element(s):
['Ca', 'O']
AFLOW prototype label:
AB2_tI6_139_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:
['3.2956', '2.1117247', '0.39074146']
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.         0.         0.        ]
 [0.         0.         0.39074146]]
spacegroup =  139
cell =  [[3.2956, 0, 0], [0, 3.2956, 0], [0, 0, 6.9594]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 13:45:34      -24.664657        5.2937
BFGS:    1 13:45:34      -25.840619        5.2757
BFGS:    2 13:45:34      -26.901295        4.6001
BFGS:    3 13:45:34      -27.836655        3.9871
BFGS:    4 13:45:35      -28.643706        3.3581
BFGS:    5 13:45:35      -29.307841        2.7158
BFGS:    6 13:45:35      -29.814156        2.0098
BFGS:    7 13:45:35      -30.171920        1.4030
BFGS:    8 13:45:35      -30.450990        1.9823
BFGS:    9 13:45:35      -30.735124        1.8131
BFGS:   10 13:45:35      -30.765063        2.8690
BFGS:   11 13:45:35      -30.890084        2.5477
BFGS:   12 13:45:35      -31.005378        1.5937
BFGS:   13 13:45:35      -31.084532        1.3331
BFGS:   14 13:45:35      -31.151429        1.1219
BFGS:   15 13:45:35      -31.212435        1.4046
BFGS:   16 13:45:35      -31.269006        1.2224
BFGS:   17 13:45:35      -31.323727        1.2929
BFGS:   18 13:45:35      -31.378839        1.0798
BFGS:   19 13:45:35      -31.422680        1.1696
BFGS:   20 13:45:35      -31.438886        0.4851
BFGS:   21 13:45:35      -31.449968        0.1485
BFGS:   22 13:45:35      -31.451101        0.0435
BFGS:   23 13:45:35      -31.451121        0.0150
BFGS:   24 13:45:35      -31.451125        0.0002
BFGS:   25 13:45:35      -31.451125        0.0000
BFGS:   26 13:45:35      -31.451125        0.0000
BFGS:   27 13:45:35      -31.451125        0.0000
BFGS:   28 13:45:35      -31.451125        0.0000
BFGS:   29 13:45:35      -31.451125        0.0000
BFGS:   30 13:45:35      -31.451125        0.0000
BFGS:   31 13:45:35      -31.451125        0.0000
BFGS:   32 13:45:35      -31.451125        0.0000
Minimization converged after 32 steps.
Maximum force component: 9.247609199087071e-11 eV/Angstrom
Maximum stress component: 4.722570594599215e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca', 'O', 'O', 'O', 'O']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [0.00000000e+00 0.00000000e+00 3.26532304e-01]
 [1.26540792e-33 0.00000000e+00 6.73467696e-01]
 [5.00000000e-01 5.00000000e-01 8.26532304e-01]
 [5.00000000e-01 5.00000000e-01 1.73467696e-01]]
cellpar =  Cell([[3.447759676368284, 2.0329699180424096e-36, 4.131335875413224e-33], [8.199312540486817e-38, 3.447759676368283, 8.958659088201265e-17], [-1.5797643154782643e-32, 1.917545640470699e-16, 6.715667094982491]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-8.91224988e-26  5.86312188e-26 -9.24760920e-11]
 [ 8.91224988e-26 -5.86312188e-26  9.24760920e-11]
 [-8.91224988e-26  5.86298589e-26 -9.24760920e-11]
 [ 8.91224988e-26 -5.86305389e-26  9.24760920e-11]]
stress =  [ 3.19629331e-11  3.19629331e-11 -4.72257059e-10  4.63371523e-25
  2.79102825e-28 -2.72414077e-43]
energy per atom =  -5.132596164341224
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0