element(s):
['Si']
AFLOW prototype label:
A_hP1_191_a
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.6513', '0.93471127']
model name:
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si']
representative atom coordinates =  [[0 0 0]]
spacegroup =  191
cell =  [[2.6513, 0, 0], [-1.32565, 2.2960931530537, 0], [0, 0, 2.4782]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:12:23       -3.464902        6.1683
BFGS:    1 15:12:23       -3.957294        2.9534
BFGS:    2 15:12:23       -3.762899        4.7371
BFGS:    3 15:12:23       -3.955500        1.9525
BFGS:    4 15:12:23       -3.923685        3.2899
BFGS:    5 15:12:23       -3.991121        0.9667
BFGS:    6 15:12:23       -3.986787        2.1654
BFGS:    7 15:12:23       -3.993033        0.1238
BFGS:    8 15:12:23       -3.993142        0.0559
BFGS:    9 15:12:23       -3.993193        0.0110
BFGS:   10 15:12:23       -3.993194        0.0007
BFGS:   11 15:12:23       -3.993194        0.0000
BFGS:   12 15:12:23       -3.993194        0.0000
BFGS:   13 15:12:24       -3.993194        0.0000
Minimization converged after 13 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.0832324396300664e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si']
basis =  [[0. 0. 0.]]
cellpar =  Cell([[2.8101065988211213, 1.550211143581343e-17, -1.4773066842371914e-36], [-1.4050532994105607, 2.4336237019213764, 1.903061212565245e-35], [1.85147207083315e-34, 7.055591989849301e-34, 2.463506401460162]])
forces =  [[0. 0. 0.]]
stress =  [-8.83756294e-13 -8.83756294e-13 -1.08323244e-12  5.85598802e-37
 -1.44898126e-37  6.86598483e-28]
energy per atom =  -3.9224588722628004
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0