element(s):
['Cl', '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:
['12.5809', '0.41664746', '0.36491825', '0.8088231', '0.77028491']
model name:
Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cl', 'Cl', 'Cs', 'Li']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.27028491 0.5        0.        ]
 [0.         0.5        0.5       ]
 [0.8088231  0.         0.        ]]
spacegroup =  71
cell =  [[12.5809, 0, 0], [0, 4.591, 0], [0, 0, 5.2418]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 13:49:40      -40.525211        1.5867
BFGS:    1 13:49:40      -40.697174        1.5133
BFGS:    2 13:49:40      -41.038584        1.4232
BFGS:    3 13:49:40      -41.326152        1.2829
BFGS:    4 13:49:40      -41.561466        1.0949
BFGS:    5 13:49:40      -41.743168        0.8879
BFGS:    6 13:49:40      -41.865797        0.6861
BFGS:    7 13:49:41      -41.925510        0.4647
BFGS:    8 13:49:41      -41.940569        0.3267
BFGS:    9 13:49:41      -41.950760        0.2571
BFGS:   10 13:49:41      -41.964510        0.2130
BFGS:   11 13:49:41      -41.967152        0.1787
BFGS:   12 13:49:41      -41.969344        0.1551
BFGS:   13 13:49:41      -41.971460        0.1180
BFGS:   14 13:49:41      -41.974095        0.1309
BFGS:   15 13:49:41      -41.976579        0.1417
BFGS:   16 13:49:41      -41.979888        0.1308
BFGS:   17 13:49:41      -41.984592        0.1755
BFGS:   18 13:49:41      -41.989881        0.1490
BFGS:   19 13:49:41      -41.993354        0.0990
BFGS:   20 13:49:41      -41.995733        0.0290
BFGS:   21 13:49:42      -41.995768        0.0232
BFGS:   22 13:49:42      -41.995794        0.0207
BFGS:   23 13:49:42      -41.995827        0.0221
BFGS:   24 13:49:42      -41.995877        0.0175
BFGS:   25 13:49:42      -41.995908        0.0078
BFGS:   26 13:49:42      -41.995916        0.0016
BFGS:   27 13:49:42      -41.995917        0.0002
BFGS:   28 13:49:42      -41.995917        0.0000
BFGS:   29 13:49:42      -41.995917        0.0000
BFGS:   30 13:49:42      -41.995917        0.0000
BFGS:   31 13:49:42      -41.995917        0.0000
BFGS:   32 13:49:42      -41.995917        0.0000
Minimization converged after 32 steps.
Maximum force component: 1.2530393138018847e-09 eV/Angstrom
Maximum stress component: 9.744253150458453e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', '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]
 [2.85944744e-01 5.00000000e-01 4.70197740e-38]
 [7.14055256e-01 5.00000000e-01 0.00000000e+00]
 [7.85944744e-01 0.00000000e+00 5.00000000e-01]
 [2.14055256e-01 1.41647069e-36 5.00000000e-01]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 0.00000000e+00]
 [8.04283761e-01 0.00000000e+00 1.05610821e-39]
 [1.95716239e-01 0.00000000e+00 8.23305223e-38]
 [3.04283761e-01 5.00000000e-01 5.00000000e-01]
 [6.95716239e-01 5.00000000e-01 5.00000000e-01]]
cellpar =  Cell([[12.370968371087557, 0.0, 0.0], [0.0, 4.371110326032415, 1.3059629697736333e-37], [0.0, 3.3410927032611853e-37, 5.137868701100909]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 1.25303931e-09  0.00000000e+00  0.00000000e+00]
 [-1.25303931e-09  0.00000000e+00  0.00000000e+00]
 [ 1.25303931e-09  0.00000000e+00  0.00000000e+00]
 [-1.25303931e-09  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 6.53491084e-10  0.00000000e+00  0.00000000e+00]
 [-6.53491084e-10  0.00000000e+00  0.00000000e+00]
 [ 6.53491084e-10  0.00000000e+00  0.00000000e+00]
 [-6.53491084e-10  0.00000000e+00  0.00000000e+00]]
stress =  [ 5.42305459e-11 -9.74425315e-11 -6.15795429e-11  1.37209979e-34
  0.00000000e+00  0.00000000e+00]
energy per atom =  -3.4996597380721908
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0