element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_121_2ij_fi Parameter names: ['a', 'c/a', 'x1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.9556', '0.39637686', '0.15445561', '0.42048389', '0.6672946', '0.26609614', '0.98156786', '0.30021946', '0.2710218', '0.22266968', '0.92485531', '0.18977244'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.42048389 0.42048389 0.6672946 ] [0.26609614 0.26609614 0.98156786] [0.22266968 0.92485531 0.18977244] [0.15445561 0. 0. ] [0.30021946 0.30021946 0.2710218 ]] spacegroup = 121 cell = [[12.9556, 0, 0], [0, 12.9556, 0], [0, 0, 5.1353]] ========================================= Step Time Energy fmax BFGS: 0 19:01:54 -287.082616 31.5064 BFGS: 1 19:01:55 -314.175152 13.5011 BFGS: 2 19:01:56 -313.063807 8.4745 BFGS: 3 19:01:57 -310.052308 134.7759 BFGS: 4 19:01:59 -314.346085 6.1799 BFGS: 5 19:02:01 -314.584773 5.2512 BFGS: 6 19:02:02 -314.817880 3.6032 BFGS: 7 19:02:03 -312.777136 66.2111 BFGS: 8 19:02:04 -314.964471 4.2267 BFGS: 9 19:02:06 -315.047873 4.6788 BFGS: 10 19:02:07 -315.029522 25.3261 BFGS: 11 19:02:07 -315.184221 4.2064 BFGS: 12 19:02:08 -315.262657 2.6875 BFGS: 13 19:02:10 -315.189152 27.1138 BFGS: 14 19:02:12 -315.363904 1.6038 BFGS: 15 19:02:16 -315.406787 2.8570 BFGS: 16 19:02:18 -315.438854 9.8947 BFGS: 17 19:02:19 -315.487712 4.4315 BFGS: 18 19:02:22 -315.510483 3.8180 BFGS: 19 19:02:23 -315.525974 0.9864 BFGS: 20 19:02:25 -315.536259 1.0353 BFGS: 21 19:02:28 -315.542699 0.3501 BFGS: 22 19:02:30 -315.551666 0.4797 BFGS: 23 19:02:33 -315.557699 0.8311 BFGS: 24 19:02:34 -315.563951 0.9734 BFGS: 25 19:02:36 -315.571879 0.8948 BFGS: 26 19:02:38 -315.583196 0.3982 BFGS: 27 19:02:39 -315.589919 0.2514 BFGS: 28 19:02:41 -315.601780 1.2059 BFGS: 29 19:02:41 -315.611255 1.6109 BFGS: 30 19:02:42 -315.620925 1.5806 BFGS: 31 19:02:43 -315.630018 1.4029 BFGS: 32 19:02:44 -315.638576 1.2095 BFGS: 33 19:02:47 -315.646756 1.0302 BFGS: 34 19:02:50 -315.654668 0.8796 BFGS: 35 19:02:52 -315.662375 0.8586 BFGS: 36 19:02:55 -315.669909 0.8197 BFGS: 37 19:02:57 -315.677284 0.7661 BFGS: 38 19:02:59 -315.684499 0.7008 BFGS: 39 19:03:00 -315.691539 0.6266 BFGS: 40 19:03:01 -315.698379 0.5458 BFGS: 41 19:03:03 -315.704981 0.4608 BFGS: 42 19:03:05 -315.711300 0.3736 BFGS: 43 19:03:07 -315.717284 0.2865 BFGS: 44 19:03:09 -315.722879 0.2025 BFGS: 45 19:03:11 -315.728027 0.1327 BFGS: 46 19:03:12 -315.732672 0.1360 BFGS: 47 19:03:13 -315.736768 0.1800 BFGS: 48 19:03:14 -315.740279 0.2208 BFGS: 49 19:03:15 -315.743201 0.2593 BFGS: 50 19:03:15 -315.745588 0.3221 BFGS: 51 19:03:16 -315.747673 0.3671 BFGS: 52 19:03:16 -315.749932 0.3552 BFGS: 53 19:03:17 -315.753542 0.2745 BFGS: 54 19:03:18 -315.758038 0.1679 BFGS: 55 19:03:19 -315.760850 0.0786 BFGS: 56 19:03:20 -315.762619 0.0817 BFGS: 57 19:03:20 -315.763763 0.0668 BFGS: 58 19:03:21 -315.764210 0.0312 BFGS: 59 19:03:22 -315.764189 0.0219 BFGS: 60 19:03:24 -315.764131 0.0173 BFGS: 61 19:03:25 -315.764084 0.0172 BFGS: 62 19:03:28 -315.764059 0.0347 BFGS: 63 19:03:29 -315.764122 0.0851 BFGS: 64 19:03:30 -315.764362 0.1497 