element(s):
['C', 'Si', 'Ti']
AFLOW prototype label:
A2BC3_hP12_194_f_b_af
Parameter names:
['a', 'c/a', 'z3', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.1226', '5.7346122', '0.57260417', '0.13633603']
model name:
Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'Si', 'Ti', 'Ti']
representative atom coordinates =  [[0.33333333 0.66666667 0.07260417]
 [0.         0.         0.25      ]
 [0.         0.         0.        ]
 [0.33333333 0.66666667 0.63633603]]
spacegroup =  194
cell =  [[3.1226, 0, 0], [-1.5613, 2.7042509258573, 0], [0, 0, 17.9069]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 16:01:04      -77.949756        2.2408
BFGS:    1 16:01:04      -78.345400        1.3682
BFGS:    2 16:01:04      -78.573650        0.4753
BFGS:    3 16:01:04      -78.586243        0.4432
BFGS:    4 16:01:04      -78.640855        0.2763
BFGS:    5 16:01:04      -78.657880        0.1924
BFGS:    6 16:01:04      -78.660849        0.1427
BFGS:    7 16:01:04      -78.666583        0.1442
BFGS:    8 16:01:04      -78.668547        0.0974
BFGS:    9 16:01:04      -78.669443        0.0190
BFGS:   10 16:01:04      -78.669495        0.0155
BFGS:   11 16:01:04      -78.669502        0.0140
BFGS:   12 16:01:04      -78.669514        0.0119
BFGS:   13 16:01:04      -78.669544        0.0124
BFGS:   14 16:01:04      -78.669593        0.0167
BFGS:   15 16:01:04      -78.669645        0.0139
BFGS:   16 16:01:04      -78.669669        0.0056
BFGS:   17 16:01:04      -78.669672        0.0008
BFGS:   18 16:01:04      -78.669673        0.0001
BFGS:   19 16:01:04      -78.669673        0.0000
BFGS:   20 16:01:04      -78.669673        0.0000
BFGS:   21 16:01:04      -78.669673        0.0000
Minimization converged after 21 steps.
Maximum force component: 2.040791750000659e-09 eV/Angstrom
Maximum stress component: 1.1797236461010006e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'Si', 'Si', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[3.33333330e-01 6.66666670e-01 6.99279125e-02]
 [6.66666663e-01 3.33333337e-01 5.69927912e-01]
 [6.66666663e-01 3.33333337e-01 9.30072088e-01]
 [3.33333330e-01 6.66666670e-01 4.30072088e-01]
 [9.99999997e-01 3.33333345e-09 2.50000000e-01]
 [9.99999997e-01 3.33333345e-09 7.50000000e-01]
 [9.99999997e-01 3.33333345e-09 2.47998933e-17]
 [9.99999997e-01 3.33333345e-09 5.00000000e-01]
 [3.33333330e-01 6.66666670e-01 6.41522873e-01]
 [6.66666663e-01 3.33333337e-01 1.41522873e-01]
 [6.66666663e-01 3.33333337e-01 3.58477127e-01]
 [3.33333330e-01 6.66666670e-01 8.58477127e-01]]
cellpar =  Cell([[3.081375169229958, -1.168142533181552e-17, 8.716043770685442e-37], [-1.540687584614979, 2.6685491751437174, 1.2157937678310883e-36], [8.107093576671311e-36, 6.416994752687952e-36, 17.708598364752266]])
forces =  [[ 5.31732339e-31 -3.94708897e-31 -1.50177245e-09]
 [-4.81091164e-31  2.19282721e-31 -1.50177245e-09]
 [-5.44392632e-31  2.41210993e-31  1.50177245e-09]
 [ 3.03847051e-31 -1.75426176e-31  1.50177245e-09]
 [-1.13942644e-31  1.09641360e-31 -1.09137664e-31]
 [ 1.13942644e-31 -1.09641360e-31 -3.56282461e-68]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 9.34285670e-46  7.39513635e-46  2.04079175e-09]
 [-2.53205876e-32  4.38565441e-32  2.04079175e-09]
 [ 2.53205876e-32 -4.38565441e-32 -2.04079175e-09]
 [-2.53205876e-32 -4.38565441e-32 -2.04079175e-09]]
stress =  [ 1.68850022e-11  1.68850022e-11 -1.17972365e-10  1.87799122e-32
  1.32520512e-32  1.50002515e-27]
energy per atom =  -6.555806054962766
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0