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 15:07:00 -290.285199 52.4362 BFGS: 1 15:07:01 -303.794582 174.2832 BFGS: 2 15:07:01 -306.260406 57.2010 BFGS: 3 15:07:01 -309.114530 47.4721 BFGS: 4 15:07:01 -310.054233 7.7711 BFGS: 5 15:07:01 -313.655444 10.8580 BFGS: 6 15:07:01 -315.450665 5.0305 BFGS: 7 15:07:01 -315.986125 4.5642 BFGS: 8 15:07:01 -316.309702 3.5122 BFGS: 9 15:07:01 -316.411252 3.0678 BFGS: 10 15:07:01 -316.606017 0.9204 BFGS: 11 15:07:01 -316.686025 3.0912 BFGS: 12 15:07:01 -281.320349 65.5933 BFGS: 13 15:07:01 -294.839313 175.3989 BFGS: 14 15:07:01 -314.733319 51.6589 BFGS: 15 15:07:01 -315.914846 13.0630 BFGS: 16 15:07:01 -316.188977 7.3900 BFGS: 17 15:07:01 -316.309425 3.8801 BFGS: 18 15:07:01 -316.425440 1.8085 BFGS: 19 15:07:01 -316.472106 2.0043 BFGS: 20 15:07:02 -316.518669 2.1739 BFGS: 21 15:07:02 -316.549340 2.4452 BFGS: 22 15:07:02 -316.615752 4.1900 BFGS: 23 15:07:02 -316.667938 4.9306 BFGS: 24 15:07:02 -316.713473 3.9039 BFGS: 25 15:07:02 -316.747471 2.4863 BFGS: 26 15:07:02 -316.791969 1.9801 BFGS: 27 15:07:02 -312.653693 95.8276 BFGS: 28 15:07:02 -300.111411 51.5610 BFGS: 29 15:07:02 -316.145393 22.6436 BFGS: 30 15:07:02 -316.546291 3.6775 BFGS: 31 15:07:02 -316.626436 2.3837 BFGS: 32 15:07:02 -316.666814 2.0706 BFGS: 33 15:07:02 -316.691437 0.3986 BFGS: 34 15:07:02 -316.696355 0.3834 BFGS: 35 15:07:02 -316.703556 0.3769 BFGS: 36 15:07:03 -316.708513 0.4678 BFGS: 37 15:07:03 -316.717048 0.7958 BFGS: 38 15:07:03 -316.724092 0.7414 BFGS: 39 15:07:03 -316.767250 0.4019 BFGS: 40 15:07:04 -316.791656 0.5515 BFGS: 41 15:07:04 -316.827186 0.9553 BFGS: 42 15:07:05 -316.849254 1.4764 BFGS: 43 15:07:05 -316.860959 1.5406 BFGS: 44 15:07:06 -316.875677 1.3592 BFGS: 45 15:07:06 -316.886581 1.3221 BFGS: 46 15:07:07 -316.893795 1.4677 BFGS: 47 15:07:07 -316.906547 0.9346 BFGS: 48 15:07:08 -316.915706 0.3936 BFGS: 49 15:07:08 -316.921469 0.2041 BFGS: 50 15:07:08 -316.923894 0.1750 BFGS: 51 15:07:09 -316.926524 0.1426 BFGS: 52 15:07:09 -316.930208 0.1939 BFGS: 53 15:07:10 -316.934771 0.2562 BFGS: 54 15:07:10 -316.937593 0.4422 BFGS: 55 15:07:10 -316.942964 0.3145 BFGS: 56 15:07:11 -316.943445 0.3046 BFGS: 57 15:07:11 -316.946658 0.2403 BFGS: 58 15:07:11 -316.949871 0.1982 BFGS: 59 15:07:12 -316.955163 0.0934 BFGS: 60 15:07:12 -316.957657 0.1520 BFGS: 61 15:07:12 -316.958585 0.5101 BFGS: 62 15:07:13 -316.960667 0.2152 BFGS: 63 15:07:13 -316.961473 0.0849 BFGS: 64 15:07:13 -316.963112 0.2339 BFGS: 65 15:07:14 -316.964457 0.3499 BFGS: 66 15:07:14 -316.965935 0.3199 BFGS: 67 15:07:14 -316.967902 0.1890 BFGS: 68 15:07:14 -316.970958 0.1278 BFGS: 69 15:07:14 -316.974042 0.2106 BFGS: 70 15:07:14 -316.975816 0.1937 BFGS: 71 15:07:15 -316.976127 0.0969 BFGS: 72 15:07:15 -316.975771 0.0628 BFGS: 73 15:07:15 -316.975149 0.0888 BFGS: 74 15:07:15 -316.974793 0.0819 BFGS: 75 15:07:15 -316.974828 0.0899 BFGS: 76 15:07:15 -316.975056 0.0957 BFGS: 77 15:07:15 -316.975398 0.0971 BFGS: 78 15:07:16 -316.975761 0.0940 BFGS: 79 15:07:16 -316.976116 0.0883 BFGS: 80 15:07:16 -316.976498 0.0819 BFGS: 81 15:07:16 -316.977013 0.1152 BFGS: 82 15:07:16 -316.977782 0.2009 BFGS: 83 15:07:17 -316.978882 0.2563 BFGS: 84 15:07:17 -316.980235 0.2283 BFGS: 85 15:07:17 -316.981640 0.1394 BFGS: 86 15:07:17 -316.983119 0.0670 BFGS: 87 15:07:18 -316.984385 0.1862 BFGS: 88 15:07:18 -316.985742 0.3306 BFGS: 89 15:07:18 -316.986368 0.3667 BFGS: 90 15:07:18 -316.986084 0.2534 BFGS: 91 15:07:18 -316.985644 0.0795 BFGS: 92 15:07:19 -316.985387 0.0272 BFGS: 93 15:07:19 -316.985348 0.0285 BFGS: 94 15:07:19 -316.985363 0.0298 BFGS: 95 15:07:19 -316.985386 0.0303 BFGS: 96 15:07:19 -316.985402 0.0305 BFGS: 97 15:07:20 -316.985421 0.0304 BFGS: 98 15:07:20 -316.985423 0.0304 BFGS: 99 15:07:20 -316.985425 0.0303 BFGS: 100 15:07:20 -316.985425 0.0303 BFGS: 101 15:07:21 -316.985427 0.0302 BFGS: 102 15:07:21 -316.985429 0.0301 BFGS: 103 15:07:21 -316.985435 0.0300 BFGS: 104 15:07:21 -316.985444 0.0298 BFGS: 105 15:07:21 -316.985459 0.0295 BFGS: 106 15:07:22 -316.985485 0.0290 BFGS: 107 15:07:22 -316.985528 0.0282 BFGS: 108 15:07:22 -316.985603 0.0288 BFGS: 109 15:07:22 -316.985727 0.0374 BFGS: 110 15:07:22 -316.985702 0.0484 BFGS: 111 15:07:23 -316.985598 0.1088 BFGS: 112 15:07:23 -316.985748 0.1649 BFGS: 113 15:07:23 -316.986313 0.2209 BFGS: 114 15:07:23 -316.987184 0.1931 BFGS: 115 15:07:23 -316.988290 0.0789 BFGS: 116 15:07:23 -316.988849 0.0118 BFGS: 117 15:07:23 -316.989112 0.0074 BFGS: 118 15:07:24 -316.989251 0.0081 BFGS: 119 15:07:24 -316.989316 0.0069 BFGS: 120 15:07:24 -316.989334 0.0062 BFGS: 121 15:07:24 -316.989344 0.0061 BFGS: 122 15:07:24 -316.989345 0.0061 BFGS: 123 15:07:25 -316.989348 0.0067 BFGS: 124 15:07:25 -316.989348 0.0071 BFGS: 125 15:07:25 -316.989348 0.0089 BFGS: 126 15:07:25 -316.989348 0.0141 BFGS: 127 15:07:26 -316.989350 0.0231 BFGS: 128 15:07:26 -316.989357 0.0365 BFGS: 129 15:07:26 -316.989379 0.0550 BFGS: 130 15:07:26 -316.989428 0.0731 BFGS: 131 15:07:26 -316.989508 0.0743 BFGS: 132 15:07:27 -316.989578 0.0457 BFGS: 133 15:07:27 -316.989612 0.0126 BFGS: 134 15:07:27 -316.989624 0.0008 BFGS: 135 15:07:27 -316.989626 0.0001 BFGS: 136 15:07:27 -316.989626 0.0000 BFGS: 137 15:07:27 -316.989626 0.0000 BFGS: 138 15:07:28 -316.989626 0.0000 BFGS: 139 15:07:28 -316.989626 0.0000 BFGS: 140 15:07:28 -316.989626 0.0000 BFGS: 141 15:07:28 -316.989626 0.0000 Minimization converged after 141 steps. Maximum force component: 1.4426815162063861e-09 eV/Angstrom Maximum stress component: 