element(s):
['Si']
AFLOW prototype label:
A_cP46_223_cik
Parameter names:
['a', 'x2', 'y3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['10.227', '0.68367841', '0.30783925', '0.1171895']
model name:
MFF_MistriotisFlytzanisFarantos_1989_Si__MO_080526771943_001
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si', 'Si']
representative atom coordinates = [[0.25 0. 0.5 ]
[0.68367841 0.68367841 0.68367841]
[0. 0.30783925 0.1171895 ]]
spacegroup = 223
cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]]
=========================================
Step Time Energy fmax
BFGS: 0 16:38:54 -207.551075 0.665033
BFGS: 1 16:38:54 -207.699097 0.449200
BFGS: 2 16:38:55 -207.821365 0.082537
BFGS: 3 16:38:55 -207.824286 0.080402
BFGS: 4 16:38:55 -207.827730 0.074880
BFGS: 5 16:38:55 -207.828033 0.073576
BFGS: 6 16:38:55 -207.830277 0.060310
BFGS: 7 16:38:55 -207.832427 0.062130
BFGS: 8 16:38:55 -207.835589 0.058859
BFGS: 9 16:38:55 -207.837081 0.028228
BFGS: 10 16:38:55 -207.837394 0.004718
BFGS: 11 16:38:55 -207.837412 0.000562
BFGS: 12 16:38:56 -207.837412 0.000059
BFGS: 13 16:38:56 -207.837412 0.000012
BFGS: 14 16:38:56 -207.837412 0.000002
BFGS: 15 16:38:56 -207.837412 0.000000
BFGS: 16 16:38:56 -207.837412 0.000000
Minimization converged after 16 steps.
Maximum force component: 4.093645705041093e-09 eV/Angstrom
Maximum stress component: 3.0560938817308484e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[2.50000000e-01 0.00000000e+00 5.00000000e-01]
[7.50000000e-01 4.12811031e-36 5.00000000e-01]
[5.00000000e-01 2.50000000e-01 0.00000000e+00]
[5.00000000e-01 7.50000000e-01 2.35892018e-36]
[0.00000000e+00 5.00000000e-01 2.50000000e-01]
[2.03678886e-36 5.00000000e-01 7.50000000e-01]
[6.84323057e-01 6.84323057e-01 6.84323057e-01]
[3.15676943e-01 3.15676943e-01 6.84323057e-01]
[3.15676943e-01 6.84323057e-01 3.15676943e-01]
[6.84323057e-01 3.15676943e-01 3.15676943e-01]
[1.84323057e-01 1.84323057e-01 8.15676943e-01]
[8.15676943e-01 8.15676943e-01 8.15676943e-01]
[1.84323057e-01 8.15676943e-01 1.84323057e-01]
[8.15676943e-01 1.84323057e-01 1.84323057e-01]
[3.15676943e-01 3.15676943e-01 3.15676943e-01]
[6.84323057e-01 6.84323057e-01 3.15676943e-01]
[6.84323057e-01 3.15676943e-01 6.84323057e-01]
[3.15676943e-01 6.84323057e-01 6.84323057e-01]
[8.15676943e-01 8.15676943e-01 1.84323057e-01]
[1.84323057e-01 1.84323057e-01 1.84323057e-01]
[8.15676943e-01 1.84323057e-01 8.15676943e-01]
[1.84323057e-01 8.15676943e-01 8.15676943e-01]
[1.83947958e-36 3.05435685e-01 1.18962110e-01]
[0.00000000e+00 6.94564315e-01 1.18962110e-01]
[0.00000000e+00 3.05435685e-01 8.81037890e-01]
[0.00000000e+00 6.94564315e-01 8.81037890e-01]
[1.18962110e-01 4.12811031e-36 3.05435685e-01]
[1.18962110e-01 0.00000000e+00 6.94564315e-01]
[8.81037890e-01 4.12811031e-36 3.05435685e-01]
[8.81037890e-01 2.35892018e-36 6.94564315e-01]
[3.05435685e-01 1.18962110e-01 4.57040784e-36]
[6.94564315e-01 1.18962110e-01 0.00000000e+00]
[3.05435685e-01 8.81037890e-01 0.00000000e+00]
[6.94564315e-01 8.81037890e-01 0.00000000e+00]
[8.05435685e-01 5.00000000e-01 3.81037890e-01]
[1.94564315e-01 5.00000000e-01 3.81037890e-01]
