element(s):
['Si']
AFLOW prototype label:
A_cF136_227_aeg
Parameter names:
['a', 'x2', 'x3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['14.7362', '0.76473335', '0.31636148', '0.12789779']
model name:
SW_LeeHwang_2012LDA_Si__MO_517338295712_001
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si', 'Si']
representative atom coordinates = [[0. 0. 0. ]
[0.88973335 0.88973335 0.88973335]
[0.44136148 0.44136148 0.25289779]]
spacegroup = 227
cell = [[14.7362, 0, 0], [0, 14.7362, 0], [0, 0, 14.7362]]
=========================================
Step Time Energy fmax
BFGS: 0 16:40:20 -347.679919 1.0311
BFGS: 1 16:40:21 -348.283731 1.0372
BFGS: 2 16:40:21 -350.222789 1.0256
BFGS: 3 16:40:22 -352.011275 0.9675
BFGS: 4 16:40:22 -353.611354 0.8616
BFGS: 5 16:40:23 -354.963817 0.7060
BFGS: 6 16:40:24 -355.996988 0.4992
BFGS: 7 16:40:25 -356.631043 0.2394
BFGS: 8 16:40:25 -356.789345 0.0998
BFGS: 9 16:40:26 -356.796404 0.1001
BFGS: 10 16:40:27 -356.798739 0.0982
BFGS: 11 16:40:28 -356.804850 0.0881
BFGS: 12 16:40:28 -356.805601 0.0858
BFGS: 13 16:40:29 -356.806623 0.0831
BFGS: 14 16:40:29 -356.808553 0.0788
BFGS: 15 16:40:30 -356.813543 0.0685
BFGS: 16 16:40:31 -356.820772 0.0554
BFGS: 17 16:40:32 -356.828430 0.0538
BFGS: 18 16:40:32 -356.836176 0.0515
BFGS: 19 16:40:33 -356.843258 0.0435
BFGS: 20 16:40:33 -356.848727 0.0303
BFGS: 21 16:40:34 -356.851421 0.0103
BFGS: 22 16:40:34 -356.851624 0.0081
BFGS: 23 16:40:35 -356.851830 0.0042
BFGS: 24 16:40:36 -356.851887 0.0021
BFGS: 25 16:40:36 -356.851919 0.0008
BFGS: 26 16:40:37 -356.851924 0.0002
BFGS: 27 16:40:37 -356.851924 0.0000
BFGS: 28 16:40:38 -356.851924 0.0000
BFGS: 29 16:40:39 -356.851924 0.0000
BFGS: 30 16:40:39 -356.851924 0.0000
BFGS: 31 16:40:40 -356.851924 0.0000
Minimization converged after 31 steps.
Maximum force component: 1.5249436624660172e-09 eV/Angstrom
Maximum stress component: 4.4665788710765964e-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', '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', '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 = [[0.00000000e+00 2.88575637e-33 6.42242909e-34]
[2.70258708e-33 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 4.56043608e-33 5.00000000e-01]
[7.50000000e-01 2.50000000e-01 7.50000000e-01]
[2.50000000e-01 2.50000000e-01 2.50000000e-01]
[2.50000000e-01 7.50000000e-01 7.50000000e-01]
[7.50000000e-01 7.50000000e-01 2.50000000e-01]
[9.03545780e-01 9.03545780e-01 9.03545780e-01]
[9.64542199e-02 5.96454220e-01 4.03545780e-01]
[5.96454220e-01 4.03545780e-01 9.64542199e-02]
[4.03545780e-01 9.64542199e-02 5.96454220e-01]
