element(s):
['Ca']
AFLOW prototype label:
A_tI8_140_h
Parameter names:
['a', 'c/a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.4277', '0.87422755', '0.169563']
model name:
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ca']
representative atom coordinates =  [[0.169563 0.669563 0.      ]]
spacegroup =  140
cell =  [[7.4277, 0, 0], [0, 7.4277, 0], [0, 0, 6.4935]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 09:48:33      -26.653188         0.912161
BFGS:    1 09:48:33      -26.679207         0.651318
BFGS:    2 09:48:33      -26.707594         0.088256
BFGS:    3 09:48:33      -26.708098         0.027378
BFGS:    4 09:48:33      -26.708225         0.027428
BFGS:    5 09:48:33      -26.708571         0.033554
BFGS:    6 09:48:33      -26.708972         0.044909
BFGS:    7 09:48:33      -26.709279         0.037676
BFGS:    8 09:48:33      -26.709364         0.017462
BFGS:    9 09:48:33      -26.709373         0.008706
BFGS:   10 09:48:33      -26.709375         0.006471
BFGS:   11 09:48:33      -26.709382         0.008876
BFGS:   12 09:48:33      -26.709398         0.011802
BFGS:   13 09:48:33      -26.709431         0.014540
BFGS:   14 09:48:33      -26.709480         0.014504
BFGS:   15 09:48:34      -26.709520         0.010645
BFGS:   16 09:48:34      -26.709533         0.003493
BFGS:   17 09:48:34      -26.709534         0.000350
BFGS:   18 09:48:34      -26.709534         0.000016
BFGS:   19 09:48:34      -26.709534         0.000002
BFGS:   20 09:48:34      -26.709534         0.000000
BFGS:   21 09:48:34      -26.709534         0.000000
Minimization converged after 21 steps.
Maximum force component: 6.283248921547884e-10 eV/Angstrom
Maximum stress component: 7.847529016966082e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca']
basis =  [[1.70742409e-01 6.70742409e-01 5.95858344e-35]
 [8.29257591e-01 3.29257591e-01 1.48964586e-34]
 [3.29257591e-01 1.70742409e-01 2.97929172e-35]
 [6.70742409e-01 8.29257591e-01 0.00000000e+00]
 [8.29257591e-01 6.70742409e-01 5.00000000e-01]
 [1.70742409e-01 3.29257591e-01 5.00000000e-01]
 [6.70742409e-01 1.70742409e-01 5.00000000e-01]
 [3.29257591e-01 8.29257591e-01 5.00000000e-01]]
cellpar =  Cell([[7.375330893137884, -7.840974665334053e-37, -3.7686941900861614e-33], [2.05608073276053e-37, 7.375330893137884, -3.677763100435955e-18], [-1.8386279559428805e-36, -3.2063283359573154e-18, 6.464388605416416]])
forces =  [[-6.28324892e-10 -6.28324892e-10  3.13318838e-28]
 [ 6.28324892e-10  6.28324892e-10 -3.13318838e-28]
 [ 6.28324892e-10 -6.28324892e-10  3.13318838e-28]
 [-6.28324892e-10  6.28324892e-10 -3.13318838e-28]
 [ 6.28324892e-10 -6.28324892e-10  3.13318838e-28]
 [-6.28324892e-10  6.28324892e-10 -3.13318838e-28]
 [-6.28324892e-10 -6.28324892e-10  3.13318838e-28]
 [ 6.28324892e-10  6.28324892e-10 -3.13318838e-28]]
stress =  [ 7.84752902e-11  7.84752902e-11  6.13574407e-11  2.84247153e-27
 -1.93897745e-34 -4.03951072e-50]
energy per atom =  -3.2282026586951975
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0