[8.05435685e-01 5.00000000e-01 6.18962110e-01]
[1.94564315e-01 5.00000000e-01 6.18962110e-01]
[5.00000000e-01 6.18962110e-01 1.94564315e-01]
[5.00000000e-01 6.18962110e-01 8.05435685e-01]
[5.00000000e-01 3.81037890e-01 1.94564315e-01]
[5.00000000e-01 3.81037890e-01 8.05435685e-01]
[6.18962110e-01 8.05435685e-01 5.00000000e-01]
[6.18962110e-01 1.94564315e-01 5.00000000e-01]
[3.81037890e-01 8.05435685e-01 5.00000000e-01]
[3.81037890e-01 1.94564315e-01 5.00000000e-01]]
cellpar = Cell([[10.205569711483443, -2.561742409362261e-32, 2.3287155152485463e-32], [-2.43721350164896e-32, 10.205569711483443, 8.983057765360742e-20], [-2.2682928428558212e-32, 8.983057765364772e-20, 10.205569711483443]])
forces = [[ 8.38622392e-32 1.57241698e-32 1.38405920e-52]
[ 3.75512197e-65 -1.57241698e-32 -1.38405920e-52]
[-5.82476414e-65 2.30676533e-52 2.62069497e-32]
[ 6.72315747e-66 2.09655598e-32 -2.55517760e-32]
[ 2.94828185e-33 -7.40060462e-66 6.72741441e-66]
[-2.62069497e-33 6.57831522e-66 -5.97992392e-66]
[ 7.78461484e-10 7.78461484e-10 7.78461484e-10]
[-7.78461484e-10 -7.78461484e-10 7.78461484e-10]
[-7.78461484e-10 7.78461484e-10 -7.78461484e-10]
[ 7.78461484e-10 -7.78461484e-10 -7.78461484e-10]
[ 7.78461484e-10 7.78461484e-10 -7.78461484e-10]
[-7.78461484e-10 -7.78461484e-10 -7.78461484e-10]
[ 7.78461484e-10 -7.78461484e-10 7.78461484e-10]
[-7.78461484e-10 7.78461484e-10 7.78461484e-10]
[-7.78461484e-10 -7.78461484e-10 -7.78461484e-10]
[ 7.78461484e-10 7.78461484e-10 -7.78461484e-10]
[ 7.78461484e-10 -7.78461484e-10 7.78461484e-10]
[-7.78461484e-10 7.78461484e-10 7.78461484e-10]
[-7.78461484e-10 -7.78461484e-10 7.78461484e-10]
[ 7.78461484e-10 7.78461484e-10 7.78461484e-10]
[-7.78461484e-10 7.78461484e-10 -7.78461484e-10]
[ 7.78461484e-10 -7.78461484e-10 -7.78461484e-10]
[ 4.19311196e-32 1.43279377e-09 4.09364571e-09]
[-4.19311196e-32 -1.43279377e-09 4.09364571e-09]
[ 4.19311196e-32 1.43279377e-09 -4.09364571e-09]
[ 8.38622392e-32 -1.43279377e-09 -4.09364571e-09]
[ 4.09364571e-09 1.25696815e-29 1.43279377e-09]
[ 4.09364571e-09 -1.26535438e-29 -1.43279377e-09]
[-4.09364571e-09 1.26535438e-29 1.43279377e-09]
[-4.09364571e-09 -1.25696815e-29 -1.43279377e-09]
[ 1.43279377e-09 4.09364571e-09 3.60327320e-29]
[-1.43279377e-09 4.09364571e-09 3.59488698e-29]
[ 1.43279377e-09 -4.09364571e-09 -3.59488698e-29]
[-1.43279377e-09 -4.09364571e-09 -3.58859731e-29]
[ 1.43279377e-09 -3.60327320e-29 -4.09364571e-09]
[-1.43279377e-09 -3.61375598e-29 -4.09364571e-09]
[ 1.43279377e-09 3.60746631e-29 4.09364571e-09]
[-1.43279377e-09 3.60012837e-29 4.09364571e-09]
[-6.28966794e-32 4.09364571e-09 -1.43279377e-09]
[ 4.19311196e-32 4.09364571e-09 1.43279377e-09]
[-1.25793359e-31 -4.09364571e-09 -1.43279377e-09]
[ 4.19311196e-32 -4.09364571e-09 1.43279377e-09]
[ 4.09364571e-09 1.43279377e-09 1.26535438e-29]
[ 4.09364571e-09 -1.43279377e-09 -1.26535438e-29]
[-4.09364571e-09 1.43279377e-09 1.26430610e-29]
[-4.09364571e-09 -1.43279377e-09 -1.26954749e-29]]
stress = [ 3.05609388e-11 3.05609388e-11 3.05609388e-11 1.04150505e-28
-1.57791894e-34 -4.67864784e-52]
energy per atom = -4.518204610388557
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0