BFGS: 65 19:03:30 -315.764831 0.2053 BFGS: 66 19:03:32 -315.765534 0.2261 BFGS: 67 19:03:34 -315.766467 0.1894 BFGS: 68 19:03:36 -315.767509 0.0768 BFGS: 69 19:03:39 -315.768197 0.0644 BFGS: 70 19:03:43 -315.768228 0.1227 BFGS: 71 19:03:45 -315.767972 0.0804 BFGS: 72 19:03:46 -315.767852 0.0398 BFGS: 73 19:03:47 -315.767822 0.0151 BFGS: 74 19:03:49 -315.767832 0.0013 BFGS: 75 19:03:50 -315.767852 0.0004 BFGS: 76 19:03:52 -315.767863 0.0005 BFGS: 77 19:03:54 -315.767868 0.0005 BFGS: 78 19:03:55 -315.767873 0.0003 BFGS: 79 19:03:56 -315.767875 0.0001 BFGS: 80 19:03:58 -315.767875 0.0000 BFGS: 81 19:03:59 -315.767875 0.0000 BFGS: 82 19:04:02 -315.767875 0.0000 BFGS: 83 19:04:03 -315.767875 0.0000 BFGS: 84 19:04:04 -315.767875 0.0000 BFGS: 85 19:04:05 -315.767875 0.0000 BFGS: 86 19:04:07 -315.767875 0.0000 BFGS: 87 19:04:08 -315.767875 0.0000 BFGS: 88 19:04:08 -315.767875 0.0000 Minimization converged after 88 steps. Maximum force component: 8.55542372921078e-09 eV/Angstrom Maximum stress component: 5.2148279871167774e-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 = [[4.18528726e-01 4.18528726e-01 6.46932280e-01] [5.81471274e-01 5.81471274e-01 6.46932280e-01] [4.18528726e-01 5.81471274e-01 3.53067720e-01] [5.81471274e-01 4.18528726e-01 3.53067720e-01] [9.18528726e-01 9.18528726e-01 1.46932280e-01] [8.14712737e-02 8.14712737e-02 1.46932280e-01] [9.18528726e-01 8.14712737e-02 8.53067720e-01] [8.14712737e-02 9.18528726e-01 8.53067720e-01] [2.63417091e-01 2.63417091e-01 9.94807101e-01] [7.36582909e-01 7.36582909e-01 9.94807101e-01] [2.63417091e-01 7.36582909e-01 5.19289911e-03] [7.36582909e-01 2.63417091e-01 5.19289911e-03] [7.63417091e-01 7.63417091e-01 4.94807101e-01] [2.36582909e-01 2.36582909e-01 4.94807101e-01] [7.63417091e-01 2.36582909e-01 5.05192899e-01] [2.36582909e-01 7.63417091e-01 5.05192899e-01] [2.23515072e-01 9.22895043e-01 1.88922295e-01] [7.76484928e-01 7.71049567e-02 1.88922295e-01] [9.22895043e-01 7.76484928e-01 8.11077705e-01] [7.71049567e-02 2.23515072e-01 8.11077705e-01] [7.76484928e-01 9.22895043e-01 8.11077705e-01] [2.23515072e-01 7.71049567e-02 8.11077705e-01] [7.71049567e-02 7.76484928e-01 1.88922295e-01] [9.22895043e-01 2.23515072e-01 1.88922295e-01] [7.23515072e-01 4.22895043e-01 6.88922295e-01] [2.76484928e-01 5.77104957e-01 6.88922295e-01] [4.22895043e-01 2.76484928e-01 3.11077705e-01] [5.77104957e-01 7.23515072e-01 3.11077705e-01] [2.76484928e-01 4.22895043e-01 3.11077705e-01] [7.23515072e-01 5.77104957e-01 3.11077705e-01] [5.77104957e-01 2.76484928e-01 6.88922295e-01] [4.22895043e-01 7.23515072e-01 6.88922295e-01] [1.59891245e-01 1.00000000e+00 0.00000000e+00] [8.40108755e-01 1.00000000e+00 0.00000000e+00] [0.00000000e+00 8.40108755e-01 1.06717560e-34] [0.00000000e+00 1.59891245e-01 0.00000000e+00] [6.59891245e-01 5.00000000e-01 5.00000000e-01] [3.40108755e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.40108755e-01 5.00000000e-01] [5.00000000e-01 6.59891245e-01 5.00000000e-01] [2.98110095e-01 2.98110095e-01 2.74715362e-01] [7.01889905e-01 7.01889905e-01 2.74715362e-01] [2.98110095e-01 