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