[6.53545780e-01 1.53545780e-01 8.46454220e-01]
[3.46454220e-01 3.46454220e-01 3.46454220e-01]
[1.53545780e-01 8.46454220e-01 6.53545780e-01]
[8.46454220e-01 6.53545780e-01 1.53545780e-01]
[1.53545780e-01 6.53545780e-01 8.46454220e-01]
[6.53545780e-01 8.46454220e-01 1.53545780e-01]
[8.46454220e-01 1.53545780e-01 6.53545780e-01]
[5.96454220e-01 9.64542199e-02 4.03545780e-01]
[9.64542199e-02 4.03545780e-01 5.96454220e-01]
[4.03545780e-01 5.96454220e-01 9.64542199e-02]
[9.03545780e-01 4.03545780e-01 4.03545780e-01]
[9.64542199e-02 9.64542199e-02 9.03545780e-01]
[5.96454220e-01 9.03545780e-01 5.96454220e-01]
[6.53545780e-01 6.53545780e-01 3.46454220e-01]
[3.46454220e-01 8.46454220e-01 8.46454220e-01]
[1.53545780e-01 3.46454220e-01 1.53545780e-01]
[1.53545780e-01 1.53545780e-01 3.46454220e-01]
[6.53545780e-01 3.46454220e-01 6.53545780e-01]
[5.96454220e-01 5.96454220e-01 9.03545780e-01]
[9.64542199e-02 9.03545780e-01 9.64542199e-02]
[4.03545780e-01 9.03545780e-01 4.03545780e-01]
[9.03545780e-01 9.64542199e-02 9.64542199e-02]
[8.46454220e-01 3.46454220e-01 8.46454220e-01]
[3.46454220e-01 6.53545780e-01 6.53545780e-01]
[3.46454220e-01 1.53545780e-01 1.53545780e-01]
[9.03545780e-01 5.96454220e-01 5.96454220e-01]
[4.03545780e-01 4.03545780e-01 9.03545780e-01]
[8.46454220e-01 8.46454220e-01 3.46454220e-01]
[4.38564059e-01 4.38564059e-01 2.56639670e-01]
[5.61435941e-01 6.14359409e-02 7.56639670e-01]
[6.14359409e-02 9.38564059e-01 7.43360330e-01]
[9.38564059e-01 5.61435941e-01 2.43360330e-01]
[2.56639670e-01 4.38564059e-01 4.38564059e-01]
[7.56639670e-01 5.61435941e-01 6.14359409e-02]
[7.43360330e-01 6.14359409e-02 9.38564059e-01]
[2.43360330e-01 9.38564059e-01 5.61435941e-01]
[4.38564059e-01 2.56639670e-01 4.38564059e-01]
[6.14359409e-02 7.56639670e-01 5.61435941e-01]
[9.38564059e-01 7.43360330e-01 6.14359409e-02]
[5.61435941e-01 2.43360330e-01 9.38564059e-01]
[1.88564059e-01 6.88564059e-01 4.93360330e-01]
[8.11435941e-01 8.11435941e-01 9.93360330e-01]
[6.88564059e-01 3.11435941e-01 6.63966977e-03]
[3.11435941e-01 1.88564059e-01 5.06639670e-01]
[1.88564059e-01 5.06639670e-01 3.11435941e-01]
[3.11435941e-01 6.63966977e-03 6.88564059e-01]
[8.11435941e-01 9.93360330e-01 8.11435941e-01]
[6.88564059e-01 4.93360330e-01 1.88564059e-01]
[6.63966977e-03 6.88564059e-01 3.11435941e-01]
[5.06639670e-01 3.11435941e-01 1.88564059e-01]
[4.93360330e-01 1.88564059e-01 6.88564059e-01]
[9.93360330e-01 8.11435941e-01 8.11435941e-01]
[6.88564059e-01 1.88564059e-01 4.93360330e-01]
[1.88564059e-01 3.11435941e-01 5.06639670e-01]
[3.11435941e-01 6.88564059e-01 6.63966977e-03]
