element(s):
['Si']
AFLOW prototype label:
A_cI12_229_d
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.7307']
model name:
Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si']
representative atom coordinates =  [[0.25 0.   0.5 ]]
spacegroup =  229
cell =  [[6.7307, 0, 0], [0, 6.7307, 0], [0, 0, 6.7307]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:47:44      -40.924478         6.002883
BFGS:    1 15:47:44      -41.833548         6.105051
BFGS:    2 15:47:44      -42.751763         6.122594
BFGS:    3 15:47:44      -43.665411         6.041848
BFGS:    4 15:47:44      -44.558725         5.849286
BFGS:    5 15:47:44      -45.414000         5.532878
BFGS:    6 15:47:44      -46.211944         5.083760
BFGS:    7 15:47:44      -46.932287         4.498053
BFGS:    8 15:47:44      -47.554660         3.778617
BFGS:    9 15:47:44      -48.059720         2.936430
BFGS:   10 15:47:44      -48.430426         1.991272
BFGS:   11 15:47:44      -48.653354         0.971406
BFGS:   12 15:47:44      -48.720315         0.037228
BFGS:   13 15:47:44      -48.720413         0.000244
BFGS:   14 15:47:44      -48.720413         0.000000
BFGS:   15 15:47:44      -48.720413         0.000000
Minimization converged after 15 steps.
Maximum force component: 4.5282587209576815e-30 eV/Angstrom
Maximum stress component: 3.6269404250582963e-16 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis =  [[2.50000000e-01 0.00000000e+00 5.00000000e-01]
 [7.50000000e-01 7.41484302e-33 5.00000000e-01]
 [5.00000000e-01 2.50000000e-01 0.00000000e+00]
 [5.00000000e-01 7.50000000e-01 0.00000000e+00]
 [4.82344515e-36 5.00000000e-01 2.50000000e-01]
 [6.19093691e-37 5.00000000e-01 7.50000000e-01]
 [5.44449800e-36 2.50000000e-01 5.00000000e-01]
 [7.83662901e-39 7.50000000e-01 5.00000000e-01]
 [2.50000000e-01 5.00000000e-01 0.00000000e+00]
 [7.50000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 3.05317065e-33 7.50000000e-01]
 [5.00000000e-01 3.65290060e-33 2.50000000e-01]]
cellpar =  Cell([[7.06492293613627, 1.4726001097429432e-32, -1.8489472919578525e-32], [6.063544892257492e-32, 7.06492293613627, 9.370506428495885e-18], [1.5203536699218532e-32, 9.370506428495754e-18, 7.06492293613627]])
forces =  [[-7.01190703e-31  2.90272995e-32  1.45136497e-32]
 [-1.50216275e-30 -1.26994435e-32  2.53988871e-32]
 [ 1.08852373e-32 -4.29604033e-30  2.53988871e-32]
 [ 2.17704746e-32 -1.16109198e-31 -2.17704746e-32]
 [ 3.62841244e-32 -3.62841244e-33  1.06131064e-30]
 [-1.08852373e-32  1.45136497e-32 -3.49778959e-30]
 [ 1.08852373e-32 -3.71549434e-30 -1.81420622e-32]
 [ 1.45136497e-32 -3.48327594e-31  3.99125368e-32]
 [-5.51518690e-31 -1.45136497e-32  1.45136497e-32]
 [-1.01595548e-30  4.35409492e-32  1.63278560e-32]
 [ 1.81420622e-32 -3.62841244e-33 -4.52825872e-30]
 [-1.36065466e-32  1.08852373e-32  3.48327594e-31]]
stress =  [ 3.62694043e-16  3.62694043e-16  3.62694043e-16 -5.33890516e-33
  1.64632034e-34 -1.40475960e-51]
energy per atom =  -4.060034394289143
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0