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:
ThreeBodyCluster_Gong_Gong_1993_Si__MO_407755720412_000
==== 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 16:39:19 -210.466672 0.364528
BFGS: 1 16:39:20 -210.508152 0.270201
BFGS: 2 16:39:20 -210.551946 0.247033
BFGS: 3 16:39:20 -210.557835 0.239909
BFGS: 4 16:39:21 -210.571707 0.215422
BFGS: 5 16:39:21 -210.577889 0.202697
BFGS: 6 16:39:21 -210.593467 0.167726
BFGS: 7 16:39:21 -210.611462 0.165755
BFGS: 8 16:39:21 -210.629655 0.170862
BFGS: 9 16:39:21 -210.646486 0.138271
BFGS: 10 16:39:21 -210.657815 0.059714
BFGS: 11 16:39:21 -210.659570 0.035069
BFGS: 12 16:39:21 -210.660082 0.016129
BFGS: 13 16:39:21 -210.660148 0.004496
BFGS: 14 16:39:21 -210.660155 0.000702
BFGS: 15 16:39:21 -210.660156 0.000091
BFGS: 16 16:39:21 -210.660156 0.000013
BFGS: 17 16:39:21 -210.660156 0.000001
BFGS: 18 16:39:21 -210.660156 0.000000
BFGS: 19 16:39:21 -210.660156 0.000000
Minimization converged after 19 steps.
Maximum force component: 1.8260050183770674e-09 eV/Angstrom
Maximum stress component: 2.723258726685743e-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 1.89546841e-35 5.00000000e-01]
[7.50000000e-01 1.89546841e-35 5.00000000e-01]
[5.00000000e-01 2.50000000e-01 0.00000000e+00]
[5.00000000e-01 7.50000000e-01 0.00000000e+00]
[0.00000000e+00 5.00000000e-01 2.50000000e-01]
[0.00000000e+00 5.00000000e-01 7.50000000e-01]
[6.83740044e-01 6.83740044e-01 6.83740044e-01]
[3.16259956e-01 3.16259956e-01 6.83740044e-01]
[3.16259956e-01 6.83740044e-01 3.16259956e-01]
[6.83740044e-01 3.16259956e-01 3.16259956e-01]
[1.83740044e-01 1.83740044e-01 8.16259956e-01]
[8.16259956e-01 8.16259956e-01 8.16259956e-01]
[1.83740044e-01 8.16259956e-01 1.83740044e-01]
[8.16259956e-01 1.83740044e-01 1.83740044e-01]
[3.16259956e-01 3.16259956e-01 3.16259956e-01]
[6.83740044e-01 6.83740044e-01 3.16259956e-01]
[6.83740044e-01 3.16259956e-01 6.83740044e-01]
[3.16259956e-01 6.83740044e-01 6.83740044e-01]
[8.16259956e-01 8.16259956e-01 1.83740044e-01]
[1.83740044e-01 1.83740044e-01 1.83740044e-01]
[8.16259956e-01 1.83740044e-01 8.16259956e-01]
[1.83740044e-01 8.16259956e-01 8.16259956e-01]
[1.66673156e-37 3.06621823e-01 1.18182414e-01]
[2.91499850e-38 6.93378177e-01 1.18182414e-01]
[0.00000000e+00 3.06621823e-01 8.81817586e-01]
[0.00000000e+00 6.93378177e-01 8.81817586e-01]
[1.18182414e-01 1.89546841e-35 3.06621823e-01]
[1.18182414e-01 0.00000000e+00 6.93378177e-01]
[8.81817586e-01 3.79093683e-35 3.06621823e-01]
[8.81817586e-01 0.00000000e+00 6.93378177e-01]
[3.06621823e-01 1.18182414e-01 0.00000000e+00]
[6.93378177e-01 1.18182414e-01 4.73867103e-36]
[3.06621823e-01 8.81817586e-01 0.00000000e+00]
[6.93378177e-01 8.81817586e-01 0.00000000e+00]
[8.06621823e-01 5.00000000e-01 3.81817586e-01]
[1.93378177e-01 5.00000000e-01 3.81817586e-01]
[8.06621823e-01 5.00000000e-01 6.18182414e-01]
[1.93378177e-01 5.00000000e-01 6.18182414e-01]
[5.00000000e-01 6.18182414e-01 1.93378177e-01]
[5.00000000e-01 6.18182414e-01 8.06621823e-01]
