element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC48_64_cdef_g Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3', '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: ['9.0872', '1.1380403', '0.99722687', '0.80695955', '0.38246013', '0.33281708', '0.38665552', '0.67313992', '0.13368165', '0.59041421'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.80695955 0. 0. ] [0.25 0.38246013 0.25 ] [0. 0.33281708 0.38665552] [0.67313992 0.13368165 0.59041421]] spacegroup = 64 cell = [[9.0872, 0, 0], [0, 10.3416, 0], [0, 0, 9.062]] ========================================= Step Time Energy fmax BFGS: 0 16:07:59 -311.376632 1.040403 BFGS: 1 16:07:59 -311.447011 0.576664 BFGS: 2 16:07:59 -311.488905 0.533371 BFGS: 3 16:08:00 -311.527183 0.514789 BFGS: 4 16:08:00 -311.595883 0.470125 BFGS: 5 16:08:02 -311.650987 0.388634 BFGS: 6 16:08:03 -311.689016 0.234118 BFGS: 7 16:08:03 -311.710234 0.216047 BFGS: 8 16:08:03 -311.741303 0.234343 BFGS: 9 16:08:04 -311.760523 0.290923 BFGS: 10 16:08:04 -311.766497 0.176925 BFGS: 11 16:08:04 -311.769204 0.062621 BFGS: 12 16:08:05 -311.769646 0.058052 BFGS: 13 16:08:05 -311.771988 0.036320 BFGS: 14 16:08:05 -311.773515 0.045696 BFGS: 15 16:08:06 -311.776666 0.049142 BFGS: 16 16:08:06 -311.778210 0.031026 BFGS: 17 16:08:06 -311.778373 0.017872 BFGS: 18 16:08:07 -311.778250 0.014201 BFGS: 19 16:08:07 -311.778164 0.012502 BFGS: 20 16:08:08 -311.778128 0.015091 BFGS: 21 16:08:08 -311.778195 0.015912 BFGS: 22 16:08:09 -311.778327 0.014522 BFGS: 23 16:08:09 -311.778416 0.013144 BFGS: 24 16:08:10 -311.778480 0.012311 BFGS: 25 16:08:10 -311.778597 0.014860 BFGS: 26 16:08:10 -311.778791 0.018356 BFGS: 27 16:08:11 -311.779113 0.022593 BFGS: 28 16:08:11 -311.779521 0.025098 BFGS: 29 16:08:12 -311.779789 0.021787 BFGS: 30 16:08:12 -311.779734 0.013521 BFGS: 31 16:08:13 -311.779584 0.007693 BFGS: 32 16:08:13 -311.779510 0.006516 BFGS: 33 16:08:14 -311.779435 0.005458 BFGS: 34 16:08:14 -311.779378 0.004106 BFGS: 35 16:08:14 -311.779389 0.004727 BFGS: 36 16:08:14 -311.779443 0.004245 BFGS: 37 16:08:15 -311.779472 0.003851 BFGS: 38 16:08:15 -311.779483 0.003688 BFGS: 39 16:08:15 -311.779506 0.003345 BFGS: 40 16:08:15 -311.779539 0.003095 BFGS: 41 16:08:15 -311.779593 0.004005 BFGS: 42 16:08:15 -311.779667 0.004898 BFGS: 43 16:08:16 -311.779735 0.004965 BFGS: 44 16:08:16 -311.779733 0.003294 BFGS: 45 16:08:17 -311.779668 0.001062 BFGS: 46 16:08:17 -311.779627 0.000178 BFGS: 47 16:08:18 -311.779620 0.000010 BFGS: 48 16:08:18 -311.779620 0.000001 BFGS: 49 16:08:19 -311.779620 0.000000 BFGS: 50 16:08:19 -311.779620 0.000000 BFGS: 51 16:08:19 -311.779620 0.000000 Minimization converged after 51 steps. Maximum force component: 2.8683002518507192e-09 eV/Angstrom Maximum stress component: 5.374393660072812e-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 = [[2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 1.81540466e-35] [7.50000000e-01 7.50000000e-01 1.38365756e-35] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 4.87097391e-36] [8.01686079e-01 8.58840431e-17 1.16103334e-37] [1.98313921e-01 5.00000000e-01 5.00000000e-01] [3.01686079e-01 5.00000000e-01 1.10994712e-36] [6.98313921e-01 8.58840431e-17 5.00000000e-01] [1.98313921e-01 8.58840431e-17 0.00000000e+00] [8.01686079e-01 5.00000000e-01 5.00000000e-01] [6.98313921e-01 5.00000000e-01 0.00000000e+00] [3.01686079e-01 8.58840431e-17 5.00000000e-01] [2.50000000e-01 3.86765607e-01 2.50000000e-01] [7.50000000e-01 1.13234393e-01 7.50000000e-01] [7.50000000e-01 8.86765607e-01 2.50000000e-01] [2.50000000e-01 6.13234393e-01 7.50000000e-01] [7.50000000e-01 6.13234393e-01 7.50000000e-01] [2.50000000e-01 8.86765607e-01 2.50000000e-01] [2.50000000e-01 1.13234393e-01 7.50000000e-01] [7.50000000e-01 3.86765607e-01 2.50000000e-01] [1.00000000e+00 3.36452472e-01 