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_000
==== 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 16:31:24      -72.872411        3.1141
BFGS:    1 16:31:25      -73.332270        1.2031
BFGS:    2 16:31:25      -73.529654        1.1719
BFGS:    3 16:31:25      -73.708885        1.0579
BFGS:    4 16:31:25      -73.769200        0.9069
BFGS:    5 16:31:25      -73.834597        0.7294
BFGS:    6 16:31:25      -73.884617        0.5476
BFGS:    7 16:31:25      -73.907789        0.4891
BFGS:    8 16:31:25      -73.937856        0.4120
BFGS:    9 16:31:25      -73.952759        0.2256
BFGS:   10 16:31:26      -73.958275        0.2111
BFGS:   11 16:31:26      -73.964672        0.1271
BFGS:   12 16:31:26      -73.966998        0.0760
BFGS:   13 16:31:26      -73.967649        0.0478
BFGS:   14 16:31:27      -73.967776        0.0412
BFGS:   15 16:31:27      -73.967910        0.0304
BFGS:   16 16:31:28      -73.968073        0.0262
BFGS:   17 16:31:29      -73.968155        0.0137
BFGS:   18 16:31:29      -73.968170        0.0028
BFGS:   19 16:31:30      -73.968170        0.0002
BFGS:   20 16:31:31      -73.968170        0.0000
BFGS:   21 16:31:32      -73.968170        0.0000
BFGS:   22 16:31:33      -73.968170        0.0000
BFGS:   23 16:31:33      -73.968170        0.0000
Minimization converged after 23 steps.
Maximum force component: 4.2378359068479e-10 eV/Angstrom
Maximum stress component: 8.961105680168995e-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]
 [5.83421356e-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 1.72216313e-35]
 [4.37620415e-34 5.00000000e-01 2.50000000e-01]
 [5.00000000e-01 0.00000000e+00 2.50000000e-01]
 [0.00000000e+00 5.00000000e-01 7.50000000e-01]
 [5.00000000e-01 0.00000000e+00 7.50000000e-01]
 [0.00000000e+00 0.00000000e+00 1.33121764e-01]
 [5.26856568e-35 0.00000000e+00 8.66878236e-01]
 [5.00000000e-01 5.00000000e-01 6.33121764e-01]
 [5.00000000e-01 5.00000000e-01 3.66878236e-01]
 [1.26976900e-34 0.00000000e+00 2.21985844e-01]
 [0.00000000e+00 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, 5.48317260649883e-36, -4.31957574980732e-33], [-3.08870555029865e-36, 4.194696652263209, -5.0597129603802914e-18], [-5.527538473832255e-32, -3.0496746951969395e-17, 22.36640554131983]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-2.06814512e-31  4.60359368e-28 -3.37591019e-10]
 [-2.06814512e-31 -4.60359368e-28  3.37591019e-10]
 [-1.03407256e-31  4.60514479e-28 -3.37591019e-10]
 [-2.06814512e-31 -4.60307664e-28  3.37591019e-10]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 1.29259070e-32 -1.29259070e-32  1.55914443e-50]
 [ 2.58518140e-32 -1.29259070e-32  2.06765425e-31]
 [ 2.58518140e-32 -1.29259070e-32  6.89218083e-32]
 [ 1.29259070e-32 -1.29259070e-32  6.89218083e-32]
 [ 1.03407256e-31 -1.78110408e-28  1.30778385e-10]
 [ 3.23200146e-43  1.78368926e-28 -1.30778385e-10]
 [-3.23200146e-43 -1.78213815e-28  1.30778385e-10]
 [ 3.23200146e-43  1.78213815e-28 -1.30778385e-10]
 [ 1.04732077e-42  5.77799510e-28 -4.23783591e-10]
 [-1.04732077e-42 -5.77773658e-28  4.23783591e-10]
 [ 1.04732077e-42  5.77809204e-28 -4.23783591e-10]
 [-1.04732077e-42 -5.77780121e-28  4.23783591e-10]]
stress =  [ 8.96110568e-12  8.96110568e-12 -3.97528456e-12  4.34304753e-27
  1.31378321e-34 -7.77731289e-50]
energy per atom =  -3.6984085245166307
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0