element(s):
['O', 'Si']
AFLOW prototype label:
A2B_cF96_227_cf_e
Parameter names:
['a', 'x2', 'x3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['15.289', '0.060414581', '0.2479451']
model name:
Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'O', 'Si']
representative atom coordinates = [[0.125 0.125 0.125 ]
[0.8770549 0. 0. ]
[0.18541458 0.18541458 0.18541458]]
spacegroup = 227
cell = [[15.289, 0, 0], [0, 15.289, 0], [0, 0, 15.289]]
=========================================
Step Time Energy fmax
BFGS: 0 11:45:46 -1798.159070 5.0973
BFGS: 1 11:45:46 -1811.217574 2.5201
BFGS: 2 11:45:46 -1814.559767 0.5804
BFGS: 3 11:45:46 -1814.663050 0.3711
BFGS: 4 11:45:47 -1814.670317 0.3676
BFGS: 5 11:45:47 -1814.695875 0.3536
BFGS: 6 11:45:47 -1814.732572 0.3474
BFGS: 7 11:45:47 -1814.770688 0.4264
BFGS: 8 11:45:48 -1814.810277 0.4694
BFGS: 9 11:45:49 -1814.822963 0.4900
BFGS: 10 11:45:49 -1814.863534 0.4954
BFGS: 11 11:45:49 -1814.903645 0.4894
BFGS: 12 11:45:49 -1814.943002 0.4749
BFGS: 13 11:45:49 -1814.980186 0.4541
BFGS: 14 11:45:50 -1815.015521 0.4287
BFGS: 15 11:45:50 -1815.049118 0.3997
BFGS: 16 11:45:50 -1815.079505 0.3682
BFGS: 17 11:45:50 -1815.107518 0.3347
BFGS: 18 11:45:50 -1815.133183 0.2998
BFGS: 19 11:45:51 -1815.155331 0.2638
BFGS: 20 11:45:51 -1815.174483 0.2270
BFGS: 21 11:45:51 -1815.191094 0.1896
BFGS: 22 11:45:51 -1815.204879 0.1517
BFGS: 23 11:45:51 -1815.215031 0.1135
BFGS: 24 11:45:51 -1815.222129 0.0751
BFGS: 25 11:45:52 -1815.226915 0.0364
BFGS: 26 11:45:52 -1815.227925 0.0001
BFGS: 27 11:45:52 -1815.227918 0.0001
BFGS: 28 11:45:52 -1815.227984 0.0000
BFGS: 29 11:45:52 -1815.227968 0.0000
BFGS: 30 11:45:52 -1815.227897 0.0000
BFGS: 31 11:45:52 -1815.227907 0.0000
BFGS: 32 11:45:53 -1815.227907 0.0000
BFGS: 33 11:45:53 -1815.227907 0.0000
Minimization converged after 33 steps.
Maximum force component: 3.4096475116199302e-09 eV/Angstrom
Maximum stress component: 1.696282101018023e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01]
[8.75000000e-01 3.75000000e-01 6.25000000e-01]
[3.75000000e-01 6.25000000e-01 8.75000000e-01]
[6.25000000e-01 8.75000000e-01 3.75000000e-01]
[3.75000000e-01 8.75000000e-01 6.25000000e-01]
[8.75000000e-01 6.25000000e-01 3.75000000e-01]
[6.25000000e-01 3.75000000e-01 8.75000000e-01]
[1.25000000e-01 6.25000000e-01 6.25000000e-01]
[8.75000000e-01 8.75000000e-01 1.25000000e-01]
[3.75000000e-01 1.25000000e-01 3.75000000e-01]
[3.75000000e-01 3.75000000e-01 1.25000000e-01]
[8.75000000e-01 1.25000000e-01 8.75000000e-01]
[6.25000000e-01 1.25000000e-01 6.25000000e-01]
[1.25000000e-01 8.75000000e-01 8.75000000e-01]
[1.25000000e-01 3.75000000e-01 3.75000000e-01]
[6.25000000e-01 6.25000000e-01 1.25000000e-01]
[8.85071723e-01 5.80926431e-17 5.80926431e-17]
[1.14928277e-01 5.00000000e-01 5.00000000e-01]
[6.14928277e-01 5.00000000e-01 5.80926431e-17]
[3.85071723e-01 5.80926431e-17 5.00000000e-01]
