element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP36_60_3d_cd Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8081', '1.2141438', '0.55606771', '0.72451015', '0.80771218', '0.040369478', '0.12906703', '0.60498374', '0.30737472', '0.045011411', '0.89406112', '0.36137916', '0.95104446', '0.22077286', '0.084386976', '0.05596462'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.80771218 0.04036948 0.12906703] [0.60498374 0.30737472 0.04501141] [0.89406112 0.36137916 0.95104446] [0. 0.72451015 0.25 ] [0.22077286 0.08438698 0.05596462]] spacegroup = 60 cell = [[8.8081, 0, 0], [0, 10.6943, 0], [0, 0, 4.8979]] ========================================= Step Time Energy fmax BFGS: 0 15:47:21 -234.689290 4.2976 BFGS: 1 15:47:22 -233.353646 9.6457 BFGS: 2 15:47:22 -234.716720 2.1393 BFGS: 3 15:47:23 -235.149955 0.6003 BFGS: 4 15:47:24 -235.197323 1.0379 BFGS: 5 15:47:25 -235.255757 0.3974 BFGS: 6 15:47:26 -235.286973 0.2713 BFGS: 7 15:47:27 -235.301003 0.2493 BFGS: 8 15:47:27 -235.326023 0.2216 BFGS: 9 15:47:28 -235.348547 0.2452 BFGS: 10 15:47:29 -235.378237 0.4814 BFGS: 11 15:47:31 -235.406753 0.6200 BFGS: 12 15:47:33 -235.434858 0.3799 BFGS: 13 15:47:35 -235.458281 0.4332 BFGS: 14 15:47:38 -235.484074 0.3269 BFGS: 15 15:47:39 -235.526758 0.3021 BFGS: 16 15:47:43 -235.549175 0.1648 BFGS: 17 15:47:45 -235.562423 0.0848 BFGS: 18 15:47:48 -235.567658 0.0825 BFGS: 19 15:47:49 -235.571110 0.0753 BFGS: 20 15:47:51 -235.574567 0.0636 BFGS: 21 15:47:52 -235.576562 0.0599 BFGS: 22 15:47:54 -235.578222 0.0547 BFGS: 23 15:47:54 -235.579352 0.0579 BFGS: 24 15:47:55 -235.581500 0.0672 BFGS: 25 15:47:56 -235.584343 0.0697 BFGS: 26 15:47:57 -235.586809 0.0868 BFGS: 27 15:47:58 -235.590462 0.0982 BFGS: 28 15:47:58 -235.594128 0.0862 BFGS: 29 15:47:59 -235.597156 0.0712 BFGS: 30 15:48:01 -235.598999 0.0653 BFGS: 31 15:48:02 -235.599682 0.0493 BFGS: 32 15:48:04 -235.600762 0.0400 BFGS: 33 15:48:05 -235.601792 0.0189 BFGS: 34 15:48:07 -235.601976 0.0124 BFGS: 35 15:48:09 -235.602080 0.0121 BFGS: 36 15:48:09 -235.602143 0.0092 BFGS: 37 15:48:10 -235.602174 0.0088 BFGS: 38 15:48:12 -235.602159 0.0061 BFGS: 39 15:48:13 -235.602142 0.0065 BFGS: 40 15:48:14 -235.602132 0.0068 BFGS: 41 15:48:15 -235.602127 0.0071 BFGS: 42 15:48:16 -235.602146 0.0086 BFGS: 43 15:48:17 -235.602221 0.0104 BFGS: 44 15:48:18 -235.602351 0.0081 BFGS: 45 15:48:20 -235.602455 0.0035 BFGS: 46 15:48:21 -235.602488 0.0038 BFGS: 47 15:48:22 -235.602492 0.0039 BFGS: 48 15:48:24 -235.602496 0.0039 BFGS: 49 15:48:25 -235.602501 0.0040 BFGS: 50 15:48:26 -235.602511 0.0038 BFGS: 51 15:48:28 -235.602524 0.0041 BFGS: 52 15:48:29 -235.602533 0.0042 BFGS: 53 15:48:30 -235.602531 0.0025 BFGS: 54 15:48:31 -235.602527 0.0008 BFGS: 55 15:48:32 -235.602527 0.0008 BFGS: 56 15:48:32 -235.602527 0.0008 BFGS: 57 15:48:33 -235.602527 0.0008 BFGS: 58 15:48:34 -235.602528 0.0008 BFGS: 59 15:48:34 -235.602529 0.0008 BFGS: 60 15:48:35 -235.602530 0.0007 BFGS: 61 15:48:36 -235.602532 0.0005 BFGS: 62 15:48:37 -235.602532 0.0002 BFGS: 63 15:48:38 -235.602531 0.0001 BFGS: 64 15:48:39 -235.602530 0.0000 BFGS: 65 15:48:40 -235.602530 0.0000 BFGS: 66 15:48:40 -235.602530 0.0000 BFGS: 67 15:48:42 -235.602530 0.0000 BFGS: 68 15:48:43 -235.602530 0.0000 Minimization converged after 68 steps. Maximum force component: 2.115485548129597e-09 eV/Angstrom Maximum stress component: 5.1915236789470763e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[8.10361496e-01 4.13390351e-02 1.36714933e-01] [6.89638504e-01 4.58660965e-01 6.36714933e-01] [1.89638504e-01 4.13390351e-02 3.63285067e-01] [3.10361496e-01 4.58660965e-01 