element(s):
['O', 'Si']
AFLOW prototype label:
A2B_hP36_181_fhij_k
Parameter names:
['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.8591', '1.9825196', '0.80320827', '0.8165556', '0.81232594', '0.60639', '0.59502244', '0.77236726', '0.45096384']
model name:
Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'O', 'O', 'O', 'Si']
representative atom coordinates = [[0.5 0. 0.80320827]
[0.8165556 0. 0.5 ]
[0.81232594 0.62465188 0. ]
[0.60639 0.21278 0.5 ]
[0.59502244 0.77236726 0.45096384]]
spacegroup = 181
cell = [[6.8591, 0, 0], [-3.42955, 5.9401548470978, 0], [0, 0, 13.5983]]
=========================================
Step Time Energy fmax
BFGS: 0 23:12:56 -258.059906 2.5946
BFGS: 1 23:12:56 -258.518427 0.8089
BFGS: 2 23:12:56 -258.673462 0.7065
BFGS: 3 23:12:56 -258.767524 0.7910
BFGS: 4 23:12:56 -258.827273 0.8290
BFGS: 5 23:12:56 -258.890592 0.8279
BFGS: 6 23:12:56 -258.947704 0.7956
BFGS: 7 23:12:56 -259.004178 0.7507
BFGS: 8 23:12:56 -259.059547 0.7005
BFGS: 9 23:12:56 -259.113133 0.6485
BFGS: 10 23:12:56 -259.164533 0.5960
BFGS: 11 23:12:56 -259.213514 0.5438
BFGS: 12 23:12:56 -259.259910 0.4922
BFGS: 13 23:12:56 -259.303568 0.4414
BFGS: 14 23:12:56 -259.344354 0.3921
BFGS: 15 23:12:56 -259.382119 0.3440
BFGS: 16 23:12:56 -259.416699 0.3114
BFGS: 17 23:12:56 -259.447957 0.2986
BFGS: 18 23:12:56 -259.475756 0.2805
BFGS: 19 23:12:56 -259.499968 0.2569
BFGS: 20 23:12:56 -259.520421 0.2277
BFGS: 21 23:12:56 -259.536963 0.2286
BFGS: 22 23:12:56 -259.549502 0.2524
BFGS: 23 23:12:56 -259.557967 0.2735
BFGS: 24 23:12:56 -259.562345 0.2831
BFGS: 25 23:12:56 -259.565774 0.2782
BFGS: 26 23:12:56 -259.572226 0.2495
BFGS: 27 23:12:57 -259.577011 0.2111
BFGS: 28 23:12:57 -259.581096 0.1691
BFGS: 29 23:12:57 -259.584891 0.1323
BFGS: 30 23:12:57 -259.590156 0.1162
BFGS: 31 23:12:57 -259.595617 0.1412
BFGS: 32 23:12:57 -259.600356 0.1323
BFGS: 33 23:12:57 -259.603775 0.0947
BFGS: 34 23:12:57 -259.606232 0.0478
BFGS: 35 23:12:57 -259.607758 0.0206
BFGS: 36 23:12:57 -259.608237 0.0166
BFGS: 37 23:12:57 -259.608329 0.0082
BFGS: 38 23:12:57 -259.608345 0.0032
BFGS: 39 23:12:57 -259.608349 0.0012
BFGS: 40 23:12:57 -259.608350 0.0004
BFGS: 41 23:12:57 -259.608350 0.0001
BFGS: 42 23:12:57 -259.608350 0.0000
BFGS: 43 23:12:57 -259.608350 0.0000
BFGS: 44 23:12:57 -259.608350 0.0000
BFGS: 45 23:12:57 -259.608350 0.0000
BFGS: 46 23:12:57 -259.608350 0.0000
BFGS: 47 23:12:57 -259.608350 0.0000
BFGS: 48 23:12:57 -259.608350 0.0000
Minimization converged after 48 steps.
