element(s):
['C']
AFLOW prototype label:
A_mC16_12_4i
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651']
model name:
MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_002
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C', 'C', 'C']
representative atom coordinates =  [[0.05728759 0.         0.12044965]
 [0.55821602 0.         0.34635385]
 [0.21432191 0.         0.94076119]
 [0.72866635 0.         0.41465349]]
spacegroup =  12
cell =  [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:22:12     -109.054887         4.653607
BFGS:    1 16:22:12     -109.817181         2.090536
BFGS:    2 16:22:12     -109.625313         4.736158
BFGS:    3 16:22:12     -109.948241         0.794830
BFGS:    4 16:22:12     -109.969135         0.747498
BFGS:    5 16:22:13     -110.028615         0.589763
BFGS:    6 16:22:13     -110.072465         0.497292
BFGS:    7 16:22:13     -110.106990         0.466461
BFGS:    8 16:22:13     -110.132919         0.351224
BFGS:    9 16:22:13     -110.148289         0.166389
BFGS:   10 16:22:13     -110.151012         0.059119
BFGS:   11 16:22:13     -110.151502         0.057691
BFGS:   12 16:22:13     -110.151725         0.058298
BFGS:   13 16:22:13     -110.151898         0.056715
BFGS:   14 16:22:13     -110.152284         0.047309
BFGS:   15 16:22:13     -110.152659         0.030155
BFGS:   16 16:22:14     -110.152864         0.014704
BFGS:   17 16:22:14     -110.152904         0.016447
BFGS:   18 16:22:14     -110.152912         0.015852
BFGS:   19 16:22:14     -110.152921         0.014186
BFGS:   20 16:22:14     -110.152937         0.009996
BFGS:   21 16:22:14     -110.152952         0.004501
BFGS:   22 16:22:14     -110.152959         0.001582
BFGS:   23 16:22:14     -110.152960         0.000405
BFGS:   24 16:22:15     -110.152960         0.000105
BFGS:   25 16:22:15     -110.152960         0.000109
BFGS:   26 16:22:15     -110.152960         0.000103
BFGS:   27 16:22:15     -110.152960         0.000079
BFGS:   28 16:22:15     -110.152960         0.000063
BFGS:   29 16:22:15     -110.152960         0.000026
BFGS:   30 16:22:15     -110.152960         0.000005
BFGS:   31 16:22:16     -110.152960         0.000000
BFGS:   32 16:22:16     -110.152960         0.000000
BFGS:   33 16:22:16     -110.152960         0.000000
Minimization converged after 33 steps.
Maximum force component: 4.982226240441799e-09 eV/Angstrom
Maximum stress component: 2.2327707716906289e-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 =  [[0.05366571 0.         0.11657957]
 [0.94633429 0.         0.88342043]
 [0.55366571 0.5        0.11657957]
 [0.44633429 0.5        0.88342043]
 [0.55251771 0.         0.35213363]
 [0.44748229 0.         0.64786637]
 [0.05251771 0.5        0.35213363]
 [0.94748229 0.5        0.64786637]
 [0.21468648 0.         0.94231494]
 [0.78531352 0.         0.05768506]
 [0.71468648 0.5        0.94231494]
 [0.28531352 0.5        0.05768506]
 [0.73013718 0.         0.41493467]
 [0.26986282 0.         0.58506533]
 [0.23013718 0.5        0.41493467]
 [0.76986282 0.5        0.58506533]]
cellpar =  Cell([[9.380450875226554, -1.794857337646398e-18, -0.034159884902947434], [-4.85374748957124e-19, 2.561424031249374, -7.462526997594053e-19], [0.5028852644368516, -1.3324474319878856e-18, 4.1449416876306815]])
forces =  [[ 9.06611954e-10  7.23228754e-28 -3.01117696e-09]
 [-9.06611954e-10 -7.23228754e-28  3.01117696e-09]
 [ 9.06611954e-10  7.23165610e-28 -3.01117696e-09]
 [-9.06611954e-10 -7.23228754e-28  3.01117696e-09]
 [-1.23531007e-09  1.01803235e-27 -2.61735607e-09]
 [ 1.23531007e-09 -1.01811128e-27  2.61735607e-09]
 [-1.23531007e-09  1.01804814e-27 -2.61735607e-09]
 [ 1.23531007e-09 -1.01811128e-27  2.61735607e-09]
 [-3.56779844e-09 -1.47153019e-28  2.79651413e-09]
 [ 3.56779844e-09  1.47172751e-28 -2.79651413e-09]
 [-3.56779844e-09 -1.47184591e-28  2.79651413e-09]
 [ 3.56779844e-09  1.47216163e-28 -2.79651413e-09]
 [ 4.98222624e-09 -9.56267421e-28 -8.61358443e-12]
 [-4.98222624e-09  9.56204277e-28  8.61358443e-12]
 [ 4.98222624e-09 -9.56141133e-28 -8.61358443e-12]
 [-4.98222624e-09  9.56141133e-28  8.61358443e-12]]
stress =  [ 3.25961193e-11  5.66642437e-11 -2.23277077e-10 -1.27254396e-29
 -6.55838499e-11  5.27579869e-30]
energy per atom =  -6.884560003355302
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0