element(s):
['Ca']
AFLOW prototype label:
A_cF4_225_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.5236']
model name:
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ca']
representative atom coordinates =  [[0 0 0]]
spacegroup =  225
cell =  [[5.5236, 0, 0], [0, 5.5236, 0], [0, 0, 5.5236]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:14:56      -13.537603         0.061931
BFGS:    1 16:14:56      -13.537731         0.034381
BFGS:    2 16:14:56      -13.537787         0.000658
BFGS:    3 16:14:56      -13.537787         0.000007
BFGS:    4 16:14:56      -13.537787         0.000000
Minimization converged after 4 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.0733263201933105e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca', 'Ca', 'Ca']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [2.47625187e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[5.526318021891413, -1.1852183957990886e-32, 4.908061812649697e-35], [-1.1396830005144314e-32, 5.526318021891413, 3.383343138978758e-19], [-3.1447024535778817e-34, 3.3833431389787656e-19, 5.526318021891413]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-3.07332632e-11 -3.07332632e-11 -3.07332632e-11 -1.81426559e-29
  6.09600735e-35  1.59162698e-52]
energy per atom =  -3.273957660798315
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0