element(s):
['Si']
AFLOW prototype label:
A_hP4_194_f
Parameter names:
['a', 'c/a', 'z1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.8496', '1.6527431', '0.56294015']
model name:
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si']
representative atom coordinates =  [[0.33333333 0.66666667 0.56294015]]
spacegroup =  194
cell =  [[3.8496, 0, 0], [-1.9248, 3.3338513944086, 0], [0, 0, 6.3624]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:39:25      -18.097835         0.809332
BFGS:    1 15:39:26      -18.116967         0.703533
BFGS:    2 15:39:26      -18.170936         0.266090
BFGS:    3 15:39:26      -18.181295         0.088698
BFGS:    4 15:39:26      -18.181653         0.052716
BFGS:    5 15:39:26      -18.181885         0.037656
BFGS:    6 15:39:26      -18.181928         0.038214
BFGS:    7 15:39:26      -18.182208         0.027594
BFGS:    8 15:39:26      -18.182303         0.017547
BFGS:    9 15:39:26      -18.182328         0.004047
BFGS:   10 15:39:26      -18.182329         0.000360
BFGS:   11 15:39:26      -18.182329         0.000020
BFGS:   12 15:39:26      -18.182329         0.000001
BFGS:   13 15:39:26      -18.182329         0.000000
BFGS:   14 15:39:26      -18.182329         0.000000
Minimization converged after 14 steps.
Maximum force component: 1.187797907648253e-10 eV/Angstrom
Maximum stress component: 9.41401282014246e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si']
basis =  [[0.33333333 0.66666667 0.56259388]
 [0.66666666 0.33333334 0.06259388]
 [0.66666666 0.33333334 0.43740612]
 [0.33333333 0.66666667 0.93740612]]
cellpar =  Cell([[3.786421933652738, 6.29379353448921e-18, -3.7212218311817173e-38], [-1.893210966826369, 3.279137583989864, -6.158019019127311e-38], [5.517283899151834e-37, 4.9187717096305896e-36, 6.1890130551025395]])
forces =  [[-8.08968397e-31  3.23347930e-31 -1.18779791e-10]
 [ 1.24456676e-31 -2.15565287e-31 -1.18779791e-10]
 [ 8.08968397e-31 -3.23347930e-31  1.18779791e-10]
 [-1.24456676e-31  2.15565287e-31  1.18779791e-10]]
stress =  [-6.23075735e-13 -6.23075735e-13  9.41401282e-13 -3.64410324e-33
 -7.01307995e-34  2.00485781e-28]
energy per atom =  -4.474847641332484
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0