[4.93360330e-01 6.88564059e-01 1.88564059e-01]
[5.06639670e-01 1.88564059e-01 3.11435941e-01]
[6.63966977e-03 3.11435941e-01 6.88564059e-01]
[1.88564059e-01 4.93360330e-01 6.88564059e-01]
[3.11435941e-01 5.06639670e-01 1.88564059e-01]
[6.88564059e-01 6.63966977e-03 3.11435941e-01]
[6.14359409e-02 5.61435941e-01 7.56639670e-01]
[5.61435941e-01 9.38564059e-01 2.43360330e-01]
[9.38564059e-01 6.14359409e-02 7.43360330e-01]
[6.14359409e-02 7.43360330e-01 9.38564059e-01]
[9.38564059e-01 2.43360330e-01 5.61435941e-01]
[5.61435941e-01 7.56639670e-01 6.14359409e-02]
[2.43360330e-01 5.61435941e-01 9.38564059e-01]
[7.43360330e-01 9.38564059e-01 6.14359409e-02]
[7.56639670e-01 6.14359409e-02 5.61435941e-01]
[4.38564059e-01 9.38564059e-01 7.56639670e-01]
[5.61435941e-01 5.61435941e-01 2.56639670e-01]
[6.14359409e-02 4.38564059e-01 2.43360330e-01]
[2.56639670e-01 9.38564059e-01 9.38564059e-01]
[7.43360330e-01 5.61435941e-01 4.38564059e-01]
[2.43360330e-01 4.38564059e-01 6.14359409e-02]
[4.38564059e-01 7.56639670e-01 9.38564059e-01]
[6.14359409e-02 2.56639670e-01 6.14359409e-02]
[5.61435941e-01 7.43360330e-01 4.38564059e-01]
[1.88564059e-01 1.88564059e-01 9.93360330e-01]
[8.11435941e-01 3.11435941e-01 4.93360330e-01]
[6.88564059e-01 8.11435941e-01 5.06639670e-01]
[1.88564059e-01 6.63966977e-03 8.11435941e-01]
[8.11435941e-01 4.93360330e-01 3.11435941e-01]
[6.88564059e-01 9.93360330e-01 6.88564059e-01]
[6.63966977e-03 1.88564059e-01 8.11435941e-01]
[5.06639670e-01 8.11435941e-01 6.88564059e-01]
[9.93360330e-01 3.11435941e-01 3.11435941e-01]
[6.88564059e-01 6.88564059e-01 9.93360330e-01]
[1.88564059e-01 8.11435941e-01 6.63966977e-03]
[5.06639670e-01 6.88564059e-01 8.11435941e-01]
[6.63966977e-03 8.11435941e-01 1.88564059e-01]
[1.88564059e-01 9.93360330e-01 1.88564059e-01]
[6.88564059e-01 5.06639670e-01 8.11435941e-01]
[6.14359409e-02 6.14359409e-02 2.56639670e-01]
[5.61435941e-01 4.38564059e-01 7.43360330e-01]
[6.14359409e-02 2.43360330e-01 4.38564059e-01]
[5.61435941e-01 2.56639670e-01 5.61435941e-01]
[2.43360330e-01 6.14359409e-02 4.38564059e-01]
[7.43360330e-01 4.38564059e-01 5.61435941e-01]
[9.38564059e-01 4.38564059e-01 7.56639670e-01]
[4.38564059e-01 5.61435941e-01 7.43360330e-01]
[7.56639670e-01 4.38564059e-01 9.38564059e-01]
[2.56639670e-01 5.61435941e-01 5.61435941e-01]
[9.38564059e-01 2.56639670e-01 9.38564059e-01]
[4.38564059e-01 7.43360330e-01 5.61435941e-01]
[3.11435941e-01 8.11435941e-01 4.93360330e-01]
[8.11435941e-01 1.88564059e-01 6.63966977e-03]
[8.11435941e-01 6.63966977e-03 1.88564059e-01]
[3.11435941e-01 9.93360330e-01 3.11435941e-01]
