element(s):
['O', 'Ti']
AFLOW prototype label:
A2B_cF12_225_c_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.8858']
model name:
Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'Ti']
representative atom coordinates =  [[0.25 0.25 0.25]
 [0.   0.   0.  ]]
spacegroup =  225
cell =  [[4.8858, 0, 0], [0, 4.8858, 0], [0, 0, 4.8858]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:48:57      -62.917250        6.7089
BFGS:    1 14:48:58      -63.934504        6.8388
BFGS:    2 14:48:58      -64.964198        6.8739
BFGS:    3 14:48:58      -65.978388        6.5518
BFGS:    4 14:48:58      -66.898463        5.6047
BFGS:    5 14:48:58      -67.691499        5.2937
BFGS:    6 14:48:58      -68.495548        5.4193
BFGS:    7 14:48:58      -69.315532        5.5358
BFGS:    8 14:48:58      -70.162521        5.7506
BFGS:    9 14:48:58      -71.038609        5.9234
BFGS:   10 14:48:58      -71.937369        6.0528
BFGS:   11 14:48:58      -72.852131        6.1350
BFGS:   12 14:48:58      -73.775067        6.1614
BFGS:   13 14:48:58      -74.697664        6.1296
BFGS:   14 14:48:58      -75.610782        6.0349
BFGS:   15 14:48:58      -76.504887        5.8754
BFGS:   16 14:48:58      -77.370412        5.6563
BFGS:   17 14:48:58      -78.199334        5.3881
BFGS:   18 14:48:58      -78.984291        5.0692
BFGS:   19 14:48:58      -79.717510        4.6985
BFGS:   20 14:48:58      -80.381489        4.0574
BFGS:   21 14:48:58      -80.928360        3.2289
BFGS:   22 14:48:58      -81.348768        2.3723
BFGS:   23 14:48:58      -81.638971        1.4938
BFGS:   24 14:48:58      -81.792863        0.5326
BFGS:   25 14:48:58      -81.814276        0.0163
BFGS:   26 14:48:58      -81.814297        0.0001
BFGS:   27 14:48:58      -81.814297        0.0000
BFGS:   28 14:48:58      -81.814297        0.0000
Minimization converged after 28 steps.
Maximum force component: 1.1533872809842555e-30 eV/Angstrom
Maximum stress component: 2.331782750198923e-15 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[0.25 0.25 0.25]
 [0.75 0.75 0.25]
 [0.75 0.25 0.75]
 [0.25 0.75 0.75]
 [0.25 0.25 0.75]
 [0.75 0.75 0.75]
 [0.25 0.75 0.25]
 [0.75 0.25 0.25]
 [0.   0.   0.  ]
 [0.   0.5  0.5 ]
 [0.5  0.   0.5 ]
 [0.5  0.5  0.  ]]
cellpar =  Cell([[4.386276237105891, -2.2789669527530307e-32, 1.0083238726040816e-33], [-2.554673714552875e-32, 4.386276237105891, -5.152211373828158e-18], [-1.0747682385420681e-33, -5.152211373828156e-18, 4.386276237105891]])
forces =  [[-3.76202492e-31  6.03726155e-31 -4.28014811e-31]
 [ 2.25270953e-31 -4.86585259e-31  5.40650288e-32]
 [-4.95596097e-32  6.26253250e-31 -7.43394146e-32]
 [ 8.56029623e-32 -7.90701046e-31 -1.57689667e-31]
 [ 3.30021947e-31  1.04976264e-30  2.86094111e-31]
 [-3.51422687e-31 -5.85704479e-31  7.79437498e-31]
 [-1.19393605e-31 -9.32621747e-31 -2.38787211e-31]
 [ 1.21646315e-31  1.15338728e-30 -7.65921241e-32]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [-2.33178275e-15 -2.33178275e-15 -2.33178275e-15  3.98161025e-33
 -3.09652969e-33  2.13468041e-51]
energy per atom =  -6.817858053795997
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0