element(s):
['Br', 'Cs', 'Li']
AFLOW prototype label:
A3BC2_oI12_71_af_b_e
Parameter names:
['a', 'b/a', 'c/a', 'x3', 'x4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['13.5217', '0.42418483', '0.34423926', '0.1908942', '0.78173248']
model name:
Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Br', 'Br', 'Cs', 'Li']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.28173248 0.5        0.        ]
 [0.         0.5        0.5       ]
 [0.1908942  0.         0.        ]]
spacegroup =  71
cell =  [[13.5217, 0, 0], [0, 4.6547, 0], [0, 0, 5.7357]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 14:07:57      -33.481473         2.312884
BFGS:    1 14:07:58      -33.990409         2.099565
BFGS:    2 14:07:58      -34.521958         2.025665
BFGS:    3 14:07:58      -34.872583         1.919134
BFGS:    4 14:07:58      -35.099578         1.783292
BFGS:    5 14:07:58      -35.243522         1.621121
BFGS:    6 14:07:59      -35.335538         1.433529
BFGS:    7 14:07:59      -35.399411         1.221320
BFGS:    8 14:07:59      -35.450878         0.983831
BFGS:    9 14:08:00      -35.497561         0.719136
BFGS:   10 14:08:00      -35.541517         0.460137
BFGS:   11 14:08:01      -35.580412         0.321053
BFGS:   12 14:08:01      -35.604136         0.349278
BFGS:   13 14:08:01      -35.610083         0.332441
BFGS:   14 14:08:02      -35.614135         0.287300
BFGS:   15 14:08:02      -35.617136         0.241032
BFGS:   16 14:08:02      -35.624118         0.242459
BFGS:   17 14:08:03      -35.630618         0.320536
BFGS:   18 14:08:03      -35.635842         0.331653
BFGS:   19 14:08:03      -35.639341         0.286589
BFGS:   20 14:08:04      -35.643302         0.204034
BFGS:   21 14:08:04      -35.648551         0.194644
BFGS:   22 14:08:04      -35.654516         0.200974
BFGS:   23 14:08:05      -35.658947         0.141074
BFGS:   24 14:08:06      -35.660496         0.047409
BFGS:   25 14:08:06      -35.660722         0.013543
BFGS:   26 14:08:07      -35.660749         0.004103
BFGS:   27 14:08:08      -35.660751         0.000890
BFGS:   28 14:08:08      -35.660751         0.000136
BFGS:   29 14:08:09      -35.660751         0.000008
BFGS:   30 14:08:09      -35.660751         0.000001
BFGS:   31 14:08:10      -35.660751         0.000000
BFGS:   32 14:08:10      -35.660751         0.000000
Minimization converged after 32 steps.
Maximum force component: 9.329788469569777e-10 eV/Angstrom
Maximum stress component: 1.0767407907095538e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Br', 'Br', 'Br', 'Br', 'Br', 'Br', 'Cs', 'Cs', 'Li', 'Li', 'Li', 'Li']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [2.99754880e-01 5.00000000e-01 4.23828538e-16]
 [7.00245120e-01 5.00000000e-01 1.09810015e-15]
 [7.99754880e-01 0.00000000e+00 5.00000000e-01]
 [2.00245120e-01 0.00000000e+00 5.00000000e-01]
 [1.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 7.74254598e-16]
 [1.94098577e-01 9.34153526e-37 2.87174591e-16]
 [8.05901423e-01 0.00000000e+00 1.24585756e-15]
 [6.94098577e-01 5.00000000e-01 5.00000000e-01]
 [3.05901423e-01 5.00000000e-01 5.00000000e-01]]
cellpar =  Cell([[13.81583573084786, -1.3165391672064065e-32, -4.252424610430991e-15], [1.8304383846060444e-49, 4.498168776406556, 1.4171329736729545e-17], [-1.9574235671556815e-31, 1.7003956713776767e-17, 5.492282022858432]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 9.32978847e-10 -8.89054573e-43 -2.87164837e-25]
 [-9.32978847e-10  8.89054573e-43  2.87164837e-25]
 [ 9.32978847e-10 -8.89054573e-43 -2.87164837e-25]
 [-9.32978847e-10  8.89054573e-43  2.87164837e-25]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-5.59924601e-10  5.33563993e-43  1.72341295e-25]
 [ 5.59924601e-10 -5.33563993e-43 -1.72341295e-25]
 [-5.59924601e-10  5.33564098e-43  1.72341329e-25]
 [ 5.59924601e-10 -5.33564202e-43 -1.72341363e-25]]
stress =  [ 1.07674079e-10 -1.54269739e-11 -3.13067196e-11 -2.49460557e-34
  4.01378154e-42 -4.44812174e-60]
energy per atom =  -2.9717292794895425
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Skipping parameter set 0 because of error while adding or validating property:
 
ERROR(@kim_property_modify): input value "metal-oxide; Ba1Mn2O3, ICSD #10038" doesn't meet the format specification. An integer equal to or greater than 1 or integer indices range of "start:stop".
No parameter sets in this group successfully added a property instance. Skipping this group.