element(s):
['O', 'V']
AFLOW prototype label:
A3B2_cI80_206_e_ad
Parameter names:
['a', 'x2', 'x3', 'y3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.3535', '0.29763846', '0.64277932', '0.36268023', '0.083489572']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'V', 'V']
representative atom coordinates = [[0.14277932 0.86268023 0.58348957]
[0. 0. 0. ]
[0.29763846 0. 0.25 ]]
spacegroup = 206
cell = [[9.3535, 0, 0], [0, 9.3535, 0], [0, 0, 9.3535]]
=========================================
Step Time Energy fmax
BFGS: 0 15:22:59 -1155.532508 26.933274
BFGS: 1 15:22:59 -1195.463788 24.390646
BFGS: 2 15:22:59 -1221.524766 21.942337
BFGS: 3 15:22:59 -1238.243998 20.265175
BFGS: 4 15:23:00 -1257.329265 18.320568
BFGS: 5 15:23:00 -1281.664848 15.831071
BFGS: 6 15:23:00 -1312.307524 12.532999
BFGS: 7 15:23:00 -1338.415009 11.021834
BFGS: 8 15:23:00 -1359.205759 9.709326
BFGS: 9 15:23:00 -1375.444240 8.540138
BFGS: 10 15:23:00 -1388.713535 7.817840
BFGS: 11 15:23:00 -1401.071028 8.782771
BFGS: 12 15:23:01 -1414.216588 10.572582
BFGS: 13 15:23:01 -1430.489958 12.063169
BFGS: 14 15:23:01 -1450.603261 13.099309
BFGS: 15 15:23:01 -1469.786574 13.990915
BFGS: 16 15:23:01 -1477.363080 13.723872
BFGS: 17 15:23:01 -1491.769881 10.178889
BFGS: 18 15:23:01 -1502.638712 6.587166
BFGS: 19 15:23:01 -1509.157660 4.314530
BFGS: 20 15:23:02 -1514.069376 4.054848
BFGS: 21 15:23:02 -1517.962073 3.572931
BFGS: 22 15:23:02 -1520.978572 2.923715
BFGS: 23 15:23:02 -1523.145808 2.143785
BFGS: 24 15:23:02 -1524.483960 1.646231
BFGS: 25 15:23:02 -1525.068029 1.292912
BFGS: 26 15:23:02 -1525.169572 1.141935
BFGS: 27 15:23:03 -1525.245032 1.052084
BFGS: 28 15:23:03 -1525.353445 0.917599
BFGS: 29 15:23:03 -1525.434122 0.780128
BFGS: 30 15:23:03 -1525.534964 0.712486
BFGS: 31 15:23:03 -1525.620245 0.578796
BFGS: 32 15:23:03 -1525.664603 0.204355
BFGS: 33 15:23:03 -1525.669581 0.045930
BFGS: 34 15:23:04 -1525.670053 0.007638
BFGS: 35 15:23:04 -1525.670059 0.003809
BFGS: 36 15:23:04 -1525.670061 0.001646
BFGS: 37 15:23:04 -1525.670061 0.000434
BFGS: 38 15:23:04 -1525.670061 0.000075
BFGS: 39 15:23:04 -1525.670061 0.000005
BFGS: 40 15:23:04 -1525.670061 0.000002
BFGS: 41 15:23:04 -1525.670061 0.000001
BFGS: 42 15:23:05 -1525.670061 0.000000
BFGS: 43 15:23:05 -1525.670061 0.000000
BFGS: 44 15:23:05 -1525.670061 0.000000
Minimization converged after 44 steps.
