element(s):
['Al', 'N', 'Ti']
AFLOW prototype label:
ABC2_hP8_194_c_a_f
Parameter names:
['a', 'c/a', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.0295', '4.5587721', '0.58708212']
model name:
Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'N', 'Ti']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]
 [0.         0.         0.        ]
 [0.33333333 0.66666667 0.58708212]]
spacegroup =  194
cell =  [[3.0295, 0, 0], [-1.51475, 2.623623960765, 0], [0, 0, 13.8108]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 19:55:07      -41.253013         0.672221
BFGS:    1 19:55:07      -41.271055         0.627123
BFGS:    2 19:55:07      -41.349031         0.411995
BFGS:    3 19:55:07      -41.400927         0.264108
BFGS:    4 19:55:07      -41.427672         0.257575
BFGS:    5 19:55:07      -41.432880         0.166453
BFGS:    6 19:55:07      -41.434766         0.123706
BFGS:    7 19:55:07      -41.435694         0.110347
BFGS:    8 19:55:08      -41.436024         0.096367
BFGS:    9 19:55:08      -41.436922         0.075021
BFGS:   10 19:55:08      -41.437938         0.069144
BFGS:   11 19:55:08      -41.438711         0.035177
BFGS:   12 19:55:08      -41.438916         0.008361
BFGS:   13 19:55:08      -41.438935         0.001422
BFGS:   14 19:55:08      -41.438936         0.000093
BFGS:   15 19:55:08      -41.438936         0.000007
BFGS:   16 19:55:09      -41.438936         0.000000
BFGS:   17 19:55:09      -41.438936         0.000000
Minimization converged after 17 steps.
Maximum force component: 2.365941491333512e-09 eV/Angstrom
Maximum stress component: 2.687489853936252e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'N', 'N', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[3.33333330e-01 6.66666670e-01 2.50000000e-01]
 [6.66666663e-01 3.33333337e-01 7.50000000e-01]
 [9.99999997e-01 3.33333336e-09 0.00000000e+00]
 [9.99999997e-01 3.33333336e-09 5.00000000e-01]
 [3.33333330e-01 6.66666670e-01 5.90102185e-01]
 [6.66666663e-01 3.33333337e-01 9.01021852e-02]
 [6.66666663e-01 3.33333337e-01 4.09897815e-01]
 [3.33333330e-01 6.66666670e-01 9.09897815e-01]]
cellpar =  Cell([[2.9535169928848743, -1.2553103592023785e-17, -2.726074784317188e-37], [-1.4767584964424372, 2.5578207463473253, -8.776553826829473e-37], [6.771133553508099e-37, -6.501631989185107e-37, 13.59747868553858]])
forces =  [[ 3.03374230e-32 -1.05091916e-32  4.46938306e-31]
 [-3.64049076e-32  2.10183832e-32 -4.46938306e-31]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 1.88092023e-31  1.05091916e-32  2.36594149e-09]
 [-7.88772999e-32  1.36619491e-31  2.36594149e-09]
 [-2.85171776e-31 -1.05091916e-32 -2.36594149e-09]
 [ 3.64049076e-32 -6.30551497e-32 -2.36594149e-09]]
stress =  [ 2.68748985e-10  2.68748985e-10  2.28465598e-12 -9.45062867e-34
 -8.42260247e-47  2.06702462e-26]
energy per atom =  -5.179866963015805
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0