element(s):
['Cl', 'Cs', 'Li']
AFLOW prototype label:
A2BC_tP8_129_ac_c_c
Parameter names:
['a', 'c/a', 'z2', 'z3', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.9487', '1.9520884', '0.32713122', '0.69471579', '0.080584763']
model name:
Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cl', 'Cl', 'Cs', 'Li']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.         0.5        0.32713122]
 [0.         0.5        0.69471579]
 [0.         0.5        0.08058476]]
spacegroup =  129
cell =  [[4.9487, 0, 0], [0, 4.9487, 0], [0, 0, 9.6603]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:03:13      -26.040515         2.090305
BFGS:    1 16:03:14      -26.353558         1.656200
BFGS:    2 16:03:14      -26.775734         1.492743
BFGS:    3 16:03:14      -27.078649         1.273528
BFGS:    4 16:03:14      -27.288561         0.939969
BFGS:    5 16:03:14      -27.416056         1.120732
BFGS:    6 16:03:14      -27.488013         1.229619
BFGS:    7 16:03:14      -27.546030         1.027971
BFGS:    8 16:03:14      -27.610601         0.450609
BFGS:    9 16:03:14      -27.625624         0.167098
BFGS:   10 16:03:14      -27.627509         0.141375
BFGS:   11 16:03:14      -27.629238         0.080987
BFGS:   12 16:03:14      -27.630296         0.080224
BFGS:   13 16:03:15      -27.630839         0.046173
BFGS:   14 16:03:15      -27.630946         0.023307
BFGS:   15 16:03:15      -27.630999         0.024261
BFGS:   16 16:03:15      -27.631027         0.019609
BFGS:   17 16:03:15      -27.631040         0.012260
BFGS:   18 16:03:15      -27.631046         0.006733
BFGS:   19 16:03:15      -27.631052         0.005145
BFGS:   20 16:03:15      -27.631055         0.003024
BFGS:   21 16:03:16      -27.631057         0.000944
BFGS:   22 16:03:16      -27.631057         0.000184
BFGS:   23 16:03:16      -27.631057         0.000015
BFGS:   24 16:03:17      -27.631057         0.000001
BFGS:   25 16:03:17      -27.631057         0.000000
BFGS:   26 16:03:17      -27.631057         0.000000
BFGS:   27 16:03:18      -27.631057         0.000000
Minimization converged after 27 steps.
Maximum force component: 2.1572993703922183e-09 eV/Angstrom
Maximum stress component: 7.359037545588756e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cl', 'Cl', 'Cl', 'Cl', 'Cs', 'Cs', 'Li', 'Li']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [3.70515819e-35 5.00000000e-01 3.51334860e-01]
 [5.00000000e-01 0.00000000e+00 6.48665140e-01]
 [0.00000000e+00 5.00000000e-01 7.18219240e-01]
 [5.00000000e-01 0.00000000e+00 2.81780760e-01]
 [0.00000000e+00 5.00000000e-01 8.63881581e-02]
 [5.00000000e-01 2.91217448e-33 9.13611842e-01]]
cellpar =  Cell([[4.7616293882091005, 2.9532657457132077e-36, 6.080216535175754e-37], [-6.925284933709914e-36, 4.761629388209101, -5.783380370835624e-18], [4.7319603914867225e-52, -1.1214560591759426e-17, 9.332633754327347]])
forces =  [[-2.73402726e-85  6.47953742e-51 -5.39219964e-33]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-1.09382361e-61  2.59231908e-27 -2.15729937e-09]
 [ 5.86916136e-32 -2.59231908e-27  2.15729937e-09]
 [-1.17383227e-31 -1.93164661e-27  1.60749503e-09]
 [ 1.17383227e-31  1.93164661e-27 -1.60749503e-09]
 [ 1.17383227e-31 -2.69085402e-28  2.23929907e-10]
 [ 1.76074841e-31  2.69085402e-28 -2.23929907e-10]]
stress =  [ 3.37881264e-11  3.37881264e-11 -7.35903755e-11 -9.56964105e-28
  1.38685371e-34 -3.97978799e-63]
energy per atom =  -3.453882103788847
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0