Maximum force component: 3.6886817591390035e-09 eV/Angstrom
Maximum stress component: 7.090858545527638e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V']
basis = [[1.99035086e-01 8.99382789e-01 5.47493297e-01]
[3.00964914e-01 1.00617211e-01 4.74932968e-02]
[8.00964914e-01 3.99382789e-01 9.52506703e-01]
[6.99035086e-01 6.00617211e-01 4.52506703e-01]
[5.47493297e-01 1.99035086e-01 8.99382789e-01]
[4.74932968e-02 3.00964914e-01 1.00617211e-01]
[9.52506703e-01 8.00964914e-01 3.99382789e-01]
[4.52506703e-01 6.99035086e-01 6.00617211e-01]
[8.99382789e-01 5.47493297e-01 1.99035086e-01]
[1.00617211e-01 4.74932968e-02 3.00964914e-01]
[3.99382789e-01 9.52506703e-01 8.00964914e-01]
[6.00617211e-01 4.52506703e-01 6.99035086e-01]
[6.99035086e-01 3.99382789e-01 4.74932968e-02]
[8.00964914e-01 6.00617211e-01 5.47493297e-01]
[3.00964914e-01 8.99382789e-01 4.52506703e-01]
[1.99035086e-01 1.00617211e-01 9.52506703e-01]
[4.74932968e-02 6.99035086e-01 3.99382789e-01]
[5.47493297e-01 8.00964914e-01 6.00617211e-01]
[4.52506703e-01 3.00964914e-01 8.99382789e-01]
[9.52506703e-01 1.99035086e-01 1.00617211e-01]
[3.99382789e-01 4.74932968e-02 6.99035086e-01]
[6.00617211e-01 5.47493297e-01 8.00964914e-01]
[8.99382789e-01 4.52506703e-01 3.00964914e-01]
[1.00617211e-01 9.52506703e-01 1.99035086e-01]
[8.00964914e-01 1.00617211e-01 4.52506703e-01]
[6.99035086e-01 8.99382789e-01 9.52506703e-01]
[1.99035086e-01 6.00617211e-01 4.74932968e-02]
[3.00964914e-01 3.99382789e-01 5.47493297e-01]
[4.52506703e-01 8.00964914e-01 1.00617211e-01]
[9.52506703e-01 6.99035086e-01 8.99382789e-01]
[4.74932968e-02 1.99035086e-01 6.00617211e-01]
[5.47493297e-01 3.00964914e-01 3.99382789e-01]
[1.00617211e-01 4.52506703e-01 8.00964914e-01]
[8.99382789e-01 9.52506703e-01 6.99035086e-01]
[6.00617211e-01 4.74932968e-02 1.99035086e-01]
[3.99382789e-01 5.47493297e-01 3.00964914e-01]
[3.00964914e-01 6.00617211e-01 9.52506703e-01]
[1.99035086e-01 3.99382789e-01 4.52506703e-01]
[6.99035086e-01 1.00617211e-01 5.47493297e-01]
[8.00964914e-01 8.99382789e-01 4.74932968e-02]
[9.52506703e-01 3.00964914e-01 6.00617211e-01]
[4.52506703e-01 1.99035086e-01 3.99382789e-01]
[5.47493297e-01 6.99035086e-01 1.00617211e-01]
[4.74932968e-02 8.00964914e-01 8.99382789e-01]
[6.00617211e-01 9.52506703e-01 3.00964914e-01]
[3.99382789e-01 4.52506703e-01 1.99035086e-01]
[1.00617211e-01 5.47493297e-01 6.99035086e-01]
[8.99382789e-01 4.74932968e-02 8.00964914e-01]
[2.37391998e-17 9.99386888e-70 9.49567990e-17]
[5.00000000e-01 0.00000000e+00 5.00000000e-01]
[5.40100610e-53 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 9.49567990e-17]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[2.37391998e-17 5.00000000e-01 9.49567990e-17]