Maximum force component: 5.792729489305145e-09 eV/Angstrom
Maximum stress component: 3.245371378828738e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[5.00000000e-01 4.37654834e-33 8.04201757e-01]
[1.00000000e+00 5.00000000e-01 1.37535090e-01]
[5.00000000e-01 5.00000000e-01 4.70868424e-01]
[1.00000000e+00 5.00000000e-01 5.29131576e-01]
[5.00000000e-01 5.79328085e-33 1.95798243e-01]
[5.00000000e-01 5.00000000e-01 8.62464910e-01]
[7.98535843e-01 0.00000000e+00 5.00000000e-01]
[1.00000000e+00 7.98535843e-01 8.33333333e-01]
[2.01464157e-01 2.01464157e-01 1.66666667e-01]
[2.01464157e-01 0.00000000e+00 5.00000000e-01]
[1.00000000e+00 2.01464157e-01 8.33333333e-01]
[7.98535843e-01 7.98535843e-01 1.66666667e-01]
[8.04091487e-01 6.08182973e-01 6.29588840e-33]
[3.91817027e-01 1.95908513e-01 3.33333333e-01]
[8.04091487e-01 1.95908513e-01 6.66666667e-01]
[1.95908513e-01 3.91817027e-01 8.76737769e-33]
[6.08182973e-01 8.04091487e-01 3.33333333e-01]
[1.95908513e-01 8.04091487e-01 6.66666667e-01]
[6.11366260e-01 2.22732520e-01 5.00000000e-01]
[7.77267480e-01 3.88633740e-01 8.33333333e-01]
[6.11366260e-01 3.88633740e-01 1.66666667e-01]
[3.88633740e-01 7.77267480e-01 5.00000000e-01]
[2.22732520e-01 6.11366260e-01 8.33333333e-01]
[3.88633740e-01 6.11366260e-01 1.66666667e-01]
[5.88159422e-01 7.67956447e-01 4.51732367e-01]
[2.32043553e-01 8.20202975e-01 7.85065701e-01]
[1.79797025e-01 4.11840578e-01 1.18399034e-01]
[4.11840578e-01 2.32043553e-01 4.51732367e-01]
[7.67956447e-01 1.79797025e-01 7.85065701e-01]
[8.20202975e-01 5.88159422e-01 1.18399034e-01]
[7.67956447e-01 5.88159422e-01 8.81600966e-01]
[8.20202975e-01 2.32043553e-01 5.48267633e-01]
[4.11840578e-01 1.79797025e-01 2.14934299e-01]
[2.32043553e-01 4.11840578e-01 8.81600966e-01]
[1.79797025e-01 7.67956447e-01 5.48267633e-01]
[5.88159422e-01 8.20202975e-01 2.14934299e-01]]
cellpar = Cell([[7.063263137215771, -3.2534554863984185e-18, -2.965677965987551e-37], [-3.5316315686078856, 6.116965310443031, 3.2377685149544744e-39], [3.849958168306679e-37, -9.55166282508856e-37, 13.42062338026842]])
forces = [[ 9.28655359e-31 -1.60847826e-30 7.44973927e-10]
[-1.97339264e-30 2.01059783e-31 7.44973927e-10]
[ 2.13709779e-47 -5.30209333e-47 7.44973927e-10]
[ 2.55380224e-30 -4.02119566e-31 -7.44973927e-10]
[-9.28655359e-31 8.04239132e-31 -7.44973927e-10]
[-2.32163840e-31 4.02119566e-31 -7.44973927e-10]
[-3.86847088e-09 1.78219878e-27 -8.82250426e-31]
[ 1.93423544e-09 -3.35019405e-09 -2.20562606e-31]
[ 1.93423544e-09 3.35019405e-09 4.41125213e-31]
[ 3.86847088e-09 -1.78188148e-27 -1.62426893e-46]
[-1.93423544e-09 3.35019405e-09 7.44398797e-31]
[-1.93423544e-09 -3.35019405e-09 4.41125213e-31]
[ 3.16209782e-26 1.37331618e-09 -3.25642188e-47]
[-1.18932670e-09 -6.86658089e-10 6.62188017e-47]
[ 1.18932670e-09 -6.86658089e-10 -2.68810677e-30]
[-1.95139380e-26 -1.37331618e-09 3.25642188e-47]
[ 1.18932670e-09 6.86658089e-10 -6.62188017e-47]
[-1.18932670e-09 6.86658089e-10 1.76450085e-30]
[ 1.26118223e-24 -5.79272949e-09 2.64675128e-30]
[ 5.01665089e-09 2.89636474e-09 -1.76450085e-30]
[-5.01665089e-09 2.89636474e-09 1.41957037e-46]
[-1.17267632e-25 5.79272949e-09 2.20562606e-31]
[-5.01665089e-09 -2.89636474e-09 -1.76450085e-30]
[ 5.01665089e-09 -2.89636474e-09 4.41125213e-31]
[-1.79115142e-09 -1.71681270e-09 -1.56785051e-09]
[ 2.38237912e-09 -6.92776286e-10 -1.56785051e-09]
[-5.91227699e-10 2.40958899e-09 -1.56785051e-09]
[ 1.79115142e-09 1.71681270e-09 -1.56785051e-09]
[-2.38237912e-09 6.92776286e-10 -1.56785051e-09]
[ 5.91227699e-10 -2.40958899e-09 -1.56785051e-09]
[-5.91227699e-10 -2.40958899e-09 1.56785051e-09]
[-1.79115142e-09 1.71681270e-09 1.56785051e-09]
[ 2.38237912e-09 6.92776286e-10 1.56785051e-09]
[ 5.91227699e-10 2.40958899e-09 1.56785051e-09]
[ 1.79115142e-09 -1.71681270e-09 1.56785051e-09]
[-2.38237912e-09 -6.92776286e-10 1.56785051e-09]]
stress = [ 3.13222065e-11 3.13222065e-11 3.24537138e-11 -3.27970010e-47
-1.19359181e-47 -7.60758386e-28]
energy per atom = -7.211343064566133
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0