BFGS: 68 17:26:11 -316.970960 0.131612 BFGS: 69 17:26:11 -316.974107 0.227367 BFGS: 70 17:26:11 -316.975931 0.204753 BFGS: 71 17:26:12 -316.976213 0.097972 BFGS: 72 17:26:13 -316.975809 0.062714 BFGS: 73 17:26:13 -316.975134 0.099334 BFGS: 74 17:26:13 -316.974750 0.089269 BFGS: 75 17:26:13 -316.974787 0.089967 BFGS: 76 17:26:14 -316.975032 0.095818 BFGS: 77 17:26:14 -316.975403 0.097201 BFGS: 78 17:26:15 -316.975801 0.093988 BFGS: 79 17:26:15 -316.976189 0.088024 BFGS: 80 17:26:16 -316.976598 0.081274 BFGS: 81 17:26:16 -316.977128 0.103775 BFGS: 82 17:26:16 -316.977892 0.180328 BFGS: 83 17:26:17 -316.978963 0.237184 BFGS: 84 17:26:17 -316.980281 0.220486 BFGS: 85 17:26:17 -316.981664 0.143019 BFGS: 86 17:26:18 -316.983138 0.067192 BFGS: 87 17:26:18 -316.984410 0.166579 BFGS: 88 17:26:19 -316.985815 0.321171 BFGS: 89 17:26:19 -316.986406 0.362646 BFGS: 90 17:26:20 -316.986090 0.255842 BFGS: 91 17:26:20 -316.985645 0.084875 BFGS: 92 17:26:21 -316.985380 0.027266 BFGS: 93 17:26:21 -316.985340 0.028497 BFGS: 94 17:26:21 -316.985355 0.029802 BFGS: 95 17:26:21 -316.985378 0.030403 BFGS: 96 17:26:21 -316.985393 0.030547 BFGS: 97 17:26:21 -316.985412 0.030562 BFGS: 98 17:26:22 -316.985413 0.030508 BFGS: 99 17:26:22 -316.985418 0.030293 BFGS: 100 17:26:22 -316.985419 0.030232 BFGS: 101 17:26:22 -316.985424 0.029958 BFGS: 102 17:26:22 -316.985432 0.029634 BFGS: 103 17:26:22 -316.985447 0.029034 BFGS: 104 17:26:23 -316.985473 0.028112 BFGS: 105 17:26:23 -316.985520 0.035863 BFGS: 106 17:26:23 -316.985607 0.049060 BFGS: 107 17:26:23 -316.985754 0.069806 BFGS: 108 17:26:23 -316.985733 0.102238 BFGS: 109 17:26:23 -316.985778 0.176509 BFGS: 110 17:26:24 -316.986272 0.241617 BFGS: 111 17:26:24 -316.987229 0.252874 BFGS: 112 17:26:25 -316.988240 0.173478 BFGS: 113 17:26:25 -316.988939 0.047367 BFGS: 114 17:26:25 -316.989145 0.007339 BFGS: 115 17:26:25 -316.989220 0.006108 BFGS: 116 17:26:25 -316.989274 0.006701 BFGS: 117 17:26:25 -316.989332 0.006951 BFGS: 118 17:26:25 -316.989364 0.006833 BFGS: 119 17:26:25 -316.989388 0.006995 BFGS: 120 17:26:25 -316.989396 0.007111 BFGS: 121 17:26:25 -316.989406 0.007641 BFGS: 122 17:26:25 -316.989408 0.007776 BFGS: 123 17:26:25 -316.989419 0.008512 BFGS: 124 17:26:25 -316.989431 0.009433 BFGS: 125 17:26:25 -316.989454 0.011226 BFGS: 126 17:26:26 -316.989490 0.016194 BFGS: 127 17:26:26 -316.989550 0.025434 BFGS: 128 17:26:26 -316.989638 0.038181 BFGS: 129 17:26:26 -316.989431 0.073681 BFGS: 130 17:26:26 -316.989563 0.055821 BFGS: 131 17:26:26 -316.989856 0.008840 BFGS: 132 17:26:26 -316.989697 0.003424 BFGS: 133 17:26:26 -316.989669 0.000770 BFGS: 134 17:26:26 -316.989640 0.000513 BFGS: 135 17:26:26 -316.989628 0.000247 BFGS: 136 17:26:26 -316.989626 0.000046 BFGS: 137 17:26:26 -316.989626 0.000004 BFGS: 138 17:26:26 -316.989626 0.000001 BFGS: 139 17:26:26 -316.989626 0.000000 BFGS: 140 17:26:26 -316.989626 0.000000 BFGS: 141 17:26:26 -316.989626 0.000000 Minimization converged after 141 steps. Maximum force component: 5.256265876925823e-09 eV/Angstrom Maximum stress component: 9.768006187903847e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.14892941 0.6262745 0.9832648 ] [0.85107059 0.3737255 0.9832648 ] [0.6262745 0.85107059 0.0167352 ] [0.3737255 0.14892941 0.0167352 ] [0.35107059 0.1262745 0.5167352 ] [0.64892941 0.8737255 0.5167352 ] [0.8737255 0.35107059 0.4832648 ] [0.1262745 0.64892941 0.4832648 ] [0.81874938 0.17550998 0.1988379 ] [0.18125062 0.82449002 0.1988379 ] [0.17550998 0.18125062 0.8011621 ] [0.82449002 0.81874938 0.8011621 ] [0.68125062 0.67550998 0.3011621 ] [0.31874938 0.32449002 0.3011621 ] [0.32449002 0.68125062 0.6988379 ] [0.67550998 0.31874938 0.6988379 ] [0.7408963 0.0240886 0.83099522] [0.2591037 0.9759114 0.83099522] [0.0240886 0.2591037 0.16900478] [0.9759114 