element(s):
['C', 'Si']
AFLOW prototype label:
AB_hP4_186_b_b
Parameter names:
['a', 'c/a', 'z1', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.0918', '1.6407271', '8.9172044e-05', '0.37591083']
model name:
Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'Si']
representative atom coordinates =  [[0.33333333 0.66666667 0.50008917]
 [0.33333333 0.66666667 0.87591083]]
spacegroup =  186
cell =  [[3.0918, 0, 0], [-1.5459, 2.6775773434207, 0], [0, 0, 5.0728]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:41:16       -9.281071       21.9304
BFGS:    1 15:41:16      -12.203555       17.6035
BFGS:    2 15:41:16      -14.420435       15.9611
BFGS:    3 15:41:16      -16.098197       13.0705
BFGS:    4 15:41:16      -17.473041       10.8692
BFGS:    5 15:41:16      -18.657554       10.5897
BFGS:    6 15:41:16      -19.753232       10.7328
BFGS:    7 15:41:16      -20.821110       10.6525
BFGS:    8 15:41:16      -21.847421       10.1910
BFGS:    9 15:41:16      -22.792018        9.1297
BFGS:   10 15:41:16      -23.586502        7.1976
BFGS:   11 15:41:16      -24.165078        4.3339
BFGS:   12 15:41:16      -24.491494        4.2063
BFGS:   13 15:41:16      -24.674899        3.8657
BFGS:   14 15:41:16      -24.901315        3.8108
BFGS:   15 15:41:16      -25.071482        3.0795
BFGS:   16 15:41:16      -25.184414        1.7973
BFGS:   17 15:41:16      -25.306858        2.4300
BFGS:   18 15:41:16      -25.526835        2.8990
BFGS:   19 15:41:16      -25.757444        2.9932
BFGS:   20 15:41:16      -25.926108        1.9114
BFGS:   21 15:41:16      -25.975573        1.2633
BFGS:   22 15:41:16      -26.004558        0.6207
BFGS:   23 15:41:16      -26.008337        0.1951
BFGS:   24 15:41:16      -26.008748        0.0158
BFGS:   25 15:41:16      -26.008751        0.0002
BFGS:   26 15:41:16      -26.008751        0.0000
BFGS:   27 15:41:16      -26.008751        0.0000
BFGS:   28 15:41:16      -26.008751        0.0000
BFGS:   29 15:41:16      -26.008751        0.0000
Minimization converged after 29 steps.
Maximum force component: 5.047722201703166e-10 eV/Angstrom
Maximum stress component: 5.347495643789683e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'Si', 'Si']
basis =  [[3.33333330e-01 6.66666670e-01 5.00440450e-01]
 [6.66666663e-01 3.33333337e-01 4.40450434e-04]
 [3.33333330e-01 6.66666670e-01 8.75559550e-01]
 [6.66666663e-01 3.33333337e-01 3.75559550e-01]]
cellpar =  Cell([[3.526140589354421, -6.218975901579762e-18, -2.85911344171647e-35], [-1.7630702946772105, 3.0537273276963623, -9.16099100835239e-35], [2.8580217329463635e-35, -1.1480208568920217e-34, 5.755781181197182]])
forces =  [[ 1.15901436e-31 -2.00747175e-31 -5.04765424e-10]
 [ 1.15901436e-31 -2.00747175e-31 -5.04765424e-10]
 [ 2.50643645e-45 -1.00679477e-44  5.04772220e-10]
 [-1.73852154e-31  3.01120763e-31  5.04772220e-10]]
stress =  [-2.82219425e-12 -2.82219425e-12  5.34749564e-11 -2.24406746e-32
 -1.29561295e-32 -2.98965677e-28]
energy per atom =  -6.502187684984862
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0