element(s):
['Ca', 'H', 'O']
AFLOW prototype label:
AB2C2_hP5_164_a_d_d
Parameter names:
['a', 'c/a', 'z2', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.625', '1.3884966', '0.57862924', '0.7719773']
model name:
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ca', 'H', 'O']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.33333333 0.66666667 0.57862924]
 [0.33333333 0.66666667 0.7719773 ]]
spacegroup =  164
cell =  [[3.625, 0, 0], [-1.8125, 3.1393420887186, 0], [0, 0, 5.0333]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:06:27      -24.420585        1.1607
BFGS:    1 14:06:27      -24.455329        0.1490
BFGS:    2 14:06:27      -24.455983        0.0944
BFGS:    3 14:06:27      -24.457722        0.1872
BFGS:    4 14:06:27      -24.459900        0.2187
BFGS:    5 14:06:27      -24.461346        0.1371
BFGS:    6 14:06:27      -24.461718        0.0413
BFGS:    7 14:06:27      -24.461793        0.0236
BFGS:    8 14:06:27      -24.461840        0.0264
BFGS:    9 14:06:27      -24.461981        0.0448
BFGS:   10 14:06:27      -24.462204        0.0634
BFGS:   11 14:06:27      -24.462471        0.0587
BFGS:   12 14:06:27      -24.462602        0.0279
BFGS:   13 14:06:27      -24.462616        0.0097
BFGS:   14 14:06:27      -24.462610        0.0084
BFGS:   15 14:06:27      -24.462607        0.0076
BFGS:   16 14:06:27      -24.462605        0.0131
BFGS:   17 14:06:27      -24.462613        0.0185
BFGS:   18 14:06:27      -24.462636        0.0182
BFGS:   19 14:06:27      -24.462665        0.0097
BFGS:   20 14:06:27      -24.462684        0.0020
BFGS:   21 14:06:27      -24.462689        0.0001
BFGS:   22 14:06:27      -24.462689        0.0000
BFGS:   23 14:06:27      -24.462689        0.0000
BFGS:   24 14:06:27      -24.462689        0.0000
BFGS:   25 14:06:27      -24.462689        0.0000
Minimization converged after 25 steps.
Maximum force component: 1.6148423884149748e-09 eV/Angstrom
Maximum stress component: 3.577140433412089e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'H', 'H', 'O', 'O']
basis =  [[0.         0.         0.        ]
 [0.33333333 0.66666667 0.57201997]
 [0.66666667 0.33333333 0.42798003]
 [0.33333333 0.66666667 0.75984042]
 [0.66666667 0.33333333 0.24015958]]
cellpar =  Cell([[3.6259114251660547, -1.876715668682103e-18, -8.867156907213422e-38], [-1.8129557125830273, 3.140131406066043, 4.749208607009074e-38], [3.332588848849156e-36, 5.492634765706001e-36, 5.021323933173516]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-5.95904119e-32  1.14608394e-45  1.04771282e-09]
 [ 5.95904119e-32 -1.14608394e-45 -1.04771282e-09]
 [ 3.05102909e-29 -1.78220616e-45 -1.61484239e-09]
 [-2.28827182e-29  1.32113435e-29  1.61484239e-09]]
stress =  [-1.25907771e-11 -1.25907771e-11  3.57714043e-11  1.06731617e-30
 -1.63761657e-47  6.79463474e-28]
energy per atom =  -4.826982952170565
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0