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 17:07:39      -24.420585         1.160733
BFGS:    1 17:07:39      -24.455329         0.148959
BFGS:    2 17:07:39      -24.455983         0.094436
BFGS:    3 17:07:39      -24.457722         0.187191
BFGS:    4 17:07:39      -24.459900         0.218712
BFGS:    5 17:07:39      -24.461346         0.137106
BFGS:    6 17:07:39      -24.461718         0.041326
BFGS:    7 17:07:40      -24.461793         0.023557
BFGS:    8 17:07:40      -24.461840         0.026392
BFGS:    9 17:07:40      -24.461981         0.044775
BFGS:   10 17:07:40      -24.462204         0.063404
BFGS:   11 17:07:40      -24.462471         0.058717
BFGS:   12 17:07:40      -24.462602         0.027908
BFGS:   13 17:07:40      -24.462616         0.009671
BFGS:   14 17:07:40      -24.462610         0.008436
BFGS:   15 17:07:40      -24.462607         0.007611
BFGS:   16 17:07:40      -24.462605         0.013073
BFGS:   17 17:07:40      -24.462613         0.018543
BFGS:   18 17:07:40      -24.462636         0.018169
BFGS:   19 17:07:40      -24.462665         0.009652
BFGS:   20 17:07:40      -24.462684         0.002044
BFGS:   21 17:07:40      -24.462689         0.000088
BFGS:   22 17:07:40      -24.462689         0.000018
BFGS:   23 17:07:40      -24.462689         0.000001
BFGS:   24 17:07:40      -24.462689         0.000000
BFGS:   25 17:07:40      -24.462689         0.000000
Minimization converged after 25 steps.
Maximum force component: 1.0944006132069936e-09 eV/Angstrom
Maximum stress component: 4.8558488363569575e-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([[3.6259114252465894, -1.878077222928127e-18, -1.0929142053794213e-37], [-1.8129557126232947, 3.1401314061357883, 9.417480306564957e-38], [3.3470211381629596e-36, 6.093644125219297e-41, 5.021323933242862]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-1.71322434e-31  1.03213621e-31  9.25528005e-10]
 [ 1.78771236e-31 -1.03213621e-31 -9.25528005e-10]
 [ 2.28827182e-29 -2.64226870e-29 -1.09440061e-09]
 [-3.05102909e-29  1.32113435e-29  1.09440061e-09]]
stress =  [ 1.14991127e-11  1.14991127e-11  4.85584884e-11 -1.33414522e-31
 -1.02560514e-46 -2.36887147e-27]
energy per atom =  -4.826982952169896
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0