element(s):
['Si']
AFLOW prototype label:
A_cI12_229_d
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.7307']
model name:
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si']
representative atom coordinates =  [[0.25 0.   0.5 ]]
spacegroup =  229
cell =  [[6.7307, 0, 0], [0, 6.7307, 0], [0, 0, 6.7307]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:07:07      -49.982524        1.1138
BFGS:    1 15:07:07      -50.034999        1.0847
BFGS:    2 15:07:07      -50.190671        0.9901
BFGS:    3 15:07:07      -50.331730        0.8897
BFGS:    4 15:07:07      -50.457221        0.7823
BFGS:    5 15:07:07      -50.565993        0.6665
BFGS:    6 15:07:07      -50.656690        0.5410
BFGS:    7 15:07:07      -50.727738        0.4043
BFGS:    8 15:07:07      -50.777346        0.2549
BFGS:    9 15:07:07      -50.803504        0.0914
BFGS:   10 15:07:07      -50.807092        0.0067
BFGS:   11 15:07:07      -50.807111        0.0002
BFGS:   12 15:07:07      -50.807111        0.0000
BFGS:   13 15:07:07      -50.807111        0.0000
Minimization converged after 13 steps.
Maximum force component: 1.0387833459955776e-30 eV/Angstrom
Maximum stress component: 4.40164482097965e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis =  [[2.50000000e-01 1.18833615e-34 5.00000000e-01]
 [7.50000000e-01 7.30826735e-33 5.00000000e-01]
 [5.00000000e-01 2.50000000e-01 0.00000000e+00]
 [5.00000000e-01 7.50000000e-01 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 2.50000000e-01]
 [1.39548988e-37 5.00000000e-01 7.50000000e-01]
 [1.24743215e-39 2.50000000e-01 5.00000000e-01]
 [0.00000000e+00 7.50000000e-01 5.00000000e-01]
 [2.50000000e-01 5.00000000e-01 0.00000000e+00]
 [7.50000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 3.80267570e-33 7.50000000e-01]
 [5.00000000e-01 3.74325889e-33 2.50000000e-01]]
cellpar =  Cell([[6.482778250133576, 1.5611780694831036e-32, 8.991151234952842e-33], [4.9818072044818e-32, 6.482778250133576, -5.818417594602144e-18], [7.531777194795831e-33, -5.81841759460227e-18, 6.482778250133576]])
forces =  [[-3.32943380e-31 -1.99766028e-32  1.79293835e-50]
 [ 5.85980349e-31 -6.65886760e-33  5.97646116e-51]
 [-7.25858288e-63 -9.45559200e-31  6.65886760e-33]
 [ 1.33177352e-32  4.39485262e-31 -3.32943380e-33]
 [-1.99766028e-32  5.97646116e-50 -6.65886760e-32]
 [-6.65886760e-33 -4.78116893e-49  5.32709408e-31]
 [ 6.65886760e-33  7.99064112e-31 -7.17175339e-49]
 [ 1.66471690e-33 -1.03878335e-30  1.33177352e-32]
 [ 2.92990175e-31 -5.97646116e-51  6.65886760e-33]
 [-8.25699583e-31 -2.66354704e-32  2.39058446e-50]
 [-2.66354704e-32  7.41081184e-49 -8.25699583e-31]
 [ 4.49745486e-64  4.16179225e-33  3.59578851e-31]]
stress =  [-4.40164482e-13 -4.40164482e-13 -4.40164482e-13 -2.62718488e-29
 -2.93290588e-34 -2.57792270e-50]
energy per atom =  -4.163191181223466
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0