0.7408963 0.16900478] [0.7591037 0.5240886 0.66900478] [0.2408963 0.4759114 0.66900478] [0.4759114 0.7591037 0.33099522] [0.5240886 0.2408963 0.33099522] [0.95307816 0.11521999 0.85093465] [0.04692184 0.88478001 0.85093465] [0.11521999 0.04692184 0.14906535] [0.88478001 0.95307816 0.14906535] [0.54692184 0.61521999 0.64906535] [0.45307816 0.38478001 0.64906535] [0.38478001 0.54692184 0.35093465] [0.61521999 0.45307816 0.35093465] [0.2081951 0.60835749 0.71056218] [0.7918049 0.39164251 0.71056218] [0.60835749 0.7918049 0.28943782] [0.39164251 0.2081951 0.28943782] [0.2918049 0.10835749 0.78943782] [0.7081951 0.89164251 0.78943782] [0.89164251 0.2918049 0.21056218] [0.10835749 0.7081951 0.21056218] [0.65731027 0.56996521 0.48983987] [0.34268973 0.43003479 0.48983987] [0.56996521 0.34268973 0.51016013] [0.43003479 0.65731027 0.51016013] [0.84268973 0.06996521 0.01016013] [0.15731027 0.93003479 0.01016013] [0.93003479 0.84268973 0.98983987] [0.06996521 0.15731027 0.98983987]] cellpar = Cell([[11.77189712117025, 1.6883577209503557e-34, 4.21000612873537e-37], [-1.3912619547734602e-35, 11.771897121170245, 2.715029395985925e-18], [6.699708264139284e-35, 1.2236379103008909e-18, 5.275744316294962]]) forces = [[ 5.39715441e-10 9.78235305e-11 -4.14807020e-11] [-5.39715441e-10 -9.78235305e-11 -4.14807020e-11] [ 9.78235305e-11 -5.39715441e-10 4.14807020e-11] [-9.78235305e-11 5.39715441e-10 4.14807020e-11] [-5.39715441e-10 9.78235305e-11 4.14807020e-11] [ 5.39715441e-10 -9.78235305e-11 4.14807020e-11] [-9.78235305e-11 -5.39715441e-10 -4.14807020e-11] [ 9.78235305e-11 5.39715441e-10 -4.14807020e-11] [-1.14306760e-09 -8.52838124e-10 -3.44691983e-10] [ 1.14306760e-09 8.52838124e-10 -3.44691983e-10] [-8.52838124e-10 1.14306760e-09 3.44691983e-10] [ 8.52838124e-10 -1.14306760e-09 3.44691983e-10] [ 1.14306760e-09 -8.52838124e-10 3.44691983e-10] [-1.14306760e-09 8.52838124e-10 3.44691983e-10] [ 8.52838124e-10 1.14306760e-09 -3.44691983e-10] [-8.52838124e-10 -1.14306760e-09 -3.44691983e-10] [ 9.96550419e-10 1.35198553e-09 8.47492712e-10] [-9.96550419e-10 -1.35198553e-09 8.47492712e-10] [ 1.35198553e-09 -9.96550419e-10 -8.47492712e-10] [-1.35198553e-09 9.96550419e-10 -8.47492712e-10] [-9.96550419e-10 1.35198553e-09 -8.47492712e-10] [ 9.96550419e-10 -1.35198553e-09 -8.47492712e-10] [-1.35198553e-09 -9.96550419e-10 8.47492712e-10] [ 1.35198553e-09 9.96550419e-10 8.47492712e-10] [ 8.19382173e-10 8.01496821e-10 -1.75597663e-09] [-8.19382173e-10 -8.01496821e-10 -1.75597663e-09] [ 8.01496821e-10 -8.19382173e-10 1.75597663e-09] [-8.01496821e-10 8.19382173e-10 1.75597663e-09] [-8.19382173e-10 8.01496821e-10 1.75597663e-09] [ 8.19382173e-10 -8.01496821e-10 1.75597663e-09] [-8.01496821e-10 -8.19382173e-10 -1.75597663e-09] [ 8.01496821e-10 8.19382173e-10 -1.75597663e-09] [-2.65825054e-09 4.42116999e-10 1.06399566e-09] [ 2.65825054e-09 -4.42116999e-10 1.06399566e-09] [ 4.42116999e-10 2.65825054e-09 -1.06399566e-09] [-4.42116999e-10 -2.65825054e-09 -1.06399566e-09] [ 2.65825054e-09 4.42116999e-10 -1.06399566e-09] [-2.65825054e-09 -4.42116999e-10 -1.06399566e-09] [-4.42116999e-10 2.65825054e-09 1.06399566e-09] [ 4.42116999e-10 -2.65825054e-09 1.06399566e-09] [ 5.25626588e-09 1.46615489e-09 -1.00125386e-09] [-5.25626588e-09 -1.46615489e-09 -1.00125386e-09] [ 1.46615489e-09 -5.25626588e-09 1.00125386e-09] [-1.46615489e-09 5.25626588e-09 1.00125386e-09] [-5.25626588e-09 1.46615489e-09 1.00125386e-09] [ 5.25626588e-09 -1.46615489e-09 1.00125386e-09] [-1.46615489e-09 -5.25626588e-09 -1.00125386e-09] [ 1.46615489e-09 5.25626588e-09 -1.00125386e-09]] stress = [-9.76800619e-11 -9.76800619e-11 -2.10532421e-11 1.31754182e-28 8.12924495e-31 -5.05600779e-48] energy per atom = -6.507937439041485 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0