[3.20953879e-33 8.85071723e-01 5.80926431e-17]
[5.00000000e-01 1.14928277e-01 5.00000000e-01]
[4.49516367e-34 6.14928277e-01 5.00000000e-01]
[5.00000000e-01 3.85071723e-01 5.80926431e-17]
[1.34783047e-33 5.80926431e-17 8.85071723e-01]
[5.00000000e-01 5.00000000e-01 1.14928277e-01]
[5.00000000e-01 5.80926431e-17 6.14928277e-01]
[7.63837820e-33 5.00000000e-01 3.85071723e-01]
[7.50000000e-01 1.35071723e-01 7.50000000e-01]
[2.50000000e-01 3.64928277e-01 2.50000000e-01]
[2.50000000e-01 8.64928277e-01 7.50000000e-01]
[7.50000000e-01 6.35071723e-01 2.50000000e-01]
[6.35071723e-01 2.50000000e-01 7.50000000e-01]
[8.64928277e-01 7.50000000e-01 2.50000000e-01]
[3.64928277e-01 2.50000000e-01 2.50000000e-01]
[1.35071723e-01 7.50000000e-01 7.50000000e-01]
[7.50000000e-01 2.50000000e-01 8.64928277e-01]
[2.50000000e-01 7.50000000e-01 6.35071723e-01]
[7.50000000e-01 7.50000000e-01 1.35071723e-01]
[2.50000000e-01 2.50000000e-01 3.64928277e-01]
[6.35071723e-01 7.50000000e-01 2.50000000e-01]
[8.64928277e-01 2.50000000e-01 7.50000000e-01]
[2.50000000e-01 6.35071723e-01 7.50000000e-01]
[7.50000000e-01 8.64928277e-01 2.50000000e-01]
[7.50000000e-01 2.50000000e-01 6.35071723e-01]
[2.50000000e-01 7.50000000e-01 8.64928277e-01]
[0.00000000e+00 3.85071723e-01 5.00000000e-01]
[5.00000000e-01 6.14928277e-01 5.80926431e-17]
[6.14928277e-01 5.80926431e-17 5.00000000e-01]
[3.85071723e-01 5.00000000e-01 5.80926431e-17]
[5.00000000e-01 5.80926431e-17 3.85071723e-01]
[0.00000000e+00 5.00000000e-01 6.14928277e-01]
[8.85071723e-01 5.00000000e-01 5.00000000e-01]
[1.14928277e-01 5.80926431e-17 5.80926431e-17]
[1.99009554e-33 1.14928277e-01 5.80926431e-17]
[5.00000000e-01 8.85071723e-01 5.00000000e-01]
[3.64928277e-01 7.50000000e-01 7.50000000e-01]
[1.35071723e-01 2.50000000e-01 2.50000000e-01]
[7.50000000e-01 7.50000000e-01 3.64928277e-01]
[2.50000000e-01 2.50000000e-01 1.35071723e-01]
[2.50000000e-01 1.35071723e-01 2.50000000e-01]
[7.50000000e-01 3.64928277e-01 7.50000000e-01]
[5.00000000e-01 5.00000000e-01 8.85071723e-01]
[4.10848572e-33 5.80926431e-17 1.14928277e-01]
[1.83761727e-01 1.83761727e-01 1.83761727e-01]
[8.16238273e-01 3.16238273e-01 6.83761727e-01]
[3.16238273e-01 6.83761727e-01 8.16238273e-01]
[6.83761727e-01 8.16238273e-01 3.16238273e-01]
[9.33761727e-01 4.33761727e-01 5.66238273e-01]
[6.62382730e-02 6.62382730e-02 6.62382730e-02]
[4.33761727e-01 5.66238273e-01 9.33761727e-01]
[5.66238273e-01 9.33761727e-01 4.33761727e-01]
[4.33761727e-01 9.33761727e-01 5.66238273e-01]
[9.33761727e-01 5.66238273e-01 4.33761727e-01]
[5.66238273e-01 4.33761727e-01 9.33761727e-01]
[3.16238273e-01 8.16238273e-01 6.83761727e-01]
[8.16238273e-01 6.83761727e-01 3.16238273e-01]
[6.83761727e-01 3.16238273e-01 8.16238273e-01]
[1.83761727e-01 6.83761727e-01 6.83761727e-01]
[8.16238273e-01 8.16238273e-01 1.83761727e-01]
[3.16238273e-01 1.83761727e-01 3.16238273e-01]
[9.33761727e-01 9.33761727e-01 6.62382730e-02]