2.3628718285369802e-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([[11.771897120878792, -4.837254333897818e-34, -3.416727392492549e-36], [7.792524800152134e-35, 11.771897120878792, 2.365760841153229e-19], [1.2975473067652062e-34, 1.0939928952146388e-19, 5.275744316387541]]) forces = [[ 4.98998218e-11 -5.58813851e-12 -6.17703553e-11] [-4.98998218e-11 5.58813851e-12 -6.17703553e-11] [-5.58813851e-12 -4.98998218e-11 6.17703553e-11] [ 5.58813851e-12 4.98998218e-11 6.17703553e-11] [-4.98998218e-11 -5.58813851e-12 6.17703553e-11] [ 4.98998218e-11 5.58813851e-12 6.17703553e-11] [ 5.58813851e-12 -4.98998218e-11 -6.17703553e-11] [-5.58813851e-12 4.98998218e-11 -6.17703553e-11] [-2.11251657e-10 -1.35363634e-10 5.31762368e-10] [ 2.11251657e-10 1.35363634e-10 5.31762368e-10] [-1.35363634e-10 2.11251657e-10 -5.31762368e-10] [ 1.35363634e-10 -2.11251657e-10 -5.31762368e-10] [ 2.11251657e-10 -1.35363634e-10 -5.31762368e-10] [-2.11251657e-10 1.35363634e-10 -5.31762368e-10] [ 1.35363634e-10 2.11251657e-10 5.31762368e-10] [-1.35363634e-10 -2.11251657e-10 5.31762368e-10] [-2.07048035e-10 2.25703996e-10 -2.61369421e-10] [ 2.07048035e-10 -2.25703996e-10 -2.61369421e-10] [ 2.25703996e-10 2.07048035e-10 2.61369421e-10] [-2.25703996e-10 -2.07048035e-10 2.61369421e-10] [ 2.07048035e-10 2.25703996e-10 2.61369421e-10] [-2.07048035e-10 -2.25703996e-10 2.61369421e-10] [-2.25703996e-10 2.07048035e-10 -2.61369421e-10] [ 2.25703996e-10 -2.07048035e-10 -2.61369421e-10] [-5.81064372e-11 -5.97835748e-10 -1.85627299e-10] [ 5.81064372e-11 5.97835748e-10 -1.85627299e-10] [-5.97835748e-10 5.81064372e-11 1.85627299e-10] [ 5.97835748e-10 -5.81064372e-11 1.85627299e-10] [ 5.81064372e-11 -5.97835748e-10 1.85627299e-10] [-5.81064372e-11 5.97835748e-10 1.85627299e-10] [ 5.97835748e-10 5.81064372e-11 -1.85627299e-10] [-5.97835748e-10 -5.81064372e-11 -1.85627299e-10] [ 9.25092003e-10 -1.44268152e-09 -9.40912649e-10] [-9.25092003e-10 1.44268152e-09 -9.40912649e-10] [-1.44268152e-09 -9.25092003e-10 9.40912649e-10] [ 1.44268152e-09 9.25092003e-10 9.40912649e-10] [-9.25092003e-10 -1.44268152e-09 9.40912649e-10] [ 9.25092003e-10 1.44268152e-09 9.40912649e-10] [ 1.44268152e-09 -9.25092003e-10 -9.40912649e-10] [-1.44268152e-09 9.25092003e-10 -9.40912649e-10] [ 9.93277555e-10 -1.20629004e-09 1.27708011e-09] [-9.93277555e-10 1.20629004e-09 1.27708011e-09] [-1.20629004e-09 -9.93277555e-10 -1.27708011e-09] [ 1.20629004e-09 9.93277555e-10 -1.27708011e-09] [-9.93277555e-10 -1.20629004e-09 -1.27708011e-09] [ 9.93277555e-10 1.20629004e-09 -1.27708011e-09] [ 1.20629004e-09 -9.93277555e-10 1.27708011e-09] [-1.20629004e-09 9.93277555e-10 1.27708011e-09]] stress = [ 2.36287183e-11 2.36287183e-11 2.11879301e-12 -1.07116912e-27 -4.06462247e-31 -5.05600779e-48] energy per atom = -6.507937439033477 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0