element(s):
['C']
AFLOW prototype label:
A_oC16_65_pq
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.2547', '2.0610619', '0.59089948', '0.18519352', '0.16660457', '0.18446938', '0.41082374']
model name:
Sim_LAMMPS_LCBOP_LosFasolino_2003_C__SM_469631949122_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C']
representative atom coordinates =  [[0.18519352 0.16660457 0.        ]
 [0.18446938 0.41082374 0.5       ]]
spacegroup =  65
cell =  [[4.2547, 0, 0], [0, 8.7692, 0], [0, 0, 2.5141]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:41:52     -112.430352         4.295598
BFGS:    1 17:41:52     -113.043835         1.678318
BFGS:    2 17:41:53     -113.206984         0.159480
BFGS:    3 17:41:53     -113.208407         0.140389
BFGS:    4 17:41:53     -113.208948         0.129944
BFGS:    5 17:41:53     -113.210965         0.092424
BFGS:    6 17:41:53     -113.212414         0.098694
BFGS:    7 17:41:53     -113.213326         0.049823
BFGS:    8 17:41:54     -113.213496         0.011457
BFGS:    9 17:41:54     -113.213509         0.011558
BFGS:   10 17:41:54     -113.213514         0.011456
BFGS:   11 17:41:54     -113.213528         0.009866
BFGS:   12 17:41:54     -113.213546         0.007820
BFGS:   13 17:41:54     -113.213559         0.004968
BFGS:   14 17:41:55     -113.213563         0.001399
BFGS:   15 17:41:55     -113.213564         0.000956
BFGS:   16 17:41:55     -113.213564         0.000910
BFGS:   17 17:41:55     -113.213564         0.000823
BFGS:   18 17:41:55     -113.213564         0.000582
BFGS:   19 17:41:55     -113.213564         0.000319
BFGS:   20 17:41:56     -113.213564         0.000124
BFGS:   21 17:41:56     -113.213564         0.000034
BFGS:   22 17:41:56     -113.213564         0.000004
BFGS:   23 17:41:56     -113.213564         0.000001
BFGS:   24 17:41:56     -113.213564         0.000001
BFGS:   25 17:41:57     -113.213564         0.000000
BFGS:   26 17:41:57     -113.213564         0.000000
BFGS:   27 17:41:57     -113.213564         0.000000
Minimization converged after 27 steps.
Maximum force component: 8.337085814573953e-09 eV/Angstrom
Maximum stress component: 6.649705202510137e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[1.82542570e-01 1.65861049e-01 0.00000000e+00]
 [8.17457430e-01 8.34138951e-01 0.00000000e+00]
 [8.17457430e-01 1.65861049e-01 1.79630208e-37]
 [1.82542570e-01 8.34138951e-01 0.00000000e+00]
 [6.82542570e-01 6.65861049e-01 0.00000000e+00]
 [3.17457430e-01 3.34138951e-01 0.00000000e+00]
 [3.17457430e-01 6.65861049e-01 3.51915056e-37]
 [6.82542570e-01 3.34138951e-01 0.00000000e+00]
 [1.93853836e-01 4.08581892e-01 5.00000000e-01]
 [8.06146164e-01 5.91418108e-01 5.00000000e-01]
 [8.06146164e-01 4.08581892e-01 5.00000000e-01]
 [1.93853836e-01 5.91418108e-01 5.00000000e-01]
 [6.93853836e-01 9.08581892e-01 5.00000000e-01]
 [3.06146164e-01 9.14181081e-02 5.00000000e-01]
 [3.06146164e-01 9.08581892e-01 5.00000000e-01]
 [6.93853836e-01 9.14181081e-02 5.00000000e-01]]
cellpar =  Cell([[4.248158259432291, 3.2695617323638505e-37, 0.0], [-1.5522313921289734e-36, 8.788472158733702, 0.0], [0.0, 0.0, 2.522043713683424]])
forces =  [[ 1.41991648e-09  2.13670303e-10  0.00000000e+00]
 [-1.41991648e-09 -2.13670303e-10  0.00000000e+00]
 [-1.41991648e-09  2.13670303e-10  0.00000000e+00]
 [ 1.41991648e-09 -2.13670303e-10  0.00000000e+00]
 [ 1.41991648e-09  2.13670303e-10  0.00000000e+00]
 [-1.41991648e-09 -2.13670303e-10  0.00000000e+00]
 [-1.41991648e-09  2.13670303e-10  0.00000000e+00]
 [ 1.41991648e-09 -2.13670303e-10  0.00000000e+00]
 [ 8.33708581e-09 -2.04034617e-09  0.00000000e+00]
 [-8.33708581e-09  2.04034617e-09  0.00000000e+00]
 [-8.33708581e-09 -2.04034617e-09  0.00000000e+00]
 [ 8.33708581e-09  2.04034617e-09  0.00000000e+00]
 [ 8.33708581e-09 -2.04034617e-09  0.00000000e+00]
 [-8.33708581e-09  2.04034617e-09  0.00000000e+00]
 [-8.33708581e-09 -2.04034617e-09  0.00000000e+00]
 [ 8.33708581e-09  2.04034617e-09  0.00000000e+00]]
stress =  [-5.12262522e-10 -6.64970520e-10  1.55113782e-10  0.00000000e+00
  0.00000000e+00  1.10778705e-26]
energy per atom =  -7.075847751241638
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0