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 15:08:24 -234.689290 4.297562 BFGS: 1 15:08:24 -233.353646 9.645729 BFGS: 2 15:08:25 -234.716720 2.139316 BFGS: 3 15:08:25 -235.149955 0.600298 BFGS: 4 15:08:26 -235.197323 1.037900 BFGS: 5 15:08:26 -235.255757 0.397439 BFGS: 6 15:08:27 -235.286973 0.271336 BFGS: 7 15:08:27 -235.301003 0.249261 BFGS: 8 15:08:28 -235.326023 0.221593 BFGS: 9 15:08:29 -235.348547 0.245215 BFGS: 10 15:08:29 -235.378237 0.481423 BFGS: 11 15:08:30 -235.406753 0.619997 BFGS: 12 15:08:31 -235.434858 0.379879 BFGS: 13 15:08:31 -235.458281 0.433172 BFGS: 14 15:08:32 -235.484074 0.326895 BFGS: 15 15:08:32 -235.526758 0.302050 BFGS: 16 15:08:33 -235.549175 0.164823 BFGS: 17 15:08:33 -235.562423 0.084845 BFGS: 18 15:08:34 -235.567658 0.082492 BFGS: 19 15:08:34 -235.571110 0.075266 BFGS: 20 15:08:35 -235.574567 0.063607 BFGS: 21 15:08:36 -235.576562 0.059947 BFGS: 22 15:08:37 -235.578222 0.054727 BFGS: 23 15:08:38 -235.579352 0.057881 BFGS: 24 15:08:38 -235.581500 0.067172 BFGS: 25 15:08:39 -235.584343 0.069698 BFGS: 26 15:08:39 -235.586809 0.086775 BFGS: 27 15:08:40 -235.590462 0.098160 BFGS: 28 15:08:41 -235.594128 0.086185 BFGS: 29 15:08:41 -235.597156 0.071188 BFGS: 30 15:08:42 -235.598999 0.065254 BFGS: 31 15:08:42 -235.599682 0.049296 BFGS: 32 15:08:43 -235.600762 0.040020 BFGS: 33 15:08:43 -235.601792 0.018915 BFGS: 34 15:08:44 -235.601976 0.012359 BFGS: 35 15:08:44 -235.602080 0.012142 BFGS: 36 15:08:45 -235.602143 0.009174 BFGS: 37 15:08:45 -235.602174 0.008790 BFGS: 38 15:08:46 -235.602159 0.006063 BFGS: 39 15:08:46 -235.602142 0.006502 BFGS: 40 15:08:47 -235.602132 0.006813 BFGS: 41 15:08:47 -235.602127 0.007103 BFGS: 42 15:08:48 -235.602146 0.008552 BFGS: 43 15:08:48 -235.602221 0.010368 BFGS: 44 15:08:49 -235.602351 0.008116 BFGS: 45 15:08:49 -235.602455 0.003522 BFGS: 46 15:08:50 -235.602488 0.003789 BFGS: 47 15:08:50 -235.602492 0.003867 BFGS: 48 15:08:51 -235.602496 0.003935 BFGS: 49 15:08:51 -235.602501 0.003965 BFGS: 50 15:08:52 -235.602511 0.003822 BFGS: 51 15:08:52 -235.602524 0.004114 BFGS: 52 15:08:53 -235.602533 0.004214 BFGS: 53 15:08:53 -235.602531 0.002494 BFGS: 54 15:08:54 -235.602527 0.000813 BFGS: 55 15:08:54 -235.602527 0.000812 BFGS: 56 15:08:54 -235.602527 0.000801 BFGS: 57 15:08:55 -235.602527 0.000789 BFGS: 58 15:08:56 -235.602528 0.000769 BFGS: 59 15:08:56 -235.602529 0.000756 BFGS: 60 15:08:56 -235.602530 0.000682 BFGS: 61 15:08:57 -235.602532 0.000487 BFGS: 62 15:08:58 -235.602532 0.000247 BFGS: 63 15:08:58 -235.602531 0.000102 BFGS: 64 15:08:58 -235.602530 0.000024 BFGS: 65 15:08:59 -235.602530 0.000003 BFGS: 66 15:08:59 -235.602530 0.000000 BFGS: 67 15:09:00 -235.602530 0.000000 BFGS: 68 15:09:00 -235.602530 0.000000 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