element(s):
['Ca', 'O', 'Si']
AFLOW prototype label:
AB3C_cP5_221_a_c_b
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.607']
model name:
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ca', 'O', 'Si']
representative atom coordinates =  [[0.  0.  0. ]
 [0.  0.5 0.5]
 [0.5 0.5 0.5]]
spacegroup =  221
cell =  [[3.607, 0, 0], [0, 3.607, 0], [0, 0, 3.607]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 13:15:16      -24.193448         6.598157
BFGS:    1 13:15:16      -25.127024         5.900063
BFGS:    2 13:15:17      -25.965908         5.343154
BFGS:    3 13:15:17      -26.728894         4.881846
BFGS:    4 13:15:17      -27.433003         4.556715
BFGS:    5 13:15:17      -28.098630         4.367008
BFGS:    6 13:15:17      -28.730699         4.118208
BFGS:    7 13:15:17      -29.310380         3.860145
BFGS:    8 13:15:17      -29.889968         3.866689
BFGS:    9 13:15:17      -30.463722         3.840776
BFGS:   10 13:15:17      -30.957186         2.388300
BFGS:   11 13:15:17      -30.853673         4.596940
BFGS:   12 13:15:17      -30.974513         0.766445
BFGS:   13 13:15:17      -30.975346         0.528599
BFGS:   14 13:15:17      -30.976193         0.001969
BFGS:   15 13:15:17      -30.976193         0.000014
BFGS:   16 13:15:17      -30.976193         0.000000
Minimization converged after 16 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.2299737236884488e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'O', 'O', 'O', 'Si']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 3.88679582e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 3.88679582e-34]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]]
cellpar =  Cell([[3.9640465484841703, -1.1811408554489015e-32, -2.7359891963291246e-32], [-5.028054378966668e-32, 3.9640465484841703, 2.3797222048884493e-17], [1.655265945722728e-32, 2.3797222048884453e-17, 3.9640465484841703]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-2.22997372e-11 -2.22997372e-11 -2.22997372e-11  1.76471136e-27
 -4.18351852e-33  2.22299789e-49]
energy per atom =  -6.0938082173397605
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0