element(s):
['C', 'Fe']
AFLOW prototype label:
AB4_tI10_87_a_h
Parameter names:
['a', 'c/a', 'x2', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.7467', '0.42063527', '0.92282991', '0.71989371']
model name:
Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'Fe']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.92282991 0.71989371 0.        ]]
spacegroup =  87
cell =  [[6.7467, 0, 0], [0, 6.7467, 0], [0, 0, 2.8379]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:48:01      -45.046206         1.960796
BFGS:    1 17:48:01      -45.273408         1.735982
BFGS:    2 17:48:01      -45.539027         1.318206
BFGS:    3 17:48:01      -45.671315         0.913990
BFGS:    4 17:48:02      -45.745486         0.625794
BFGS:    5 17:48:02      -45.821435         0.767567
BFGS:    6 17:48:02      -45.905663         0.790744
BFGS:    7 17:48:02      -45.990984         0.715003
BFGS:    8 17:48:02      -46.066281         0.543983
BFGS:    9 17:48:02      -46.116399         0.262425
BFGS:   10 17:48:02      -46.126210         0.189422
BFGS:   11 17:48:02      -46.128957         0.179307
BFGS:   12 17:48:02      -46.131945         0.162024
BFGS:   13 17:48:02      -46.135606         0.163785
BFGS:   14 17:48:02      -46.143965         0.189534
BFGS:   15 17:48:02      -46.153492         0.145888
BFGS:   16 17:48:02      -46.159571         0.151932
BFGS:   17 17:48:02      -46.161449         0.162805
BFGS:   18 17:48:02      -46.162890         0.166576
BFGS:   19 17:48:02      -46.165257         0.161400
BFGS:   20 17:48:02      -46.169738         0.135396
BFGS:   21 17:48:03      -46.174300         0.121251
BFGS:   22 17:48:03      -46.178132         0.091293
BFGS:   23 17:48:03      -46.180768         0.045923
BFGS:   24 17:48:03      -46.181489         0.004824
BFGS:   25 17:48:03      -46.181501         0.001255
BFGS:   26 17:48:03      -46.181503         0.000079
BFGS:   27 17:48:03      -46.181503         0.000008
BFGS:   28 17:48:03      -46.181503         0.000000
BFGS:   29 17:48:03      -46.181503         0.000000
BFGS:   30 17:48:03      -46.181503         0.000000
Minimization converged after 30 steps.
Maximum force component: 2.192403364878742e-09 eV/Angstrom
Maximum stress component: 1.915957220326105e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [9.28800512e-01 7.15505757e-01 0.00000000e+00]
 [7.11994883e-02 2.84494243e-01 0.00000000e+00]
 [2.84494243e-01 9.28800512e-01 1.84736888e-33]
 [7.15505757e-01 7.11994883e-02 0.00000000e+00]
 [4.28800512e-01 2.15505757e-01 5.00000000e-01]
 [5.71199488e-01 7.84494243e-01 5.00000000e-01]
 [7.84494243e-01 4.28800512e-01 5.00000000e-01]
 [2.15505757e-01 5.71199488e-01 5.00000000e-01]]
cellpar =  Cell([[6.363277078380016, 3.047080734194536e-19, 1.3975720612083514e-32], [-3.047080734194545e-19, 6.363277078380015, 6.508699968521458e-18], [6.140216767411683e-32, 3.1470597411885154e-18, 2.919072577257328]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-7.01278366e-10 -2.19240336e-09 -2.24250736e-27]
 [ 7.01278366e-10  2.19240336e-09  2.24256134e-27]
 [ 2.19240336e-09 -7.01278366e-10 -7.17305002e-28]
 [-2.19240336e-09  7.01278366e-10  7.17305002e-28]
 [-7.01278366e-10 -2.19240336e-09 -2.24250736e-27]
 [ 7.01278366e-10  2.19240336e-09  2.24247138e-27]
 [ 2.19240336e-09 -7.01278366e-10 -7.17305002e-28]
 [-2.19240336e-09  7.01278366e-10  7.17305002e-28]]
stress =  [-1.91595722e-10 -1.91595722e-10 -4.31368136e-11 -3.55566870e-26
 -3.31791099e-34  1.56359498e-46]
energy per atom =  -4.6181502673653405
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0