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_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_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 16:43:46 -927.275629 1.348890 BFGS: 1 16:43:46 -927.662216 0.880831 BFGS: 2 16:43:47 -927.907626 0.408157 BFGS: 3 16:43:47 -927.966290 0.295994 BFGS: 4 16:43:48 -927.987993 0.251294 BFGS: 5 16:43:48 -927.998671 0.229887 BFGS: 6 16:43:49 -928.020355 0.225126 BFGS: 7 16:43:50 -928.039437 0.194588 BFGS: 8 16:43:50 -928.046209 0.153150 BFGS: 9 16:43:51 -928.052914 0.140323 BFGS: 10 16:43:52 -928.060707 0.131972 BFGS: 11 16:43:52 -928.067951 0.146683 BFGS: 12 16:43:52 -928.075377 0.087734 BFGS: 13 16:43:53 -928.076422 0.080164 BFGS: 14 16:43:53 -928.076603 0.076221 BFGS: 15 16:43:54 -928.076948 0.071813 BFGS: 16 16:43:54 -928.079770 0.065093 BFGS: 17 16:43:55 -928.080427 0.057309 BFGS: 18 16:43:55 -928.081032 0.051797 BFGS: 19 16:43:56 -928.081501 0.048171 BFGS: 20 16:43:57 -928.084461 0.043401 BFGS: 21 16:43:58 -928.085630 0.058965 BFGS: 22 16:43:58 -928.092404 0.057635 BFGS: 23 16:43:59 -928.093287 0.044271 BFGS: 24 16:44:00 -928.093409 0.039715 BFGS: 25 16:44:01 -928.093564 0.036946 BFGS: 26 16:44:02 -928.093811 0.033392 BFGS: 27 16:44:02 -928.094378 0.047268 BFGS: 28 16:44:03 -928.095721 0.078795 BFGS: 29 16:44:04 -928.089949 0.109123 BFGS: 30 16:44:05 -928.092240 0.116351 BFGS: 31 16:44:06 -928.094280 0.111569 BFGS: 32 16:44:07 -928.096393 0.099554 BFGS: 33 16:44:07 -928.098142 0.082956 BFGS: 34 16:44:08 -928.099540 0.063608 BFGS: 35 16:44:09 -928.100731 0.042811 BFGS: 36 16:44:09 -928.097136 0.032563 BFGS: 37 16:44:10 -928.097447 0.032467 BFGS: 38 16:44:11 -928.097462 0.032729 BFGS: 39 16:44:12 -928.097567 0.034442 BFGS: 40 16:44:12 -928.103275 0.037603 BFGS: 41 16:44:13 -928.103771 0.040900 BFGS: 42 16:44:14 -928.104339 0.042632 BFGS: 43 16:44:15 -928.107984 0.042375 BFGS: 44 16:44:16 -928.109093 0.039861 BFGS: 45 16:44:18 -928.110418 0.034957 BFGS: 46 16:44:19 -928.118203 0.027812 BFGS: 47 16:44:20 -928.119212 0.018239 BFGS: 48 16:44:22 -928.119815 0.005976 BFGS: 49 16:44:23 -928.119979 0.003557 BFGS: 50 16:44:24 -928.119980 0.000592 BFGS: 51 16:44:26 -928.119937 0.000195 BFGS: 52 16:44:28 -928.119969 0.000042 BFGS: 53 16:44:30 -928.119947 0.000054 BFGS: 54 16:44:31 -928.119976 0.003740 BFGS: 55 16:44:32 -928.119949 0.000019 BFGS: 56 16:44:33 -928.119961 0.000001 BFGS: 57 16:44:33 -928.119961 0.000001 BFGS: 58 16:44:33 -928.120074 0.000045 BFGS: 59 16:44:33 -928.119954 0.000001 BFGS: 60 16:44:33 -928.119962 0.000004 BFGS: 61 16:44:34 -928.119962 0.000001 BFGS: 62 16:44:35 -928.119969 0.000000 BFGS: 63 16:44:36 -928.119962 0.000000 BFGS: 64 16:44:37 -928.119960 0.000001 BFGS: 65 16:44:39 -928.119961 0.000000 BFGS: 66 