[9.93360330e-01 1.88564059e-01 1.88564059e-01]
[4.93360330e-01 8.11435941e-01 3.11435941e-01]
[8.11435941e-01 6.88564059e-01 5.06639670e-01]
[9.93360330e-01 6.88564059e-01 6.88564059e-01]
[8.11435941e-01 5.06639670e-01 6.88564059e-01]
[4.38564059e-01 6.14359409e-02 2.43360330e-01]
[4.38564059e-01 2.43360330e-01 6.14359409e-02]
[2.56639670e-01 6.14359409e-02 6.14359409e-02]
[9.38564059e-01 9.38564059e-01 2.56639670e-01]
[7.56639670e-01 9.38564059e-01 4.38564059e-01]
[9.38564059e-01 7.56639670e-01 4.38564059e-01]
[3.11435941e-01 3.11435941e-01 9.93360330e-01]
[3.11435941e-01 4.93360330e-01 8.11435941e-01]
[4.93360330e-01 3.11435941e-01 8.11435941e-01]]
cellpar = Cell([[14.780943490663834, 9.943141784252494e-34, -1.7492627233666676e-33], [2.8992674414763005e-33, 14.780943490663834, 1.740242446705139e-18], [4.998097863133209e-34, 1.740242446705137e-18, 14.780943490663834]])
forces = [[-6.07297316e-32 -7.15004808e-51 -6.07297316e-32]
[-1.82189195e-31 1.51824329e-31 -7.59121645e-32]
[-3.67630022e-65 -1.82189195e-31 -3.03648658e-32]
[ 6.07297316e-32 -1.06277030e-31 -4.55472987e-32]
[-3.03648658e-32 -1.20657061e-50 -1.02481422e-31]
[-1.13868247e-32 3.03648658e-32 3.03648658e-32]
[ 2.04962844e-31 -2.65692576e-32 4.17516905e-32]
[ 1.51824329e-31 9.86858138e-32 -9.10945974e-32]
[-1.34298705e-09 -1.34298705e-09 -1.34298705e-09]
[ 1.34298705e-09 1.34298705e-09 -1.34298705e-09]
[ 1.34298705e-09 -1.34298705e-09 1.34298705e-09]
[-1.34298705e-09 1.34298705e-09 1.34298705e-09]
[-1.34298705e-09 -1.34298705e-09 1.34298705e-09]
[ 1.34298705e-09 1.34298705e-09 1.34298705e-09]
[-1.34298705e-09 1.34298705e-09 -1.34298705e-09]
[ 1.34298705e-09 -1.34298705e-09 -1.34298705e-09]
[-1.34298705e-09 -1.34298705e-09 1.34298705e-09]
[-1.34298705e-09 1.34298705e-09 -1.34298705e-09]
[ 1.34298705e-09 -1.34298705e-09 -1.34298705e-09]
[ 1.34298705e-09 1.34298705e-09 -1.34298705e-09]
[ 1.34298705e-09 -1.34298705e-09 1.34298705e-09]
[-1.34298705e-09 1.34298705e-09 1.34298705e-09]
[-1.34298705e-09 -1.34298705e-09 -1.34298705e-09]
[ 1.34298705e-09 1.34298705e-09 -1.34298705e-09]
[ 1.34298705e-09 -1.34298705e-09 1.34298705e-09]
[-1.34298705e-09 -1.34298705e-09 1.34298705e-09]
[ 1.34298705e-09 1.34298705e-09 1.34298705e-09]
[-1.34298705e-09 1.34298705e-09 -1.34298705e-09]
[-1.34298705e-09 -1.34298705e-09 1.34298705e-09]
[-1.34298705e-09 1.34298705e-09 -1.34298705e-09]
[ 1.34298705e-09 1.34298705e-09 -1.34298705e-09]
[ 1.34298705e-09 -1.34298705e-09 1.34298705e-09]
[-1.34298705e-09 -1.34298705e-09 -1.34298705e-09]
[-1.34298705e-09 1.34298705e-09 1.34298705e-09]
[ 1.34298705e-09 1.34298705e-09 1.34298705e-09]