[5.00000000e-01 0.00000000e+00 9.49567990e-17]
[2.37391998e-17 9.99386888e-70 5.00000000e-01]
[3.19827403e-01 4.29013782e-34 2.50000000e-01]
[1.80172597e-01 7.01603699e-34 7.50000000e-01]
[6.80172597e-01 5.00000000e-01 2.50000000e-01]
[8.19827403e-01 5.00000000e-01 7.50000000e-01]
[2.50000000e-01 3.19827403e-01 9.49567990e-17]
[7.50000000e-01 1.80172597e-01 9.49567990e-17]
[2.50000000e-01 6.80172597e-01 5.00000000e-01]
[7.50000000e-01 8.19827403e-01 5.00000000e-01]
[2.37391998e-17 2.50000000e-01 3.19827403e-01]
[0.00000000e+00 7.50000000e-01 1.80172597e-01]
[5.00000000e-01 2.50000000e-01 6.80172597e-01]
[5.00000000e-01 7.50000000e-01 8.19827403e-01]
[6.80172597e-01 0.00000000e+00 7.50000000e-01]
[8.19827403e-01 0.00000000e+00 2.50000000e-01]
[3.19827403e-01 5.00000000e-01 7.50000000e-01]
[1.80172597e-01 5.00000000e-01 2.50000000e-01]
[7.50000000e-01 6.80172597e-01 9.49567990e-17]
[2.50000000e-01 8.19827403e-01 9.49567990e-17]
[7.50000000e-01 3.19827403e-01 5.00000000e-01]
[2.50000000e-01 1.80172597e-01 5.00000000e-01]
[0.00000000e+00 7.50000000e-01 6.80172597e-01]
[2.37391998e-17 2.50000000e-01 8.19827403e-01]
[5.00000000e-01 7.50000000e-01 3.19827403e-01]
[5.00000000e-01 2.50000000e-01 1.80172597e-01]]
cellpar = Cell([[9.278704260083353, -2.8930180168538972e-36, 0.0], [-2.2531937614129777e-36, 9.278704260083353, 0.0], [0.0, 0.0, 9.278704260083353]])
forces = [[-3.68868176e-09 6.12292108e-10 3.57808622e-09]
[ 3.68868176e-09 -6.12292108e-10 3.57808622e-09]
[ 3.68868176e-09 6.12292108e-10 -3.57808622e-09]
[-3.68868176e-09 -6.12292108e-10 -3.57808622e-09]
[ 3.57808622e-09 -3.68868176e-09 6.12292108e-10]
[ 3.57808622e-09 3.68868176e-09 -6.12292108e-10]
[-3.57808622e-09 3.68868176e-09 6.12292108e-10]
[-3.57808622e-09 -3.68868176e-09 -6.12292108e-10]
[ 6.12292108e-10 3.57808622e-09 -3.68868176e-09]
[-6.12292108e-10 3.57808622e-09 3.68868176e-09]
[ 6.12292108e-10 -3.57808622e-09 3.68868176e-09]
[-6.12292108e-10 -3.57808622e-09 -3.68868176e-09]
[-3.68868176e-09 6.12292108e-10 3.57808622e-09]
[ 3.68868176e-09 -6.12292108e-10 3.57808622e-09]
[ 3.68868176e-09 6.12292108e-10 -3.57808622e-09]
[-3.68868176e-09 -6.12292108e-10 -3.57808622e-09]
[ 3.57808622e-09 -3.68868176e-09 6.12292108e-10]
[ 3.57808622e-09 3.68868176e-09 -6.12292108e-10]
[-3.57808622e-09 3.68868176e-09 6.12292108e-10]
[-3.57808622e-09 -3.68868176e-09 -6.12292108e-10]
[ 6.12292108e-10 3.57808622e-09 -3.68868176e-09]
[-6.12292108e-10 3.57808622e-09 3.68868176e-09]
[ 6.12292108e-10 -3.57808622e-09 3.68868176e-09]
[-6.12292108e-10 -3.57808622e-09 -3.68868176e-09]