8.63285067e-01] [1.89638504e-01 9.58660965e-01 8.63285067e-01] [3.10361496e-01 5.41339035e-01 3.63285067e-01] [8.10361496e-01 9.58660965e-01 6.36714933e-01] [6.89638504e-01 5.41339035e-01 1.36714933e-01] [6.10445511e-01 3.03895102e-01 5.61167583e-02] [8.89554489e-01 1.96104898e-01 5.56116758e-01] [3.89554489e-01 3.03895102e-01 4.43883242e-01] [1.10445511e-01 1.96104898e-01 9.43883242e-01] [3.89554489e-01 6.96104898e-01 9.43883242e-01] [1.10445511e-01 8.03895102e-01 4.43883242e-01] [6.10445511e-01 6.96104898e-01 5.56116758e-01] [8.89554489e-01 8.03895102e-01 5.61167583e-02] [8.96055908e-01 3.69262999e-01 9.50686119e-01] [6.03944092e-01 1.30737001e-01 4.50686119e-01] [1.03944092e-01 3.69262999e-01 5.49313881e-01] [3.96055908e-01 1.30737001e-01 4.93138808e-02] [1.03944092e-01 6.30737001e-01 4.93138808e-02] [3.96055908e-01 8.69262999e-01 5.49313881e-01] [8.96055908e-01 6.30737001e-01 4.50686119e-01] [6.03944092e-01 8.69262999e-01 9.50686119e-01] [0.00000000e+00 7.19478356e-01 2.50000000e-01] [5.00000000e-01 7.80521644e-01 7.50000000e-01] [1.36316228e-32 2.80521644e-01 7.50000000e-01] [5.00000000e-01 2.19478356e-01 2.50000000e-01] [2.19979946e-01 8.30109332e-02 4.78145332e-02] [2.80020054e-01 4.16989067e-01 5.47814533e-01] [7.80020054e-01 8.30109332e-02 4.52185467e-01] [7.19979946e-01 4.16989067e-01 9.52185467e-01] [7.80020054e-01 9.16989067e-01 9.52185467e-01] [7.19979946e-01 5.83010933e-01 4.52185467e-01] [2.19979946e-01 9.16989067e-01 5.47814533e-01] [2.80020054e-01 5.83010933e-01 4.78145332e-02]] cellpar = Cell([[8.686811472598905, 1.63333009886609e-36, 0.0], [-1.8238258541195998e-36, 10.532665790516276, 0.0], [0.0, 0.0, 4.80746081833399]]) forces = [[-9.50918080e-10 -8.97553195e-10 1.68694942e-09] [ 9.50918080e-10 8.97553195e-10 1.68694942e-09] [ 9.50918080e-10 -8.97553195e-10 -1.68694942e-09] [-9.50918080e-10 8.97553195e-10 -1.68694942e-09] [ 9.50918080e-10 8.97553195e-10 -1.68694942e-09] [-9.50918080e-10 -8.97553195e-10 -1.68694942e-09] [-9.50918080e-10 8.97553195e-10 1.68694942e-09] [ 9.50918080e-10 -8.97553195e-10 1.68694942e-09] [ 1.32494247e-09 1.47820361e-09 -8.19956028e-10] [-1.32494247e-09 -1.47820361e-09 -8.19956028e-10] [-1.32494247e-09 1.47820361e-09 8.19956028e-10] [ 1.32494247e-09 -1.47820361e-09 8.19956028e-10] [-1.32494247e-09 -1.47820361e-09 8.19956028e-10] [ 1.32494247e-09 1.47820361e-09 8.19956028e-10] [ 1.32494247e-09 -1.47820361e-09 -8.19956028e-10] [-1.32494247e-09 1.47820361e-09 -8.19956028e-10] [-2.11548555e-09 1.18293700e-10 -6.27534995e-10] [ 2.11548555e-09 -1.18293700e-10 -6.27534995e-10] [ 2.11548555e-09 1.18293700e-10 6.27534995e-10] [-2.11548555e-09 -1.18293700e-10 6.27534995e-10] [ 2.11548555e-09 -1.18293700e-10 6.27534995e-10] [-2.11548555e-09 1.18293700e-10 6.27534995e-10] [-2.11548555e-09 -1.18293700e-10 -6.27534995e-10] [ 2.11548555e-09 1.18293700e-10 -6.27534995e-10] [ 6.31768233e-47 -3.64848631e-10 0.00000000e+00] [-6.31768233e-47 3.64848631e-10 0.00000000e+00] [-6.31768233e-47 3.64848631e-10 -4.74052237e-31] [ 6.31768233e-47 -3.64848631e-10 4.74052237e-31] [-9.47701646e-10 4.62192748e-10 6.55788550e-10] [ 9.47701646e-10 -4.62192748e-10 6.55788550e-10] [ 9.47701646e-10 4.62192748e-10 -6.55788550e-10] [-9.47701646e-10 -4.62192748e-10 -6.55788550e-10] [ 9.47701646e-10 -4.62192748e-10 -6.55788550e-10] [-9.47701646e-10 4.62192748e-10 -6.55788550e-10] [-9.47701646e-10 -4.62192748e-10 6.55788550e-10] [ 9.47701646e-10 4.62192748e-10 6.55788550e-10]] stress = [3.36112028e-11 4.60157729e-11 5.19152368e-11 0.00000000e+00 0.00000000e+00 4.31093761e-33] energy per atom = -6.44850810932928 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0