element(s):
['Si']
AFLOW prototype label:
A_tI4_141_a
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.8146', '0.54949529']
model name:
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si']
representative atom coordinates =  [[0 0 0]]
spacegroup =  141
cell =  [[4.8146, 0, 0], [0, 4.8146, 0], [0, 0, 2.6456]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 20:00:39      -16.838501         1.396009
BFGS:    1 20:00:40      -16.872701         1.409433
BFGS:    2 20:00:40      -16.955752         1.194528
BFGS:    3 20:00:40      -17.018145         1.090489
BFGS:    4 20:00:41      -17.067605         1.334138
BFGS:    5 20:00:41      -17.117885         1.226025
BFGS:    6 20:00:41      -17.160476         1.079614
BFGS:    7 20:00:41      -17.195146         1.201580
BFGS:    8 20:00:42      -17.223457         0.960343
BFGS:    9 20:00:42      -17.219450         0.936085
BFGS:   10 20:00:42      -17.237197         0.087891
BFGS:   11 20:00:43      -17.237321         0.046093
BFGS:   12 20:00:43      -17.237345         0.002311
BFGS:   13 20:00:43      -17.237345         0.000231
BFGS:   14 20:00:43      -17.237345         0.000013
BFGS:   15 20:00:44      -17.237345         0.000000
BFGS:   16 20:00:44      -17.237345         0.000000
Minimization converged after 16 steps.
Maximum force component: 3.0289146755886466e-31 eV/Angstrom
Maximum stress component: 4.68424893238729e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si']
basis =  [[6.34622723e-34 8.23445587e-35 6.45906463e-33]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [0.00000000e+00 5.00000000e-01 2.50000000e-01]
 [5.00000000e-01 0.00000000e+00 7.50000000e-01]]
cellpar =  Cell([[4.546347399723053, -1.0118942389319554e-36, 1.7619195707209577e-38], [8.445594320979529e-36, 4.546347399723052, 6.741474445252392e-19], [-5.100725118728042e-36, 3.96177477129496e-19, 2.8388130243373584]])
forces =  [[-5.02970329e-67  3.90661154e-50  2.79928577e-31]
 [-5.31217116e-67  7.00475728e-33  3.02891468e-31]
 [ 1.45389861e-67 -1.12925490e-50 -8.09168541e-32]
 [-1.40095146e-32  7.00475728e-33 -3.49910721e-32]]
stress =  [ 2.15383924e-12  2.15383924e-12 -4.68424893e-11 -5.43968521e-27
  3.66858107e-47  4.51593045e-63]
energy per atom =  -4.238601532131173
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0