16:44:39 -928.119961 0.000000 BFGS: 67 16:44:40 -928.119961 0.000000 BFGS: 68 16:44:41 -928.119961 0.000000 BFGS: 69 16:44:42 -928.119961 0.000000 BFGS: 70 16:44:43 -928.119961 0.000000 BFGS: 71 16:44:44 -928.119961 0.000000 BFGS: 72 16:44:45 -928.119962 0.000000 BFGS: 73 16:44:46 -928.119962 0.000000 BFGS: 74 16:44:47 -928.119962 0.000000 BFGS: 75 16:44:48 -928.119962 0.000000 BFGS: 76 16:44:49 -928.119962 0.000000 BFGS: 77 16:44:50 -928.119962 0.000000 BFGS: 78 16:44:51 -928.119962 0.000000 BFGS: 79 16:44:52 -928.119962 0.000000 Minimization converged after 79 steps. Maximum force component: 8.577328153719409e-09 eV/Angstrom Maximum stress component: 3.779719472231423e-10 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 3.61395515e-36] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 1.42871337e-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 7.25285539e-36] [7.89460349e-01 8.58840431e-17 0.00000000e+00] [2.10539651e-01 5.00000000e-01 5.00000000e-01] [2.89460349e-01 5.00000000e-01 0.00000000e+00] [7.10539651e-01 8.58840431e-17 5.00000000e-01] [2.10539651e-01 8.58840431e-17 3.49116818e-36] [7.89460349e-01 5.00000000e-01 5.00000000e-01] [7.10539651e-01 5.00000000e-01 3.72043675e-36] [2.89460349e-01 8.58840431e-17 5.00000000e-01] [2.50000000e-01 3.75448348e-01 2.50000000e-01] [7.50000000e-01 1.24551652e-01 7.50000000e-01] [7.50000000e-01 8.75448348e-01 2.50000000e-01] [2.50000000e-01 6.24551652e-01 7.50000000e-01] [7.50000000e-01 6.24551652e-01 7.50000000e-01] [2.50000000e-01 8.75448348e-01 2.50000000e-01] [2.50000000e-01 1.24551652e-01 7.50000000e-01] [7.50000000e-01 3.75448348e-01 2.50000000e-01] [1.00000000e+00 3.52672853e-01 4.01223354e-01] [1.00000000e+00 1.47327147e-01 9.01223354e-01] [1.00000000e+00 8.52672853e-01 9.87766463e-02] [1.00000000e+00 6.47327147e-01 5.98776646e-01] [5.00000000e-01 8.52672853e-01 4.01223354e-01] [5.00000000e-01 6.47327147e-01 9.01223354e-01] [5.00000000e-01 3.52672853e-01 9.87766463e-02] [5.00000000e-01 1.47327147e-01 5.98776646e-01] [6.79743195e-01 1.31290603e-01 5.87995460e-01] [3.20256805e-01 3.68709397e-01 8.79954597e-02] [3.20256805e-01 6.31290603e-01 9.12004540e-01] [6.79743195e-01 8.68709397e-01 4.12004540e-01] [1.79743195e-01 6.31290603e-01 5.87995460e-01] [8.20256805e-01 8.68709397e-01 8.79954597e-02] [8.20256805e-01 1.31290603e-01 9.12004540e-01] [1.79743195e-01 3.68709397e-01 4.12004540e-01] [3.20256805e-01 8.68709397e-01 4.12004540e-01] [6.79743195e-01 6.31290603e-01 9.12004540e-01] [6.79743195e-01 3.68709397e-01 8.79954597e-02] [3.20256805e-01 1.31290603e-01 5.87995460e-01] [8.20256805e-01 3.68709397e-01 4.12004540e-01] [1.79743195e-01 1.31290603e-01 9.12004540e-01] [1.79743195e-01 8.68709397e-01 8.79954597e-02] [8.20256805e-01 