element(s):
['C']
AFLOW prototype label:
A_cP20_221_gj
Parameter names:
['a', 'x1', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.215', '0.26228631', '0.15146094']
model name:
Sim_LAMMPS_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C']
representative atom coordinates =  [[0.26228631 0.26228631 0.26228631]
 [0.5        0.15146094 0.15146094]]
spacegroup =  221
cell =  [[5.215, 0, 0], [0, 5.215, 0], [0, 0, 5.215]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:32:47     -128.107648         3.611606
BFGS:    1 17:32:48     -129.004515         0.409810
BFGS:    2 17:32:48     -129.025488         0.280306
BFGS:    3 17:32:49     -129.035493         0.267640
BFGS:    4 17:32:50     -129.052593         0.253581
BFGS:    5 17:32:50     -129.071028         0.264222
BFGS:    6 17:32:51     -129.080999         0.165087
BFGS:    7 17:32:52     -129.087045         0.145076
BFGS:    8 17:32:52     -129.093470         0.148096
BFGS:    9 17:32:53     -129.099800         0.177909
BFGS:   10 17:32:53     -129.103892         0.101280
BFGS:   11 17:32:54     -129.104711         0.022004
BFGS:   12 17:32:55     -129.104760         0.001252
BFGS:   13 17:32:55     -129.104761         0.000163
BFGS:   14 17:32:55     -129.104761         0.000016
BFGS:   15 17:32:56     -129.104761         0.000001
BFGS:   16 17:32:56     -129.104761         0.000000
BFGS:   17 17:32:57     -129.104761         0.000000
Minimization converged after 17 steps.
Maximum force component: 3.1974972207008786e-09 eV/Angstrom
Maximum stress component: 1.0393029379559202e-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', 'C', 'C', 'C', 'C']
basis =  [[0.25872631 0.25872631 0.25872631]
 [0.74127369 0.74127369 0.25872631]
 [0.74127369 0.25872631 0.74127369]
 [0.25872631 0.74127369 0.74127369]
 [0.25872631 0.25872631 0.74127369]
 [0.74127369 0.74127369 0.74127369]
 [0.25872631 0.74127369 0.25872631]
 [0.74127369 0.25872631 0.25872631]
 [0.5        0.15764528 0.15764528]
 [0.5        0.84235472 0.15764528]
 [0.5        0.15764528 0.84235472]
 [0.5        0.84235472 0.84235472]
 [0.15764528 0.5        0.15764528]
 [0.15764528 0.5        0.84235472]
 [0.84235472 0.5        0.15764528]
 [0.84235472 0.5        0.84235472]
 [0.15764528 0.15764528 0.5       ]
 [0.84235472 0.15764528 0.5       ]
 [0.15764528 0.84235472 0.5       ]
 [0.84235472 0.84235472 0.5       ]]
cellpar =  Cell([[5.1760331555071755, 1.2829840669740973e-32, 4.0606430690430345e-32], [5.471041800591537e-32, 5.1760331555071755, -2.9488372476361286e-18], [-1.1800824530948369e-32, -2.948837247636084e-18, 5.1760331555071755]])
forces =  [[ 7.64279113e-10  7.64279113e-10  7.64279113e-10]
 [-7.64279113e-10 -7.64279113e-10  7.64279113e-10]
 [-7.64279113e-10  7.64279113e-10 -7.64279113e-10]
 [ 7.64279113e-10 -7.64279113e-10 -7.64279113e-10]
 [ 7.64279113e-10  7.64279113e-10 -7.64279113e-10]
 [-7.64279113e-10 -7.64279113e-10 -7.64279113e-10]
 [ 7.64279113e-10 -7.64279113e-10  7.64279113e-10]
 [-7.64279113e-10  7.64279113e-10  7.64279113e-10]
 [-2.12665115e-32 -3.19749722e-09 -3.19749722e-09]
 [ 4.10873553e-41  3.19749722e-09 -3.19749722e-09]
 [-2.12665115e-32 -3.19749722e-09  3.19749722e-09]
 [ 8.50660459e-32  3.19749722e-09  3.19749722e-09]
 [-3.19749722e-09  1.82164577e-27 -3.19749722e-09]
 [-3.19749722e-09 -1.82160324e-27  3.19749722e-09]
 [ 3.19749722e-09  1.82164577e-27 -3.19749722e-09]
 [ 3.19749722e-09 -1.82160324e-27  3.19749722e-09]
 [-3.19749722e-09 -3.19749722e-09  1.82164577e-27]
 [ 3.19749722e-09 -3.19749722e-09  1.82165640e-27]
 [-3.19749722e-09  3.19749722e-09 -1.82164577e-27]
 [ 3.19749722e-09  3.19749722e-09 -1.82156070e-27]]
stress =  [ 1.03930294e-10  1.03930294e-10  1.03930294e-10  5.79813904e-27
 -9.92011863e-59 -4.09323239e-58]
energy per atom =  -6.455238050333106
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0