[ 1.34298705e-09 -1.34298705e-09 -1.34298705e-09]
[ 1.34298705e-09 -1.34298705e-09 -1.34298705e-09]
[-1.34298705e-09 1.34298705e-09 1.34298705e-09]
[-1.34298705e-09 -1.34298705e-09 -1.34298705e-09]
[ 1.34298705e-09 1.34298705e-09 1.34298705e-09]
[-1.35634033e-09 -1.35634033e-09 1.52494366e-09]
[ 1.35634033e-09 1.35634033e-09 1.52494366e-09]
[ 1.35634033e-09 -1.35634033e-09 -1.52494366e-09]
[-1.35634033e-09 1.35634033e-09 -1.52494366e-09]
[ 1.52494366e-09 -1.35634033e-09 -1.35634033e-09]
[ 1.52494366e-09 1.35634033e-09 1.35634033e-09]
[-1.52494366e-09 1.35634033e-09 -1.35634033e-09]
[-1.52494366e-09 -1.35634033e-09 1.35634033e-09]
[-1.35634033e-09 1.52494366e-09 -1.35634033e-09]
[ 1.35634033e-09 1.52494366e-09 1.35634033e-09]
[-1.35634033e-09 -1.52494366e-09 1.35634033e-09]
[ 1.35634033e-09 -1.52494366e-09 -1.35634033e-09]
[-1.35634033e-09 -1.35634033e-09 -1.52494366e-09]
[ 1.35634033e-09 1.35634033e-09 -1.52494366e-09]
[-1.35634033e-09 1.35634033e-09 1.52494366e-09]
[ 1.35634033e-09 -1.35634033e-09 1.52494366e-09]
[-1.35634033e-09 1.52494366e-09 1.35634033e-09]
[ 1.35634033e-09 1.52494366e-09 -1.35634033e-09]
[ 1.35634033e-09 -1.52494366e-09 1.35634033e-09]
[-1.35634033e-09 -1.52494366e-09 -1.35634033e-09]
[ 1.52494366e-09 -1.35634033e-09 1.35634033e-09]
[ 1.52494366e-09 1.35634033e-09 -1.35634033e-09]
[-1.52494366e-09 -1.35634033e-09 -1.35634033e-09]
[-1.52494366e-09 1.35634033e-09 1.35634033e-09]
[-1.35634033e-09 -1.35634033e-09 -1.52494366e-09]
[-1.35634033e-09 1.35634033e-09 1.52494366e-09]
[ 1.35634033e-09 -1.35634033e-09 1.52494366e-09]
[-1.52494366e-09 -1.35634033e-09 -1.35634033e-09]
[ 1.52494366e-09 -1.35634033e-09 1.35634033e-09]
[ 1.52494366e-09 1.35634033e-09 -1.35634033e-09]
[-1.35634033e-09 -1.52494366e-09 -1.35634033e-09]
[ 1.35634033e-09 1.52494366e-09 -1.35634033e-09]
[-1.35634033e-09 1.52494366e-09 1.35634033e-09]
[ 1.35634033e-09 1.35634033e-09 1.52494366e-09]
[ 1.35634033e-09 -1.35634033e-09 -1.52494366e-09]
[-1.35634033e-09 1.35634033e-09 -1.52494366e-09]
[ 1.35634033e-09 -1.52494366e-09 -1.35634033e-09]
[-1.35634033e-09 -1.52494366e-09 1.35634033e-09]
[ 1.35634033e-09 1.52494366e-09 1.35634033e-09]
[-1.52494366e-09 1.35634033e-09 -1.35634033e-09]
[-1.52494366e-09 -1.35634033e-09 1.35634033e-09]
[ 1.52494366e-09 1.35634033e-09 1.35634033e-09]
[-1.35634033e-09 -1.35634033e-09 1.52494366e-09]
[ 1.35634033e-09 1.35634033e-09 1.52494366e-09]
[ 1.35634033e-09 -1.35634033e-09 -1.52494366e-09]
[ 1.52494366e-09 -1.35634033e-09 -1.35634033e-09]
[-1.52494366e-09 1.35634033e-09 -1.35634033e-09]