[6.62382730e-02 5.66238273e-01 5.66238273e-01]
[4.33761727e-01 6.62382730e-02 4.33761727e-01]
[4.33761727e-01 4.33761727e-01 6.62382730e-02]
[9.33761727e-01 6.62382730e-02 9.33761727e-01]
[3.16238273e-01 3.16238273e-01 1.83761727e-01]
[8.16238273e-01 1.83761727e-01 8.16238273e-01]
[6.83761727e-01 1.83761727e-01 6.83761727e-01]
[1.83761727e-01 8.16238273e-01 8.16238273e-01]
[5.66238273e-01 6.62382730e-02 5.66238273e-01]
[6.62382730e-02 9.33761727e-01 9.33761727e-01]
[6.62382730e-02 4.33761727e-01 4.33761727e-01]
[1.83761727e-01 3.16238273e-01 3.16238273e-01]
[6.83761727e-01 6.83761727e-01 1.83761727e-01]
[5.66238273e-01 5.66238273e-01 6.62382730e-02]]
cellpar = Cell([[15.459575060860388, -5.781797160426491e-33, -1.2082908303970512e-32], [-3.961485159529132e-33, 15.459575060860388, -1.6240003630588417e-17], [1.4498823988411104e-32, -1.6240003630588448e-17, 15.459575060860388]])
forces = [[ 1.90553975e-30 2.03257573e-30 1.90553975e-30]
[-3.81107949e-31 -1.95317824e-30 -1.71498577e-30]
[ 1.31799832e-30 1.23860084e-30 5.28787280e-30]
[-2.03257573e-30 -1.01628786e-30 -5.08143932e-30]
[ 2.54071966e-30 -4.57329539e-30 -2.54071966e-31]
[-2.54071966e-30 4.06515146e-30 -7.62215899e-31]
[ 2.28664770e-30 1.01628786e-30 2.41368368e-30]
[ 1.51562664e-63 1.52443180e-30 2.03257573e-30]
[ 3.68404351e-30 -2.79479163e-30 -1.20684184e-30]
[ 4.82736736e-30 2.54071966e-31 -2.54071966e-31]
[-1.01628786e-30 -5.08143932e-31 -3.55700753e-30]
[-5.58958326e-30 2.79479163e-30 -2.03257573e-30]
[ 1.65146778e-30 1.90553975e-30 2.66775564e-30]
[ 2.54071966e-31 -5.08143932e-31 1.01628786e-30]
[-2.66775564e-30 -2.03257573e-30 -7.36808702e-30]
[ 2.14388537e-63 1.39739581e-30 2.66775564e-30]
[ 2.18113056e-09 1.14332385e-30 7.62215899e-31]
[-2.18113056e-09 -3.17589958e-31 1.01628786e-30]
[-2.18113056e-09 1.27035983e-30 4.76384937e-31]
[ 2.18113056e-09 -1.01628786e-30 1.90553975e-30]
[-8.97191631e-31 2.18113056e-09 -2.28895151e-27]
[ 2.15961171e-30 -2.18113056e-09 2.29314370e-27]
[-3.81107949e-31 -2.18113056e-09 2.29212741e-27]
[ 7.62215899e-31 2.18113056e-09 -2.29225444e-27]
[-2.54071966e-31 -2.29123816e-27 2.18113056e-09]
[-6.35179915e-32 2.29022187e-27 -2.18113056e-09]
[ 8.89251882e-31 2.29231796e-27 -2.18113056e-09]
[ 2.15961171e-30 -2.29276259e-27 2.18113056e-09]
[-6.35179915e-31 2.18113056e-09 -2.28857040e-27]
[ 8.89251882e-31 -2.18113056e-09 2.29073001e-27]
[ 2.09609372e-30 -2.18113056e-09 2.28891975e-27]
[-2.54071966e-31 2.18113056e-09 -2.29098408e-27]
[ 2.18113056e-09 7.62215899e-31 -1.52443180e-30]
[-2.18113056e-09 2.41368368e-30 2.03257573e-30]
[-2.18113056e-09 -1.52443180e-30 -5.08143932e-31]
[ 2.18113056e-09 -1.94877416e-30 -1.33784770e-30]
[-2.04558198e-42 2.29276259e-27 -2.18113056e-09]
[ 1.23860084e-30 -2.29092057e-27 2.18113056e-09]
[ 2.54071966e-31 -2.29174630e-27 2.18113056e-09]
[-1.65146778e-30 2.29123816e-27 -2.18113056e-09]
[ 2.18113056e-09 -4.44625941e-31 5.08143932e-31]
