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 10:46:29      -24.193448        6.5982
BFGS:    1 10:46:29      -25.127024        5.9001
BFGS:    2 10:46:29      -25.965908        5.3432
BFGS:    3 10:46:29      -26.728894        4.8818
BFGS:    4 10:46:29      -27.433003        4.5567
BFGS:    5 10:46:29      -28.098630        4.3670
BFGS:    6 10:46:29      -28.730699        4.1182
BFGS:    7 10:46:29      -29.310380        3.8601
BFGS:    8 10:46:29      -29.889968        3.8667
BFGS:    9 10:46:29      -30.463722        3.8408
BFGS:   10 10:46:29      -30.957186        2.3883
BFGS:   11 10:46:29      -30.853673        4.5969
BFGS:   12 10:46:29      -30.974513        0.7664
BFGS:   13 10:46:29      -30.975346        0.5286
BFGS:   14 10:46:29      -30.976193        0.0020
BFGS:   15 10:46:29      -30.976193        0.0000
BFGS:   16 10:46:29      -30.976193        0.0000
Minimization converged after 16 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.3906690704200954e-12 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 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 3.88679582e-34]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]]
cellpar =  Cell([[3.9640465484844816, 2.1158066249523257e-32, -2.437029074643474e-32], [3.148483613261564e-32, 3.9640465484844816, -1.3651770683934243e-17], [6.073009408299406e-34, -1.3651770683934254e-17, 3.9640465484844816]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-2.39066907e-12 -2.39066907e-12 -2.39066907e-12 -2.43446199e-28
 -1.33872593e-31 -1.88940853e-47]
energy per atom =  -6.093808217339859
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0