element(s):
['Ca', 'O']
AFLOW prototype label:
AB_hP4_194_c_d
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.0118', '1.2002592']
model name:
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ca', 'O']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]
 [0.33333333 0.66666667 0.75      ]]
spacegroup =  194
cell =  [[4.0118, 0, 0], [-2.0059, 3.4743207149024, 0], [0, 0, 4.8152]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 14:28:10      -24.662616         0.423086
BFGS:    1 14:28:10      -24.665395         0.392794
BFGS:    2 14:28:10      -24.680301         0.130142
BFGS:    3 14:28:10      -24.682167         0.043972
BFGS:    4 14:28:10      -24.682192         0.041471
BFGS:    5 14:28:10      -24.682468         0.039345
BFGS:    6 14:28:10      -24.682629         0.032744
BFGS:    7 14:28:10      -24.682732         0.010592
BFGS:    8 14:28:10      -24.682772         0.001523
BFGS:    9 14:28:10      -24.682784         0.000114
BFGS:   10 14:28:10      -24.682786         0.000011
BFGS:   11 14:28:10      -24.682786         0.000001
BFGS:   12 14:28:10      -24.682786         0.000000
Minimization converged after 12 steps.
Maximum force component: 2.4739222062738128e-30 eV/Angstrom
Maximum stress component: 3.6138423583230866e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca', 'O', 'O']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]
 [0.33333333 0.66666667 0.75      ]
 [0.66666666 0.33333334 0.25      ]]
cellpar =  Cell([[4.02291625446546, 6.968507336591087e-18, 2.1981948594435563e-37], [-2.01145812723273, 3.4839476736644306, 4.292242229185572e-37], [-8.04677587787882e-39, -2.7428794326894753e-36, 4.704103454551417]])
forces =  [[ 4.23185794e-69  1.44250023e-66 -2.47392221e-30]
 [-3.96690170e-31  2.29029176e-31  2.47392221e-30]
 [ 9.91725424e-32 -5.72572941e-32 -3.44148355e-69]
 [-2.97517627e-31  1.71771882e-31 -1.23696110e-30]]
stress =  [-2.19292793e-10 -2.19292793e-10 -3.61384236e-10 -1.28357331e-31
 -2.22321419e-31  6.97111688e-26]
energy per atom =  -6.061130578728917
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0