element(s):
['Si']
AFLOW prototype label:
A_hP4_194_f
Parameter names:
['a', 'c/a', 'z1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.8496', '1.6527431', '0.56294015']
model name:
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si']
representative atom coordinates =  [[0.33333333 0.66666667 0.56294015]]
spacegroup =  194
cell =  [[3.8496, 0, 0], [-1.9248, 3.3338513944086, 0], [0, 0, 6.3624]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:26:20      -18.097835         0.809332
BFGS:    1 16:26:20      -18.116967         0.703533
BFGS:    2 16:26:20      -18.170936         0.266090
BFGS:    3 16:26:20      -18.181295         0.088698
BFGS:    4 16:26:20      -18.181653         0.052716
BFGS:    5 16:26:20      -18.181885         0.037656
BFGS:    6 16:26:20      -18.181928         0.038214
BFGS:    7 16:26:20      -18.182208         0.027594
BFGS:    8 16:26:20      -18.182303         0.017547
BFGS:    9 16:26:20      -18.182328         0.004047
BFGS:   10 16:26:20      -18.182329         0.000360
BFGS:   11 16:26:20      -18.182329         0.000020
BFGS:   12 16:26:20      -18.182329         0.000001
BFGS:   13 16:26:20      -18.182329         0.000000
BFGS:   14 16:26:20      -18.182329         0.000000
Minimization converged after 14 steps.
Maximum force component: 1.1878220998741e-10 eV/Angstrom
Maximum stress component: 9.417365293441327e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si']
basis =  [[0.33333333 0.66666667 0.56259388]
 [0.66666666 0.33333334 0.06259388]
 [0.66666666 0.33333334 0.43740612]
 [0.33333333 0.66666667 0.93740612]]
cellpar =  Cell([[3.786421933652738, 9.991175030146875e-19, -8.359489646727132e-38], [-1.893210966826369, 3.279137583989867, -2.5018019452395744e-37], [-2.474695774289821e-36, 9.973862378685603e-36, 6.1890130551025395]])
forces =  [[ 3.24754140e-31 -2.39142740e-31 -1.18782210e-10]
 [-1.24456676e-31 -1.91455512e-46 -1.18782210e-10]
 [-3.24754140e-31  2.39142740e-31  1.18782210e-10]
 [ 1.24456676e-31  1.91455512e-46  1.18782210e-10]]
stress =  [-6.22456526e-13 -6.22456526e-13  9.41736529e-13 -6.07350540e-34
 -1.05196199e-33  2.95783840e-28]
energy per atom =  -4.474847641332487
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0