6.31290603e-01 5.87995460e-01]] cellpar = Cell([[8.89010132916929, 2.1479066376094306e-36, 0.0], [-4.29919966894817e-37, 10.428422099448124, 0.0], [0.0, 0.0, 9.084418153902787]]) forces = [[-2.35319023e-22 -6.90095086e-22 -2.10404728e-22] [-2.35319023e-22 1.10415214e-21 -4.50867274e-23] [-2.35319023e-22 -2.76038035e-22 9.01734549e-23] [-5.68994339e-60 1.38019017e-22 -9.01734549e-23] [-2.35319023e-22 -9.66133121e-22 2.10404728e-22] [-2.35319023e-22 -5.68546153e-59 1.50289091e-23] [ 4.70638046e-22 2.76038035e-22 -1.80346910e-22] [ 1.70698302e-59 -4.14057052e-22 1.50289091e-22] [ 6.31763484e-09 1.52638191e-45 0.00000000e+00] [-6.31763484e-09 2.05664362e-30 0.00000000e+00] [ 6.31763484e-09 1.52638191e-45 0.00000000e+00] [-6.31763484e-09 2.05664362e-30 0.00000000e+00] [-6.31763484e-09 2.05664362e-30 0.00000000e+00] [ 6.31763484e-09 1.02832181e-30 0.00000000e+00] [-6.31763484e-09 2.05664362e-30 0.00000000e+00] [ 6.31763484e-09 2.05664362e-30 0.00000000e+00] [-7.00982780e-48 1.70035004e-10 1.20231273e-22] [-1.17659511e-22 -1.70035004e-10 -2.40462546e-22] [ 1.17659511e-22 1.70035004e-10 0.00000000e+00] [-2.35319023e-22 -1.70035004e-10 -1.20231273e-22] [ 7.00982780e-48 -1.70035004e-10 -1.20231273e-22] [ 1.17659511e-22 1.70035004e-10 2.40462546e-22] [-1.17659511e-22 -1.70035004e-10 0.00000000e+00] [ 2.35319023e-22 1.70035004e-10 1.20231273e-22] [-1.54336792e-46 3.74369495e-09 2.85116759e-09] [-1.75326335e-30 -3.74369495e-09 2.85116759e-09] [-1.54336792e-46 3.74369495e-09 -2.85116759e-09] [ 1.75326335e-30 -3.74369495e-09 -2.85116759e-09] [-4.38315836e-31 3.74369495e-09 2.85116759e-09] [-8.76631673e-31 -3.74369495e-09 2.85116759e-09] [-8.76631673e-31 3.74369495e-09 -2.85116759e-09] [ 2.19157918e-30 -3.74369495e-09 -2.85116759e-09] [ 1.31634591e-10 9.21434262e-10 8.57732815e-09] [-1.31634591e-10 -9.21434262e-10 8.57732815e-09] [-1.31634591e-10 9.21434262e-10 -8.57732815e-09] [ 1.31634591e-10 -9.21434262e-10 -8.57732815e-09] [ 1.31634591e-10 9.21434262e-10 8.57732815e-09] [-1.31634591e-10 -9.21434262e-10 8.57732815e-09] [-1.31634591e-10 9.21434262e-10 -8.57732815e-09] [ 1.31634591e-10 -9.21434262e-10 -8.57732815e-09] [-1.31634591e-10 -9.21434262e-10 -8.57732815e-09] [ 1.31634591e-10 9.21434262e-10 -8.57732815e-09] [ 1.31634591e-10 -9.21434262e-10 8.57732815e-09] [-1.31634591e-10 9.21434262e-10 8.57732815e-09] [-1.31634591e-10 -9.21434262e-10 -8.57732815e-09] [ 1.31634591e-10 9.21434262e-10 -8.57732815e-09] [ 1.31634591e-10 -9.21434262e-10 8.57732815e-09] [-1.31634591e-10 9.21434262e-10 8.57732815e-09]] stress = [-6.36451887e-11 8.19741488e-11 3.77971947e-10 0.00000000e+00 0.00000000e+00 -7.27400278e-48] energy per atom = -19.335832531537744 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0