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 12:06:23      -24.662616         0.423086
BFGS:    1 12:06:23      -24.665395         0.392794
BFGS:    2 12:06:23      -24.680301         0.130142
BFGS:    3 12:06:23      -24.682167         0.043972
BFGS:    4 12:06:23      -24.682192         0.041471
BFGS:    5 12:06:23      -24.682468         0.039345
BFGS:    6 12:06:23      -24.682629         0.032744
BFGS:    7 12:06:23      -24.682732         0.010592
BFGS:    8 12:06:23      -24.682772         0.001523
BFGS:    9 12:06:23      -24.682784         0.000114
BFGS:   10 12:06:23      -24.682786         0.000011
BFGS:   11 12:06:23      -24.682786         0.000001
BFGS:   12 12:06:23      -24.682786         0.000000
Minimization converged after 12 steps.
Maximum force component: 3.966901697657471e-31 eV/Angstrom
Maximum stress component: 3.6143202148909417e-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([[4.022916254465501, 3.745687755815636e-18, 4.208075632879178e-37], [-2.0114581272327503, 3.4839476736644674, 3.418767090925241e-37], [-1.1034337972631445e-37, 3.272706027938297e-37, 4.704103454551337]])
forces =  [[-2.97517627e-31  5.72572941e-32  1.93275172e-32]
 [ 2.26681194e-70 -6.72320271e-70 -9.66375862e-33]
 [ 3.96690170e-31 -2.29029176e-31  5.18878876e-69]
 [-3.63632656e-31  1.71771882e-31 -1.08073965e-68]]
stress =  [-2.19302609e-10 -2.19302609e-10 -3.61432021e-10 -1.80502497e-32
 -1.73688608e-32 -1.00308925e-26]
energy per atom =  -6.0611305787288705
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0