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_001
==== 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 10:43:13     -109.054887         4.653607
BFGS:    1 10:43:13     -109.817181         2.090536
BFGS:    2 10:43:13     -109.625313         4.736158
BFGS:    3 10:43:13     -109.948241         0.794830
BFGS:    4 10:43:13     -109.969135         0.747498
BFGS:    5 10:43:13     -110.028615         0.589763
BFGS:    6 10:43:13     -110.072465         0.497292
BFGS:    7 10:43:13     -110.106990         0.466461
BFGS:    8 10:43:14     -110.132919         0.351224
BFGS:    9 10:43:14     -110.148289         0.166389
BFGS:   10 10:43:14     -110.151012         0.059119
BFGS:   11 10:43:14     -110.151502         0.057691
BFGS:   12 10:43:14     -110.151725         0.058298
BFGS:   13 10:43:14     -110.151898         0.056715
BFGS:   14 10:43:14     -110.152284         0.047309
BFGS:   15 10:43:14     -110.152659         0.030155
BFGS:   16 10:43:14     -110.152864         0.014704
BFGS:   17 10:43:14     -110.152904         0.016447
BFGS:   18 10:43:15     -110.152912         0.015852
BFGS:   19 10:43:15     -110.152921         0.014186
BFGS:   20 10:43:15     -110.152937         0.009996
BFGS:   21 10:43:15     -110.152952         0.004501
BFGS:   22 10:43:15     -110.152959         0.001582
BFGS:   23 10:43:15     -110.152960         0.000405
BFGS:   24 10:43:15     -110.152960         0.000105
BFGS:   25 10:43:15     -110.152960         0.000109
BFGS:   26 10:43:15     -110.152960         0.000103
BFGS:   27 10:43:16     -110.152960         0.000079
BFGS:   28 10:43:16     -110.152960         0.000063
BFGS:   29 10:43:16     -110.152960         0.000026
BFGS:   30 10:43:16     -110.152960         0.000005
BFGS:   31 10:43:16     -110.152960         0.000000
BFGS:   32 10:43:16     -110.152960         0.000000
BFGS:   33 10:43:16     -110.152960         0.000000
Minimization converged after 33 steps.
Maximum force component: 4.982226467663469e-09 eV/Angstrom
Maximum stress component: 2.2327749391020444e-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, -1.7863245399796046e-18, -0.03415988490294073], [-4.873105284230463e-19, 2.561424031249374, -8.411495914039859e-19], [0.5028852644368482, -1.475255759979442e-18, 4.1449416876306815]])
forces =  [[ 9.06533894e-10  8.27989004e-28 -3.01118390e-09]
 [-9.06533894e-10 -8.27989004e-28  3.01118390e-09]
 [ 9.06533894e-10  8.27989004e-28 -3.01118390e-09]
 [-9.06533894e-10 -8.27989004e-28  3.01118390e-09]
 [-1.23529478e-09  1.10744159e-27 -2.61736040e-09]
 [ 1.23529478e-09 -1.10744159e-27  2.61736040e-09]
 [-1.23529478e-09  1.10747316e-27 -2.61736040e-09]
 [ 1.23529478e-09 -1.10744159e-27  2.61736040e-09]
 [-3.56782951e-09 -2.46504444e-28  2.79649063e-09]
 [ 3.56782951e-09  2.46488658e-28 -2.79649063e-09]
 [-3.56782951e-09 -2.46504444e-28  2.79649063e-09]
 [ 3.56782951e-09  2.46488658e-28 -2.79649063e-09]
 [ 4.98222647e-09 -9.51873169e-28 -8.61986549e-12]
 [-4.98222647e-09  9.51904741e-28  8.61986549e-12]
 [ 4.98222647e-09 -9.51810025e-28 -8.61986549e-12]
 [-4.98222647e-09  9.51873169e-28  8.61986549e-12]]
stress =  [ 3.25961862e-11  5.66640182e-11 -2.23277494e-10  1.25691632e-26
 -6.55843692e-11  5.29685482e-30]
energy per atom =  -6.8845600033553005
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0