[-1.52494366e-09 -1.35634033e-09 1.35634033e-09]
[-1.35634033e-09 1.52494366e-09 -1.35634033e-09]
[ 1.35634033e-09 1.52494366e-09 1.35634033e-09]
[ 1.35634033e-09 -1.52494366e-09 -1.35634033e-09]
[-1.35634033e-09 -1.35634033e-09 -1.52494366e-09]
[ 1.35634033e-09 1.35634033e-09 -1.52494366e-09]
[-1.35634033e-09 1.35634033e-09 1.52494366e-09]
[-1.35634033e-09 1.52494366e-09 1.35634033e-09]
[ 1.35634033e-09 -1.52494366e-09 1.35634033e-09]
[-1.35634033e-09 -1.52494366e-09 -1.35634033e-09]
[ 1.52494366e-09 -1.35634033e-09 1.35634033e-09]
[ 1.52494366e-09 1.35634033e-09 -1.35634033e-09]
[-1.52494366e-09 1.35634033e-09 1.35634033e-09]
[-1.35634033e-09 -1.35634033e-09 -1.52494366e-09]
[-1.35634033e-09 1.35634033e-09 1.52494366e-09]
[ 1.52494366e-09 -1.35634033e-09 1.35634033e-09]
[ 1.52494366e-09 1.35634033e-09 -1.35634033e-09]
[-1.35634033e-09 -1.52494366e-09 -1.35634033e-09]
[-1.35634033e-09 1.52494366e-09 1.35634033e-09]
[ 1.35634033e-09 1.35634033e-09 1.52494366e-09]
[ 1.35634033e-09 -1.35634033e-09 -1.52494366e-09]
[ 1.35634033e-09 -1.52494366e-09 -1.35634033e-09]
[ 1.35634033e-09 1.52494366e-09 1.35634033e-09]
[-1.52494366e-09 1.35634033e-09 -1.35634033e-09]
[-1.52494366e-09 -1.35634033e-09 1.35634033e-09]
[-1.35634033e-09 -1.35634033e-09 1.52494366e-09]
[-1.35634033e-09 1.35634033e-09 -1.52494366e-09]
[ 1.52494366e-09 -1.35634033e-09 -1.35634033e-09]
[ 1.52494366e-09 1.35634033e-09 1.35634033e-09]
[-1.35634033e-09 1.52494366e-09 -1.35634033e-09]
[-1.35634033e-09 -1.52494366e-09 1.35634033e-09]
[ 1.35634033e-09 1.35634033e-09 -1.52494366e-09]
[ 1.35634033e-09 -1.35634033e-09 1.52494366e-09]
[ 1.35634033e-09 1.52494366e-09 -1.35634033e-09]
[ 1.35634033e-09 -1.52494366e-09 1.35634033e-09]
[-1.52494366e-09 -1.35634033e-09 -1.35634033e-09]
[-1.52494366e-09 1.35634033e-09 1.35634033e-09]
[ 1.35634033e-09 -1.35634033e-09 1.52494366e-09]
[-1.52494366e-09 -1.35634033e-09 -1.35634033e-09]
[ 1.35634033e-09 1.52494366e-09 -1.35634033e-09]
[-1.35634033e-09 1.35634033e-09 -1.52494366e-09]
[-1.35634033e-09 -1.52494366e-09 1.35634033e-09]
[ 1.52494366e-09 1.35634033e-09 1.35634033e-09]
[-1.35634033e-09 -1.35634033e-09 1.52494366e-09]
[ 1.52494366e-09 -1.35634033e-09 -1.35634033e-09]
[-1.35634033e-09 1.52494366e-09 -1.35634033e-09]
[ 1.35634033e-09 1.35634033e-09 -1.52494366e-09]
[ 1.35634033e-09 -1.52494366e-09 1.35634033e-09]
[-1.52494366e-09 1.35634033e-09 1.35634033e-09]]
stress = [-4.46657887e-11 -4.46657887e-11 -4.46657887e-11 -5.87869705e-27
-2.25671200e-34 -2.35997447e-50]
energy per atom = -2.623911206268155
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0