7.01889905e-01 7.25284638e-01] [7.01889905e-01 2.98110095e-01 7.25284638e-01] [7.98110095e-01 7.98110095e-01 7.74715362e-01] [2.01889905e-01 2.01889905e-01 7.74715362e-01] [7.98110095e-01 2.01889905e-01 2.25284638e-01] [2.01889905e-01 7.98110095e-01 2.25284638e-01]] cellpar = Cell([[12.679077103386337, -1.3582554019240926e-34, -1.6856192164901685e-36], [-1.2793331070728771e-34, 12.679077103386337, 9.368213415021558e-20], [-1.580943286165251e-35, 4.2064710905143015e-20, 5.30130111408801]]) forces = [[ 1.72013404e-10 1.72013404e-10 -9.51090394e-10] [-1.72013404e-10 -1.72013404e-10 -9.51090394e-10] [ 1.72013404e-10 -1.72013404e-10 9.51090394e-10] [-1.72013404e-10 1.72013404e-10 9.51090394e-10] [ 1.72013404e-10 1.72013404e-10 -9.51090394e-10] [-1.72013404e-10 -1.72013404e-10 -9.51090394e-10] [ 1.72013404e-10 -1.72013404e-10 9.51090394e-10] [-1.72013404e-10 1.72013404e-10 9.51090394e-10] [ 7.18412098e-11 7.18412098e-11 1.18693412e-10] [-7.18412098e-11 -7.18412098e-11 1.18693412e-10] [ 7.18412098e-11 -7.18412098e-11 -1.18693412e-10] [-7.18412098e-11 7.18412098e-11 -1.18693412e-10] [ 7.18412098e-11 7.18412098e-11 1.18693412e-10] [-7.18412098e-11 -7.18412098e-11 1.18693412e-10] [ 7.18412098e-11 -7.18412098e-11 -1.18693412e-10] [-7.18412098e-11 7.18412098e-11 -1.18693412e-10] [-1.87701642e-10 -2.30715200e-10 -8.77123995e-11] [ 1.87701642e-10 2.30715200e-10 -8.77123995e-11] [-2.30715200e-10 1.87701642e-10 8.77123995e-11] [ 2.30715200e-10 -1.87701642e-10 8.77123995e-11] [ 1.87701642e-10 -2.30715200e-10 8.77123995e-11] [-1.87701642e-10 2.30715200e-10 8.77123995e-11] [ 2.30715200e-10 1.87701642e-10 -8.77123995e-11] [-2.30715200e-10 -1.87701642e-10 -8.77123995e-11] [-1.87701642e-10 -2.30715200e-10 -8.77123995e-11] [ 1.87701642e-10 2.30715200e-10 -8.77123995e-11] [-2.30715200e-10 1.87701642e-10 8.77123995e-11] [ 2.30715200e-10 -1.87701642e-10 8.77123995e-11] [ 1.87701642e-10 -2.30715200e-10 8.77123995e-11] [-1.87701642e-10 2.30715200e-10 8.77123995e-11] [ 2.30715200e-10 1.87701642e-10 -8.77123995e-11] [-2.30715200e-10 -1.87701642e-10 -8.77123995e-11] [ 8.55542373e-09 -9.16506020e-44 -1.13740034e-45] [-8.55542373e-09 9.16511330e-44 6.69118271e-29] [ 2.00040565e-28 -8.55542373e-09 -6.32136193e-29] [-8.63251854e-44 8.55542373e-09 6.32136193e-29] [ 8.55542373e-09 -9.16508675e-44 -3.34559136e-29] [-8.55542373e-09 -8.00162259e-29 3.34559136e-29] [ 1.60032452e-28 -8.55542373e-09 -6.32136193e-29] [-8.63251854e-44 8.55542373e-09 6.32136193e-29] [ 1.02398491e-09 1.02398491e-09 7.25357607e-10] [-1.02398491e-09 -1.02398491e-09 7.25357607e-10] [ 1.02398491e-09 -1.02398491e-09 -7.25357607e-10] [-1.02398491e-09 1.02398491e-09 -7.25357607e-10] [ 1.02398491e-09 1.02398491e-09 7.25357607e-10] [-1.02398491e-09 -1.02398491e-09 7.25357607e-10] [ 1.02398491e-09 -1.02398491e-09 -7.25357607e-10] [-1.02398491e-09 1.02398491e-09 -7.25357607e-10]] stress = [-5.21482799e-11 -5.21482799e-11 2.02923440e-11 -5.52210691e-29 -1.66094814e-46 -1.33571044e-62] energy per atom = -6.48248429239484 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0