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 14:07:56      -72.872411         3.114104
BFGS:    1 14:07:56      -73.332270         1.203132
BFGS:    2 14:07:57      -73.529654         1.171874
BFGS:    3 14:07:58      -73.708885         1.057927
BFGS:    4 14:07:59      -73.769200         0.906928
BFGS:    5 14:07:59      -73.834597         0.729364
BFGS:    6 14:08:00      -73.884617         0.547554
BFGS:    7 14:08:00      -73.907789         0.489076
BFGS:    8 14:08:01      -73.937856         0.412033
BFGS:    9 14:08:01      -73.952759         0.225645
BFGS:   10 14:08:02      -73.958275         0.211107
BFGS:   11 14:08:03      -73.964672         0.127115
BFGS:   12 14:08:04      -73.966998         0.076018
BFGS:   13 14:08:04      -73.967649         0.047763
BFGS:   14 14:08:05      -73.967776         0.041200
BFGS:   15 14:08:06      -73.967910         0.030356
BFGS:   16 14:08:07      -73.968073         0.026235
BFGS:   17 14:08:08      -73.968155         0.013676
BFGS:   18 14:08:09      -73.968170         0.002843
BFGS:   19 14:08:10      -73.968170         0.000226
BFGS:   20 14:08:10      -73.968170         0.000012
BFGS:   21 14:08:11      -73.968170         0.000001
BFGS:   22 14:08:12      -73.968170         0.000000
BFGS:   23 14:08:12      -73.968170         0.000000
Minimization converged after 23 steps.
Maximum force component: 4.237623010740905e-10 eV/Angstrom
Maximum stress component: 8.960477351056531e-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]
 [6.60533236e-36 0.00000000e+00 6.36075978e-01]
 [1.74687919e-35 0.00000000e+00 3.63924022e-01]
 [5.00000000e-01 5.00000000e-01 1.36075978e-01]
 [5.00000000e-01 5.00000000e-01 8.63924022e-01]
 [1.49485018e-70 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 2.50000000e-01]
 [5.00000000e-01 0.00000000e+00 2.50000000e-01]
 [2.67970819e-34 5.00000000e-01 7.50000000e-01]
 [5.00000000e-01 0.00000000e+00 7.50000000e-01]
 [0.00000000e+00 0.00000000e+00 1.33121764e-01]
 [1.30510232e-33 4.40769119e-33 8.66878236e-01]
 [5.00000000e-01 5.00000000e-01 6.33121764e-01]
 [5.00000000e-01 5.00000000e-01 3.66878236e-01]
 [0.00000000e+00 0.00000000e+00 2.21985844e-01]
 [5.99853304e-34 8.81538237e-33 7.78014156e-01]
 [5.00000000e-01 5.00000000e-01 7.21985844e-01]
 [5.00000000e-01 5.00000000e-01 2.78014156e-01]]
cellpar =  Cell([[4.194696652263208, -5.936847272199486e-36, -3.4723605939942063e-32], [1.7071367623810983e-37, 4.194696652263209, -7.304857467555909e-18], [-9.114356680514239e-32, -3.656107994382441e-17, 22.36640554131983]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 1.37575408e-42  5.51866212e-28 -3.37606644e-10]
 [-1.37575408e-42 -5.51866212e-28  3.37606644e-10]
 [ 1.37575408e-42  5.51866212e-28 -3.37606644e-10]
 [-1.37575408e-42 -5.51866212e-28  3.37606644e-10]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 8.07869189e-33 -6.46295351e-33  3.44609041e-32]
 [-1.40428900e-64 -5.63312629e-50  3.44609041e-32]
 [ 1.40428900e-64  5.63312629e-50 -3.44609041e-32]
 [ 1.40429163e-64  6.46295351e-33 -3.44609041e-32]
 [-5.32844791e-43 -2.13743895e-28  1.30758792e-10]
 [ 5.32844791e-43  2.13743895e-28 -1.30758792e-10]
 [-5.32844791e-43 -2.13743895e-28  1.30758792e-10]
 [ 5.32844791e-43  2.13743895e-28 -1.30758792e-10]
 [ 1.72684017e-42  6.92712848e-28 -4.23762301e-10]
 [-1.72684017e-42 -6.92686996e-28  4.23762301e-10]
 [ 1.72684017e-42  6.92712848e-28 -4.23762301e-10]
 [-1.72684017e-42 -6.92686996e-28  4.23762301e-10]]
stress =  [ 8.96047735e-12  8.96047735e-12 -3.97548547e-12 -7.17228252e-27
  1.31378321e-34  2.04147540e-49]
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