element(s):
['Si']
AFLOW prototype label:
A_tI4_141_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:
['4.8146', '0.54949529']
model name:
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si']
representative atom coordinates =  [[0 0 0]]
spacegroup =  141
cell =  [[4.8146, 0, 0], [0, 4.8146, 0], [0, 0, 2.6456]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:24:52      -16.838501         1.396009
BFGS:    1 17:24:52      -16.872701         1.409433
BFGS:    2 17:24:52      -16.955752         1.194528
BFGS:    3 17:24:53      -17.018145         1.090489
BFGS:    4 17:24:53      -17.067605         1.334138
BFGS:    5 17:24:53      -17.117885         1.226025
BFGS:    6 17:24:53      -17.160476         1.079614
BFGS:    7 17:24:53      -17.195146         1.201580
BFGS:    8 17:24:53      -17.223457         0.960343
BFGS:    9 17:24:53      -17.219450         0.936085
BFGS:   10 17:24:53      -17.237197         0.087891
BFGS:   11 17:24:53      -17.237321         0.046093
BFGS:   12 17:24:53      -17.237345         0.002311
BFGS:   13 17:24:53      -17.237345         0.000231
BFGS:   14 17:24:53      -17.237345         0.000013
BFGS:   15 17:24:53      -17.237345         0.000000
BFGS:   16 17:24:53      -17.237345         0.000000
Minimization converged after 16 steps.
Maximum force component: 5.828200440753483e-31 eV/Angstrom
Maximum stress component: 4.6746489130985545e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si', 'Si', 'Si']
basis =  [[0.00000000e+00 3.98004938e-34 2.26537510e-32]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [0.00000000e+00 5.00000000e-01 2.50000000e-01]
 [5.00000000e-01 0.00000000e+00 7.50000000e-01]]
cellpar =  Cell([[4.546347399723142, 3.2650295299973524e-36, -1.880114256334796e-39], [8.939165023962793e-36, 4.5463473997231425, 3.802235680128231e-21], [-2.2477721733075443e-38, 2.8198367463334782e-22, 2.8388130243372993]])
forces =  [[-1.68114175e-31 -5.60380582e-32 -4.68661731e-53]
 [ 1.68114175e-31 -5.78924136e-53 -5.82820044e-31]
 [ 5.60380582e-32  5.60380582e-32  4.82630764e-31]
 [ 2.20090372e-67  1.12076116e-31  3.49910721e-32]]
stress =  [ 2.15534964e-12  2.15534964e-12 -4.67464891e-11 -2.46536178e-29
  1.61381513e-49  1.29885476e-63]
energy per atom =  -4.2386015321311845
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0