3.88054402e-01] [1.00000000e+00 1.63547528e-01 8.88054402e-01] [1.00000000e+00 8.36452472e-01 1.11945598e-01] [1.00000000e+00 6.63547528e-01 6.11945598e-01] [5.00000000e-01 8.36452472e-01 3.88054402e-01] [5.00000000e-01 6.63547528e-01 8.88054402e-01] [5.00000000e-01 3.36452472e-01 1.11945598e-01] [5.00000000e-01 1.63547528e-01 6.11945598e-01] [6.74110928e-01 1.32902934e-01 5.90256171e-01] [3.25889072e-01 3.67097066e-01 9.02561707e-02] [3.25889072e-01 6.32902934e-01 9.09743829e-01] [6.74110928e-01 8.67097066e-01 4.09743829e-01] [1.74110928e-01 6.32902934e-01 5.90256171e-01] [8.25889072e-01 8.67097066e-01 9.02561707e-02] [8.25889072e-01 1.32902934e-01 9.09743829e-01] [1.74110928e-01 3.67097066e-01 4.09743829e-01] [3.25889072e-01 8.67097066e-01 4.09743829e-01] [6.74110928e-01 6.32902934e-01 9.09743829e-01] [6.74110928e-01 3.67097066e-01 9.02561707e-02] [3.25889072e-01 1.32902934e-01 5.90256171e-01] [8.25889072e-01 3.67097066e-01 4.09743829e-01] [1.74110928e-01 1.32902934e-01 9.09743829e-01] [1.74110928e-01 8.67097066e-01 9.02561707e-02] [8.25889072e-01 6.32902934e-01 5.90256171e-01]] cellpar = Cell([[9.05475974664713, -1.567232468386564e-37, 0.0], [2.0620332818858682e-36, 10.273130051833382, 0.0], [0.0, 0.0, 8.979170217258025]]) forces = [[-4.57148542e-28 -2.59330262e-28 -1.81332898e-27] [ 2.28574271e-28 7.77990785e-28 1.35999674e-27] [-1.37144563e-27 -6.48325654e-28 -8.78331227e-28] [ 4.57148542e-28 -2.52847005e-27 -2.26666123e-28] [ 1.14287136e-27 4.86244240e-28 -1.13333062e-27] [ 9.14297084e-28 1.81531183e-27 2.83332654e-28] [ 3.42861407e-28 2.59330262e-28 2.26666123e-28] [ 1.14287136e-28 1.81531183e-27 -1.35999674e-27] [-1.30383670e-10 2.25673046e-48 0.00000000e+00] [ 1.30383670e-10 -2.25673046e-48 0.00000000e+00] [-1.30383670e-10 2.25673046e-48 0.00000000e+00] [ 1.30383670e-10 -2.25673046e-48 0.00000000e+00] [ 1.30383670e-10 -2.25673046e-48 0.00000000e+00] [-1.30383670e-10 2.25673046e-48 0.00000000e+00] [ 1.30383670e-10 -2.25673046e-48 0.00000000e+00] [-1.30383670e-10 2.25673046e-48 0.00000000e+00] [ 1.67412796e-31 -7.49586876e-10 0.00000000e+00] [ 1.50457853e-46 7.49586876e-10 -3.54165817e-30] [-1.50457853e-46 -7.49586876e-10 0.00000000e+00] [ 4.46434123e-31 7.49586876e-10 1.77082909e-30] [ 1.50457853e-46 7.49586876e-10 0.00000000e+00] [-1.50457853e-46 -7.49586876e-10 -1.77082909e-30] [ 1.50457853e-46 7.49586876e-10 0.00000000e+00] [-1.60437263e-31 -7.49586876e-10 -2.65624363e-30] [-8.61303208e-47 -4.29104610e-10 1.27395954e-10] [ 8.61303208e-47 4.29104610e-10 1.27395954e-10] [-8.61303208e-47 -4.29104610e-10 -1.27395954e-10] [ 8.92868246e-31 4.29104610e-10 -1.27395954e-10] [-2.23217062e-31 -4.29104610e-10 1.27395954e-10] [ 1.60437263e-31 4.29104610e-10 1.27395954e-10] [ 2.79021327e-31 -4.29104610e-10 -1.27395954e-10] [ 2.23217062e-31 4.29104610e-10 -1.27395954e-10] [ 1.34154532e-09 -2.86830025e-09 1.83906771e-09] [-1.34154532e-09 2.86830025e-09 1.83906771e-09] [-1.34154532e-09 -2.86830025e-09 -1.83906771e-09] [ 1.34154532e-09 2.86830025e-09 -1.83906771e-09] [ 1.34154532e-09 -2.86830025e-09 1.83906771e-09] [-1.34154532e-09 2.86830025e-09 1.83906771e-09] [-1.34154532e-09 -2.86830025e-09 -1.83906771e-09] [ 1.34154532e-09 2.86830025e-09 -1.83906771e-09] [-1.34154532e-09 2.86830025e-09 -1.83906771e-09] [ 1.34154532e-09 -2.86830025e-09 -1.83906771e-09] [ 1.34154532e-09 2.86830025e-09 1.83906771e-09] [-1.34154532e-09 -2.86830025e-09 1.83906771e-09] [-1.34154532e-09 2.86830025e-09 -1.83906771e-09] [ 1.34154532e-09 -2.86830025e-09 -1.83906771e-09] [ 1.34154532e-09 2.86830025e-09 1.83906771e-09] [-1.34154532e-09 -2.86830025e-09 1.83906771e-09]] stress = [-5.37439366e-11 1.22030224e-11 3.83367485e-11 0.00000000e+00 0.00000000e+00 -2.71375536e-31] energy per atom = -6.399402133573904 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0