element(s):
['C']
AFLOW prototype label:
A_tI8_139_h
Parameter names:
['a', 'c/a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.3798', '0.57333668', '0.81976373']
model name:
ThreeBodyBondOrder_KDS_KhorDasSarma_1988_C__MO_454320668790_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.81976373 0.81976373 0.        ]]
spacegroup =  139
cell =  [[4.3798, 0, 0], [0, 4.3798, 0], [0, 0, 2.5111]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 17:18:49      -48.186085        5.7817
BFGS:    1 17:18:49      -50.271527        5.2057
BFGS:    2 17:18:49      -54.193105       12.7240
BFGS:    3 17:18:49      -65.732073       18.5588
BFGS:    4 17:18:49      -75.993716       23.0900
BFGS:    5 17:18:49      -83.352387       12.0871
BFGS:    6 17:18:49      -84.475751       11.9608
BFGS:    7 17:18:49      -85.411602       11.8084
BFGS:    8 17:18:49       -3.948092       40.4596
BFGS:    9 17:18:49       -5.087408       41.0812
BFGS:   10 17:18:49       -6.305379       41.4869
BFGS:   11 17:18:49       -7.600815       41.7054
BFGS:   12 17:18:49       -8.969588       41.7594
BFGS:   13 17:18:49      -10.405910       41.6665
BFGS:   14 17:18:49      -11.903002       41.4415
BFGS:   15 17:18:49      -13.453451       41.0969
BFGS:   16 17:18:49      -15.049437       40.6440
BFGS:   17 17:18:49      -16.682885       40.0934
BFGS:   18 17:18:49      -18.345573       39.4553
BFGS:   19 17:18:49      -20.029220       38.7397
BFGS:   20 17:18:49      -21.725533       37.9568
BFGS:   21 17:18:49      -23.426201       37.1175
BFGS:   22 17:18:49      -25.122719       36.2335
BFGS:   23 17:18:49      -26.805417       35.3219
BFGS:   24 17:18:49      -28.425860       34.5349
BFGS:   25 17:18:49      -30.055871       33.6320
BFGS:   26 17:18:49      -31.700455       32.6181
BFGS:   27 17:18:49      -33.362468       31.4953
BFGS:   28 17:18:49      -35.043068       30.2646
BFGS:   29 17:18:49      -36.741854       28.9272
BFGS:   30 17:18:49      -38.456720       27.4864
BFGS:   31 17:18:49      -40.183717       25.9496
BFGS:   32 17:18:49      -41.916615       24.3311
BFGS:   33 17:18:49      -43.646537       22.6549
BFGS:   34 17:18:49      -45.361095       20.9565
BFGS:   35 17:18:49      -46.886718       19.4552
BFGS:   36 17:18:49      -48.207981       18.2147
BFGS:   37 17:18:49      -49.342561       17.2356
BFGS:   38 17:18:49      -50.318686       16.4747
BFGS:   39 17:18:49      -51.165801       15.8806
BFGS:   40 17:18:49      -51.910970       16.1257
BFGS:   41 17:18:49      -52.575309       16.9392
BFGS:   42 17:18:49             nan           nan