[5.00000000e-01 3.81817586e-01 1.93378177e-01]
[5.00000000e-01 3.81817586e-01 8.06621823e-01]
[6.18182414e-01 8.06621823e-01 5.00000000e-01]
[6.18182414e-01 1.93378177e-01 5.00000000e-01]
[3.81817586e-01 8.06621823e-01 5.00000000e-01]
[3.81817586e-01 1.93378177e-01 5.00000000e-01]]
cellpar = Cell([[10.160707139800126, -5.834623618359175e-32, 4.2922744661044483e-32], [-7.293461380568792e-32, 10.160707139800126, 3.3391524191157887e-18], [-3.2523523486820693e-32, 3.339152419115826e-18, 10.160707139800126]])
forces = [[ 8.34935899e-32 8.34935899e-32 4.17467950e-32]
[-2.50480770e-31 1.66987180e-31 4.17467950e-32]
[-1.13383685e-63 8.34935899e-32 1.66987180e-31]
[ 4.65697889e-64 -8.34935899e-32 4.17467950e-32]
[ 1.25240385e-31 4.17467950e-32 1.46113782e-31]
[ 1.25240385e-31 -5.48776417e-50 -1.66987180e-31]
[ 1.82600502e-09 1.82600502e-09 1.82600502e-09]
[-1.82600502e-09 -1.82600502e-09 1.82600502e-09]
[-1.82600502e-09 1.82600502e-09 -1.82600502e-09]
[ 1.82600502e-09 -1.82600502e-09 -1.82600502e-09]
[ 1.82600502e-09 1.82600502e-09 -1.82600502e-09]
[-1.82600502e-09 -1.82600502e-09 -1.82600502e-09]
[ 1.82600502e-09 -1.82600502e-09 1.82600502e-09]
[-1.82600502e-09 1.82600502e-09 1.82600502e-09]
[-1.82600502e-09 -1.82600502e-09 -1.82600502e-09]
[ 1.82600502e-09 1.82600502e-09 -1.82600502e-09]
[ 1.82600502e-09 -1.82600502e-09 1.82600502e-09]
[-1.82600502e-09 1.82600502e-09 1.82600502e-09]
[-1.82600502e-09 -1.82600502e-09 1.82600502e-09]
[ 1.82600502e-09 1.82600502e-09 1.82600502e-09]
[-1.82600502e-09 1.82600502e-09 -1.82600502e-09]
[ 1.82600502e-09 -1.82600502e-09 -1.82600502e-09]
[-1.25240385e-31 1.58480052e-09 -2.51964109e-10]
[-2.50480770e-31 -1.58480052e-09 -2.51964109e-10]
[ 1.66987180e-31 1.58480052e-09 2.51964109e-10]
[ 4.17467950e-32 -1.58480052e-09 2.51964109e-10]
[-2.51964109e-10 5.20902607e-28 1.58480052e-09]
[-2.51964109e-10 -5.21111341e-28 -1.58480052e-09]
[ 2.51964109e-10 5.20860860e-28 1.58480052e-09]
[ 2.51964109e-10 -5.20735620e-28 -1.58480052e-09]
[ 1.58480052e-09 -2.51964109e-10 -8.27621913e-29]
[-1.58480052e-09 -2.51964109e-10 -8.32214061e-29]
[ 1.58480052e-09 2.51964109e-10 8.28874317e-29]
[-1.58480052e-09 2.51964109e-10 8.28456849e-29]
[ 1.58480052e-09 8.28874317e-29 2.51964109e-10]
[-1.58480052e-09 8.26369509e-29 2.51964109e-10]
[ 1.58480052e-09 -8.27204445e-29 -2.51964109e-10]
[-1.58480052e-09 -8.25534573e-29 -2.51964109e-10]
[ 8.34935899e-32 -2.51964109e-10 -1.58480052e-09]
[ 8.34935899e-32 -2.51964109e-10 1.58480052e-09]
[-8.34935899e-32 2.51964109e-10 -1.58480052e-09]
[ 8.34935899e-32 2.51964109e-10 1.58480052e-09]
[-2.51964109e-10 1.58480052e-09 5.20735620e-28]
[-2.51964109e-10 -1.58480052e-09 -5.20652126e-28]
[ 2.51964109e-10 1.58480052e-09 5.20902607e-28]
[ 2.51964109e-10 -1.58480052e-09 -5.20986100e-28]]
stress = [-2.72325873e-11 -2.72325873e-11 -2.72325873e-11 -7.72208068e-28
2.38782551e-34 8.79168060e-51]
energy per atom = -4.579568602726531
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0