element(s):
['Ca', 'Si']
AFLOW prototype label:
AB2_tI12_141_a_e
Parameter names:
['a', 'c/a', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.2876', '3.153769', '0.46019257']
model name:
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ca', 'Si']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.         0.         0.58519257]]
spacegroup =  141
cell =  [[4.2876, 0, 0], [0, 4.2876, 0], [0, 0, 13.5221]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 13:43:23      -44.126075        2.7228
BFGS:    1 13:43:23      -44.424622        2.7324
BFGS:    2 13:43:23      -44.805071        2.7431
BFGS:    3 13:43:23      -45.182829        2.7481
BFGS:    4 13:43:23      -45.557085        2.7448
BFGS:    5 13:43:23      -45.926315        2.7306
BFGS:    6 13:43:23      -46.288441        2.7018
BFGS:    7 13:43:23      -46.640712        2.6526
BFGS:    8 13:43:23      -46.979338        2.5735
BFGS:    9 13:43:23      -47.298903        2.4493
BFGS:   10 13:43:23      -47.591688        2.2588
BFGS:   11 13:43:23      -47.847419        1.9781
BFGS:   12 13:43:23      -48.054447        1.5908
BFGS:   13 13:43:23      -48.203698        1.1062
BFGS:   14 13:43:23      -48.296073        0.7833
BFGS:   15 13:43:23      -48.352948        1.3364
BFGS:   16 13:43:23      -48.405738        1.5746
BFGS:   17 13:43:23      -48.486081        1.6601
BFGS:   18 13:43:23      -48.549217        1.5879
BFGS:   19 13:43:23      -48.604347        1.4488
BFGS:   20 13:43:23      -48.653792        1.2857
BFGS:   21 13:43:23      -48.698759        1.1199
BFGS:   22 13:43:23      -48.740144        0.9609
BFGS:   23 13:43:23      -48.778523        0.8114
BFGS:   24 13:43:23      -48.814134        0.6714
BFGS:   25 13:43:23      -48.846939        0.5914
BFGS:   26 13:43:23      -48.876686        0.5516
BFGS:   27 13:43:23      -48.902960        0.4938
BFGS:   28 13:43:23      -48.925209        0.4181
BFGS:   29 13:43:23      -48.942738        0.3230
BFGS:   30 13:43:23      -48.954633        0.2039
BFGS:   31 13:43:23      -48.959259        0.0707
BFGS:   32 13:43:23      -48.959772        0.0589
BFGS:   33 13:43:23      -48.960340        0.0097
BFGS:   34 13:43:23      -48.960348        0.0015
BFGS:   35 13:43:23      -48.960347        0.0001
BFGS:   36 13:43:24      -48.960347        0.0000
BFGS:   37 13:43:24      -48.960347        0.0000
BFGS:   38 13:43:24      -48.960347        0.0000
BFGS:   39 13:43:24      -48.960347        0.0000
Minimization converged after 39 steps.
Maximum force component: 7.023524729447132e-11 eV/Angstrom
Maximum stress component: 4.684845690121264e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca', 'Ca', 'Ca', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis =  [[5.93022565e-33 5.74055017e-33 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [0.00000000e+00 5.00000000e-01 2.50000000e-01]
 [5.00000000e-01 0.00000000e+00 7.50000000e-01]
 [9.60648498e-33 9.48580169e-33 5.83189530e-01]
 [5.00000000e-01 5.00000000e-01 8.31895303e-02]
 [0.00000000e+00 5.00000000e-01 8.33189530e-01]
 [5.00000000e-01 0.00000000e+00 3.33189530e-01]
 [5.00000000e-01 1.02762852e-32 1.66810470e-01]
 [0.00000000e+00 5.00000000e-01 6.66810470e-01]
 [5.00000000e-01 5.00000000e-01 9.16810470e-01]
 [9.22347467e-33 7.90483474e-33 4.16810470e-01]]
cellpar =  Cell([[3.8982319203251206, -4.3944794021578415e-37, -1.2088675816717793e-39], [2.1948633178582732e-36, 3.8982319203251206, 3.949976966779212e-17], [-1.3195114780958324e-38, 1.1419955662193928e-16, 13.770078571251807]])
forces =  [[ 3.60370636e-32 -4.06246055e-69 -1.11753325e-71]
 [ 4.80494181e-32  4.80494181e-32 -2.97026315e-31]
 [-2.40247091e-32  4.80494181e-32 -2.54593984e-31]
 [-2.71351003e-68 -4.80494181e-32  8.48646613e-32]
 [-3.60370636e-32  5.82482813e-28  7.02352473e-11]
 [-1.20123545e-32  5.82482813e-28  7.02352473e-11]
 [ 2.88296509e-31  5.82470801e-28  7.02352473e-11]
 [ 9.60988363e-32  5.82602936e-28  7.02352473e-11]
 [-3.67878358e-32 -5.82644980e-28 -7.02352473e-11]
 [-2.40247091e-32 -5.82314640e-28 -7.02352473e-11]
 [-2.88296509e-31 -5.82471551e-28 -7.02352473e-11]
 [ 1.44148254e-31 -5.82547379e-28 -7.02352473e-11]]
stress =  [ 4.68484569e-11  4.68484569e-11  3.82449221e-11  1.65259653e-27
 -4.12393807e-49 -6.07147664e-63]
energy per atom =  -3.9960427055004577
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0