element(s):
['O', 'Si']
AFLOW prototype label:
A2B_hP12_194_cg_f
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:
['5.2773', '1.629337', '0.43768244']
model name:
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'O', 'Si']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]
 [0.5        0.         0.        ]
 [0.33333333 0.66666667 0.43768244]]
spacegroup =  194
cell =  [[5.2773, 0, 0], [-2.63865, 4.5702758633916, 0], [0, 0, 8.5985]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:29:01      -78.926962         0.676991
BFGS:    1 16:29:01      -78.944191         0.623804
BFGS:    2 16:29:01      -79.008687         0.303459
BFGS:    3 16:29:01      -79.033309         0.116228
BFGS:    4 16:29:02      -79.039415         0.084885
BFGS:    5 16:29:02      -79.047330         0.081767
BFGS:    6 16:29:02      -79.064416         0.107858
BFGS:    7 16:29:02      -79.090374         0.178264
BFGS:    8 16:29:02      -79.118775         0.155399
BFGS:    9 16:29:02      -79.143788         0.067421
BFGS:   10 16:29:02      -79.156256         0.032664
BFGS:   11 16:29:02      -79.153762         0.012773
BFGS:   12 16:29:02      -79.153952         0.010533
BFGS:   13 16:29:02      -79.154047         0.009002
BFGS:   14 16:29:02      -79.154238         0.006442
BFGS:   15 16:29:02      -79.154436         0.009992
BFGS:   16 16:29:02      -79.154543         0.009637
BFGS:   17 16:29:02      -79.154455         0.004601
BFGS:   18 16:29:02      -79.154343         0.000814
BFGS:   19 16:29:02      -79.154311         0.000066
BFGS:   20 16:29:02      -79.154309         0.000005
BFGS:   21 16:29:02      -79.154309         0.000000
BFGS:   22 16:29:02      -79.154309         0.000000
Minimization converged after 22 steps.
Maximum force component: 9.42615614543151e-09 eV/Angstrom
Maximum stress component: 2.4444977783728115e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si']
basis =  [[3.33333330e-01 6.66666670e-01 2.50000000e-01]
 [6.66666663e-01 3.33333337e-01 7.50000000e-01]
 [4.99999997e-01 3.33333335e-09 1.23415015e-54]
 [9.99999997e-01 5.00000003e-01 1.97464024e-53]
 [4.99999997e-01 5.00000003e-01 1.97464024e-53]
 [4.99999997e-01 3.33333335e-09 5.00000000e-01]
 [9.99999997e-01 5.00000003e-01 5.00000000e-01]
 [4.99999997e-01 5.00000003e-01 5.00000000e-01]
 [3.33333330e-01 6.66666670e-01 4.36130946e-01]
 [6.66666663e-01 3.33333337e-01 9.36130946e-01]
 [6.66666663e-01 3.33333337e-01 5.63869054e-01]
 [3.33333330e-01 6.66666670e-01 6.38690541e-02]]
cellpar =  Cell([[5.112657144077564, -4.027469816658082e-18, 4.4036659023746956e-38], [-2.556328572038782, 4.427690967611166, 6.971529718334521e-37], [-9.167634147087296e-37, 1.8924290368454745e-37, 8.459657137376436]])
forces =  [[-1.57966034e-29  8.73208076e-30  1.28225501e-66]
 [ 1.61327014e-29 -9.31421948e-30 -1.37391447e-66]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 3.09747866e-27 -2.98055023e-27 -9.42615615e-09]
 [ 3.44164296e-27 -1.04319258e-27 -9.42615615e-09]
 [ 6.88328592e-28 -2.38444019e-27  9.42615615e-09]
 [ 1.35514692e-27 -1.11770634e-28  9.42615615e-09]]
stress =  [-9.35897871e-11 -9.35897871e-11  2.44449778e-10  1.93757355e-29
  8.65744491e-30 -4.20510269e-27]
energy per atom =  -6.500179340786391
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0