[-2.18113056e-09 -2.54071966e-31 1.01628786e-30]
[ 1.33387782e-30 2.18113056e-09 -2.29047594e-27]
[ 1.21974393e-30 -2.18113056e-09 2.29288962e-27]
[ 1.90553975e-31 -2.29219093e-27 2.18113056e-09]
[-1.06392636e-30 2.29356053e-27 -2.18113056e-09]
[-3.81107949e-31 2.18113056e-09 -2.28999162e-27]
[-3.81107949e-31 -2.18113056e-09 2.28895151e-27]
[-2.18113056e-09 -1.52443180e-30 -6.35179915e-32]
[ 2.18113056e-09 -2.28664770e-30 -2.54071966e-31]
[-9.52769873e-31 -2.29073001e-27 2.18113056e-09]
[-2.06433473e-31 2.28996780e-27 -2.18113056e-09]
[ 2.18113056e-09 8.89251882e-31 1.77850376e-30]
[-2.18113056e-09 2.07227447e-30 -1.71498577e-30]
[ 2.54071966e-31 -2.18113056e-09 2.29174630e-27]
[-1.84202175e-30 2.18113056e-09 -2.29269907e-27]
[-2.18113056e-09 5.08143932e-31 -3.27117656e-30]
[ 2.18113056e-09 -1.27035983e-31 1.85790125e-30]
[ 7.62215899e-31 2.28971372e-27 -2.18113056e-09]
[-8.89251882e-31 -2.29212741e-27 2.18113056e-09]
[ 6.35179915e-31 2.18113056e-09 -2.29174630e-27]
[ 2.03257573e-30 -2.18113056e-09 2.28980900e-27]
[ 1.07980586e-30 -2.29073001e-27 2.18113056e-09]
[ 7.78095396e-31 2.29242118e-27 -2.18113056e-09]
[-3.40964751e-09 -3.40964751e-09 -3.40964751e-09]
[ 3.40964751e-09 3.40964751e-09 -3.40964751e-09]
[ 3.40964751e-09 -3.40964751e-09 3.40964751e-09]
[-3.40964751e-09 3.40964751e-09 3.40964751e-09]
[-3.40964751e-09 -3.40964751e-09 3.40964751e-09]
[ 3.40964751e-09 3.40964751e-09 3.40964751e-09]
[-3.40964751e-09 3.40964751e-09 -3.40964751e-09]
[ 3.40964751e-09 -3.40964751e-09 -3.40964751e-09]
[-3.40964751e-09 -3.40964751e-09 3.40964751e-09]
[-3.40964751e-09 3.40964751e-09 -3.40964751e-09]
[ 3.40964751e-09 -3.40964751e-09 -3.40964751e-09]
[ 3.40964751e-09 3.40964751e-09 -3.40964751e-09]
[ 3.40964751e-09 -3.40964751e-09 3.40964751e-09]
[-3.40964751e-09 3.40964751e-09 3.40964751e-09]
[-3.40964751e-09 -3.40964751e-09 -3.40964751e-09]
[ 3.40964751e-09 3.40964751e-09 -3.40964751e-09]
[ 3.40964751e-09 -3.40964751e-09 3.40964751e-09]
[-3.40964751e-09 -3.40964751e-09 3.40964751e-09]
[ 3.40964751e-09 3.40964751e-09 3.40964751e-09]
[-3.40964751e-09 3.40964751e-09 -3.40964751e-09]
[-3.40964751e-09 -3.40964751e-09 3.40964751e-09]
[-3.40964751e-09 3.40964751e-09 -3.40964751e-09]
[ 3.40964751e-09 3.40964751e-09 -3.40964751e-09]
[ 3.40964751e-09 -3.40964751e-09 3.40964751e-09]
[-3.40964751e-09 -3.40964751e-09 -3.40964751e-09]
[-3.40964751e-09 3.40964751e-09 3.40964751e-09]
[ 3.40964751e-09 3.40964751e-09 3.40964751e-09]
[ 3.40964751e-09 -3.40964751e-09 -3.40964751e-09]
[ 3.40964751e-09 -3.40964751e-09 -3.40964751e-09]
[-3.40964751e-09 3.40964751e-09 3.40964751e-09]
[-3.40964751e-09 -3.40964751e-09 -3.40964751e-09]
[ 3.40964751e-09 3.40964751e-09 3.40964751e-09]]
stress = [ 1.69628210e-11 1.69628210e-11 1.69628210e-11 9.67709955e-28
-1.70305534e-60 -1.06483060e-61]
energy per atom = -18.90862403536043
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0