[ 3.68868176e-09 -6.12292108e-10 -3.57808622e-09]
[-3.68868176e-09 6.12292108e-10 -3.57808622e-09]
[-3.68868176e-09 -6.12292108e-10 3.57808622e-09]
[ 3.68868176e-09 6.12292108e-10 3.57808622e-09]
[-3.57808622e-09 3.68868176e-09 -6.12292108e-10]
[-3.57808622e-09 -3.68868176e-09 6.12292108e-10]
[ 3.57808622e-09 -3.68868176e-09 -6.12292108e-10]
[ 3.57808622e-09 3.68868176e-09 6.12292108e-10]
[-6.12292108e-10 -3.57808622e-09 3.68868176e-09]
[ 6.12292108e-10 -3.57808622e-09 -3.68868176e-09]
[-6.12292108e-10 3.57808622e-09 -3.68868176e-09]
[ 6.12292108e-10 3.57808622e-09 3.68868176e-09]
[ 3.68868176e-09 -6.12292108e-10 -3.57808622e-09]
[-3.68868176e-09 6.12292108e-10 -3.57808622e-09]
[-3.68868176e-09 -6.12292108e-10 3.57808622e-09]
[ 3.68868176e-09 6.12292108e-10 3.57808622e-09]
[-3.57808622e-09 3.68868176e-09 -6.12292108e-10]
[-3.57808622e-09 -3.68868176e-09 6.12292108e-10]
[ 3.57808622e-09 -3.68868176e-09 -6.12292108e-10]
[ 3.57808622e-09 3.68868176e-09 6.12292108e-10]
[-6.12292108e-10 -3.57808622e-09 3.68868176e-09]
[ 6.12292108e-10 -3.57808622e-09 -3.68868176e-09]
[-6.12292108e-10 3.57808622e-09 -3.68868176e-09]
[ 6.12292108e-10 3.57808622e-09 3.68868176e-09]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-1.02424297e-10 3.65980352e-30 -8.53954155e-30]
[ 1.02424297e-10 -1.82990176e-30 7.31960704e-30]
[ 1.02424297e-10 3.65980352e-30 2.43986901e-30]
[-1.02424297e-10 3.04983627e-30 0.00000000e+00]
[-7.31960704e-30 -1.02424297e-10 3.04983627e-30]
[-2.48722000e-47 1.02424297e-10 3.04983627e-30]
[-3.65980352e-30 1.02424297e-10 6.70963979e-30]
[-1.21993451e-30 -1.02424297e-10 8.53954155e-30]
[ 3.04983627e-30 2.43986901e-30 -1.02424297e-10]
[ 3.04983627e-30 -4.87973803e-30 1.02424297e-10]
[ 4.26977077e-30 -4.87973803e-30 1.02424297e-10]
[ 1.09794106e-29 2.43986901e-30 -1.02424297e-10]
[ 1.02424297e-10 2.03957800e-30 9.45449243e-30]
[-1.02424297e-10 1.52491813e-30 -9.75947606e-30]
[-1.02424297e-10 -1.82990176e-30 5.18472165e-30]
[ 1.02424297e-10 3.04983627e-30 -9.45449243e-30]
[-6.09967253e-31 1.02424297e-10 7.39585295e-30]
[ 3.35481989e-30 -1.02424297e-10 -5.17042555e-30]
[-1.21993451e-30 -1.02424297e-10 5.71844300e-31]
[ 1.09794106e-29 1.02424297e-10 -7.31960704e-30]
[ 7.31960704e-30 -2.28218881e-66 1.02424297e-10]
[-4.57475440e-30 -1.09794106e-29 -1.02424297e-10]
[ 3.12608217e-30 1.03694433e-29 -1.02424297e-10]
[-7.21417325e-30 -1.82990176e-29 1.02424297e-10]]
stress = [-7.09085855e-11 -7.09085855e-11 -7.09085855e-11 0.00000000e+00
0.00000000e+00 -3.05424951e-33]
energy per atom = -19.07087576290783
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0