element(s):
['I', 'Li']
AFLOW prototype label:
AB_hP4_186_b_b
Parameter names:
['a', 'c/a', 'z1', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.5674', '1.6257608', '0.875439', '0.499561']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['I', 'Li']
representative atom coordinates =  [[0.33333333 0.66666667 0.375439  ]
 [0.33333333 0.66666667 0.999561  ]]
spacegroup =  186
cell =  [[4.5674, 0, 0], [-2.2837, 3.955484429245, 0], [0, 0, 7.4255]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 12:02:43      -13.622509         3.999106
BFGS:    1 12:02:43      -14.197381         3.873535
BFGS:    2 12:02:43      -14.744743         3.633531
BFGS:    3 12:02:43      -15.244233         3.277074
BFGS:    4 12:02:43      -15.673760         2.749531
BFGS:    5 12:02:43      -16.004543         2.025223
BFGS:    6 12:02:43      -16.205915         1.081753
BFGS:    7 12:02:43      -16.251857         0.420937
BFGS:    8 12:02:43      -16.257288         0.241785
BFGS:    9 12:02:43      -16.259451         0.287193
BFGS:   10 12:02:43      -16.287379         0.339367
BFGS:   11 12:02:43      -16.361437         0.996140
BFGS:   12 12:02:43      -16.397114         1.824538
BFGS:   13 12:02:43      -16.516949         1.660342
BFGS:   14 12:02:43      -16.637322         1.477388
BFGS:   15 12:02:43      -16.770283         1.411409
BFGS:   16 12:02:43      -16.925800         1.476279
BFGS:   17 12:02:43      -17.114760         1.642827
BFGS:   18 12:02:43      -17.346038         1.913382
BFGS:   19 12:02:43      -17.624582         2.277891
BFGS:   20 12:02:43      -17.950999         2.665372
BFGS:   21 12:02:43      -18.325650         3.064270
BFGS:   22 12:02:43      -18.745144         3.448273
BFGS:   23 12:02:43      -19.202900         3.723856
BFGS:   24 12:02:43      -19.690489         3.854652
BFGS:   25 12:02:43      -20.185880         3.630539
BFGS:   26 12:02:43      -20.653057         2.842800
BFGS:   27 12:02:43      -21.010175         1.282397
BFGS:   28 12:02:43      -21.044958         2.480778
BFGS:   29 12:02:43      -21.095082         0.375323
BFGS:   30 12:02:43      -21.097882         0.203451
BFGS:   31 12:02:43      -21.098697         0.122121
BFGS:   32 12:02:43      -21.099104         0.091151
BFGS:   33 12:02:43      -21.099196         0.021583
BFGS:   34 12:02:43      -21.099200         0.001999
BFGS:   35 12:02:43      -21.099201         0.000099
BFGS:   36 12:02:43      -21.099201         0.000005
BFGS:   37 12:02:43      -21.099201         0.000000
BFGS:   38 12:02:43      -21.099201         0.000000
Minimization converged after 38 steps.
Maximum force component: 1.33304180850247e-09 eV/Angstrom
Maximum stress component: 9.773127171564898e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['I', 'I', 'Li', 'Li']
basis =  [[0.33333333 0.66666667 0.4375    ]
 [0.66666666 0.33333334 0.9375    ]
 [0.33333333 0.66666667 0.9375    ]
 [0.66666666 0.33333334 0.4375    ]]
cellpar =  Cell([[4.4269650061319945, 3.442745597877015e-17, -1.8746777272360789e-35], [-2.2134825030659973, 3.8338641569750407, -2.374820477528438e-35], [-3.0380943174977655e-36, 1.283473282240726e-35, 5.13648731727147]])
forces =  [[-7.88458433e-46  3.33092139e-45  1.33304181e-09]
 [-7.88458433e-46  3.33092139e-45  1.33304181e-09]
 [ 7.88458246e-46 -3.33092059e-45 -1.33304149e-09]
 [ 7.88458246e-46 -3.33092059e-45 -1.33304149e-09]]
stress =  [ 6.22143836e-12  6.22143836e-12  9.77312717e-11  1.04319685e-34
  1.80686995e-34 -6.31816946e-28]
energy per atom =  -5.274800134401547
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB_hP4_186_b_b, while relaxed is AB_hP4_194_c_d. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.