element(s):
['Cs', 'F', 'Li']
AFLOW prototype label:
A3B5C2_tI20_139_ae_bde_e
Parameter names:
['a', 'c/a', 'z4', 'z5', 'z6']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.1655', '5.4761733', '0.63748856', '0.13887115', '0.22324275']
model name:
Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001
==== Building ASE atoms object with: ====
representative atom symbols = ['Cs', 'Cs', 'F', 'F', 'F', 'Li']
representative atom coordinates = [[0. 0. 0. ]
[0. 0. 0.63748856]
[0. 0. 0.5 ]
[0. 0.5 0.25 ]
[0. 0. 0.13887115]
[0. 0. 0.22324275]]
spacegroup = 139
cell = [[4.1655, 0, 0], [0, 4.1655, 0], [0, 0, 22.811]]
=========================================
Step Time Energy fmax
BFGS: 0 09:04:30 -72.872411 3.114104
BFGS: 1 09:04:30 -73.332270 1.203132
BFGS: 2 09:04:30 -73.529654 1.171874
BFGS: 3 09:04:30 -73.708885 1.057927
BFGS: 4 09:04:30 -73.769200 0.906928
BFGS: 5 09:04:30 -73.834597 0.729364
BFGS: 6 09:04:30 -73.884617 0.547554
BFGS: 7 09:04:30 -73.907789 0.489076
BFGS: 8 09:04:30 -73.937856 0.412033
BFGS: 9 09:04:31 -73.952759 0.225645
BFGS: 10 09:04:31 -73.958275 0.211107
BFGS: 11 09:04:31 -73.964672 0.127115
BFGS: 12 09:04:31 -73.966998 0.076018
BFGS: 13 09:04:31 -73.967649 0.047763
BFGS: 14 09:04:31 -73.967776 0.041200
BFGS: 15 09:04:31 -73.967910 0.030356
BFGS: 16 09:04:31 -73.968073 0.026235
BFGS: 17 09:04:31 -73.968155 0.013676
BFGS: 18 09:04:31 -73.968170 0.002843
BFGS: 19 09:04:31 -73.968170 0.000226
BFGS: 20 09:04:32 -73.968170 0.000012
BFGS: 21 09:04:32 -73.968170 0.000001
BFGS: 22 09:04:32 -73.968170 0.000000
BFGS: 23 09:04:32 -73.968170 0.000000
Minimization converged after 23 steps.
Maximum force component: 4.2382807484940544e-10 eV/Angstrom
Maximum stress component: 8.961258438836487e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'Cs', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'Li', 'Li', 'Li', 'Li']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[1.48670648e-34 0.00000000e+00 6.36075978e-01]
[0.00000000e+00 0.00000000e+00 3.63924022e-01]
[5.00000000e-01 5.00000000e-01 1.36075978e-01]
[5.00000000e-01 5.00000000e-01 8.63924022e-01]
[0.00000000e+00 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 1.37773050e-34]
[0.00000000e+00 5.00000000e-01 2.50000000e-01]
[5.00000000e-01 0.00000000e+00 2.50000000e-01]
[1.36424991e-33 5.00000000e-01 7.50000000e-01]
[5.00000000e-01 0.00000000e+00 7.50000000e-01]
[1.14831692e-33 0.00000000e+00 1.33121764e-01]
[0.00000000e+00 0.00000000e+00 8.66878236e-01]
[5.00000000e-01 5.00000000e-01 6.33121764e-01]
[5.00000000e-01 5.00000000e-01 3.66878236e-01]
[0.00000000e+00 2.93846079e-33 2.21985844e-01]
[1.03666847e-34 0.00000000e+00 7.78014156e-01]
[5.00000000e-01 5.00000000e-01 7.21985844e-01]
[5.00000000e-01 5.00000000e-01 2.78014156e-01]]
cellpar = Cell([[4.194696652263209, 4.8842458118988486e-36, 8.625702902249475e-32], [-1.9985277859098325e-36, 4.194696652263209, -2.844497259710186e-17], [4.2979243267907786e-32, -1.5431107597004159e-16, 22.366405541319825]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-1.03407256e-31 2.32899064e-27 -3.37587317e-10]
[ 6.48707159e-43 -2.32909405e-27 3.37587317e-10]
[-6.48707159e-43 2.32909405e-27 -3.37587317e-10]
[ 6.48707159e-43 -2.32899064e-27 3.37587317e-10]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-2.38392033e-63 8.55913887e-48 -1.24059255e-30]
[-1.32440019e-63 4.75507715e-48 -6.89218083e-31]
[-8.60860121e-64 3.09080015e-48 -4.47991754e-31]
[ 8.60860121e-64 -3.09080015e-48 4.47991754e-31]
[ 2.51406108e-43 -9.02639137e-28 1.30831782e-10]
[-2.51406108e-43 9.02639137e-28 -1.30831782e-10]
[ 2.51406108e-43 -9.02639137e-28 1.30831782e-10]
[-2.51406108e-43 9.02639137e-28 -1.30831782e-10]
[-8.14427240e-43 2.92411511e-27 -4.23828075e-10]
[ 8.14427240e-43 -2.92408926e-27 4.23828075e-10]
[-1.29259070e-32 2.92410219e-27 -4.23828075e-10]
[ 8.14427240e-43 -2.92408926e-27 4.23828075e-10]]
stress = [ 8.96125844e-12 8.96125844e-12 -3.97578221e-12 -1.06938907e-27
1.28812337e-34 2.86020845e-50]
energy per atom = -3.6984085245166285
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0