element(s):
['Ce', 'Cl']
AFLOW prototype label:
AB3_hP8_176_c_h
Parameter names:
['a', 'c/a', 'x2', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.5694', '0.57384997', '0.39006965', '0.30552942']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ce', 'Cl']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]
 [0.91545977 0.60993035 0.25      ]]
spacegroup =  176
cell =  [[7.5694, 0, 0], [-3.7847, 6.5552926914059, 0], [0, 0, 4.3437]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 10:50:54      -97.000632        4.4806
BFGS:    1 10:50:54      -98.221163        3.5929
BFGS:    2 10:50:54      -99.439459        4.2324
BFGS:    3 10:50:54     -100.697204        5.7970
BFGS:    4 10:50:54     -101.792221        7.4797
BFGS:    5 10:50:54     -103.116243        6.9383
BFGS:    6 10:50:54     -104.241715        5.9388
BFGS:    7 10:50:54     -106.191540        6.4900
BFGS:    8 10:50:54     -108.181890        6.7797
BFGS:    9 10:50:54     -110.329732        7.1511
BFGS:   10 10:50:54     -112.615840        7.5201
BFGS:   11 10:50:54     -115.073231        7.9273
BFGS:   12 10:50:54     -117.706413        8.3698
BFGS:   13 10:50:54     -120.525687        8.8519
BFGS:   14 10:50:54     -123.533052        9.3796
BFGS:   15 10:50:54     -126.761403       10.0717
BFGS:   16 10:50:54     -130.200736       10.7886
BFGS:   17 10:50:54     -133.887574       11.5496
BFGS:   18 10:50:54     -137.840482       12.3462
BFGS:   19 10:50:54     -142.089640       13.2149
BFGS:   20 10:50:55     -146.646784       14.1334
BFGS:   21 10:50:55     -151.543185       15.1195
BFGS:   22 10:50:55     -156.797195       16.1634
BFGS:   23 10:50:55     -162.442951       17.2795
BFGS:   24 10:50:55     -168.497864       18.4465
BFGS:   25 10:50:55     -174.980266       19.6210
BFGS:   26 10:50:55     -181.905704       20.7648
BFGS:   27 10:50:55     -189.255601       21.8060
BFGS:   28 10:50:55     -196.935425       22.5549
BFGS:   29 10:50:55     -204.725798       22.7087
BFGS:   30 10:50:55     -212.097790       21.8194
BFGS:   31 10:50:55     -218.271121       19.3654
BFGS:   32 10:50:55     -222.608386       15.7324
BFGS:   33 10:50:55     -225.579334       11.6893
BFGS:   34 10:50:55     -227.917986        6.9141
BFGS:   35 10:50:55     -229.500907        3.1962
BFGS:   36 10:50:55     -230.417093        2.6532
BFGS:   37 10:50:55     -230.978347        1.9094
BFGS:   38 10:50:55     -231.162378        0.7298
BFGS:   39 10:50:55     -231.163946        0.7967
BFGS:   40 10:50:55     -231.170334        0.1303
BFGS:   41 10:50:55     -231.170649        0.0275
BFGS:   42 10:50:55     -231.170665        0.0127
BFGS:   43 10:50:55     -231.170667        0.0051
BFGS:   44 10:50:55     -231.170668        0.0005
BFGS:   45 10:50:55     -231.170668        0.0001
BFGS:   46 10:50:55     -231.170668        0.0000
BFGS:   47 10:50:55     -231.170668        0.0000
BFGS:   48 10:50:55     -231.170668        0.0000
Minimization converged after 48 steps.
Maximum force component: 2.052165953282712e-09 eV/Angstrom
Maximum stress component: 9.898711538742989e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ce', 'Ce', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]
 [0.89092279 0.78184558 0.25      ]
 [0.21815442 0.10907721 0.25      ]
 [0.89092279 0.10907721 0.25      ]
 [0.10907721 0.21815442 0.75      ]
 [0.78184558 0.89092279 0.75      ]
 [0.10907721 0.89092279 0.75      ]]
cellpar =  Cell([[5.981849229267591, -3.3485593300006676e-14, 5.760467960372204e-35], [-2.990924614633768, 5.180433394154109, -1.4542848117805936e-35], [5.9721742163359404e-36, 1.570698318693524e-35, 3.6108637539845443]])
forces =  [[-1.88753880e-29  1.08977103e-29 -1.51771637e-64]
 [ 1.57294900e-29 -5.44885517e-30  1.36475258e-64]
 [ 1.59720905e-10  2.05216595e-09  2.37372437e-31]
 [-1.85708830e-09 -8.87760616e-10  1.78029328e-31]
 [ 1.69736740e-09 -1.16440534e-09 -2.35517965e-31]
 [-1.59720905e-10 -2.05216595e-09 -1.63193551e-31]
 [ 1.85708830e-09  8.87760616e-10 -1.18686219e-31]
 [-1.69736740e-09  1.16440534e-09  1.18686219e-31]]
stress =  [ 6.93518373e-11  6.93518373e-11  9.89871154e-11  1.02199101e-45
 -5.15024019e-46  4.95186069e-26]
energy per atom =  -28.896333491422087
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB3_hP8_176_c_h, while relaxed is AB3_hP8_194_c_h. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.