element(s):
['C']
AFLOW prototype label:
A_hP12_194_e2f
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5213', '4.9308293', '0.18686753', '0.52076763', '0.6450971']
model name:
Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C', 'C']
representative atom coordinates =  [[0.         0.         0.18686753]
 [0.33333333 0.66666667 0.52076763]
 [0.33333333 0.66666667 0.6450971 ]]
spacegroup =  194
cell =  [[2.5213, 0, 0], [-1.26065, 2.1835098505617, 0], [0, 0, 12.4321]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:32:00      -88.365090        2.1647
BFGS:    1 14:32:00      -88.280003        4.3708
BFGS:    2 14:32:00      -88.428835        0.4759
BFGS:    3 14:32:00      -88.431855        0.3563
BFGS:    4 14:32:00      -88.433661        0.2016
BFGS:    5 14:32:00      -88.434622        0.1512
BFGS:    6 14:32:00      -88.437353        0.1659
BFGS:    7 14:32:00      -88.438837        0.1484
BFGS:    8 14:32:00      -88.439721        0.0774
BFGS:    9 14:32:00      -88.439949        0.0146
BFGS:   10 14:32:00      -88.439979        0.0079
BFGS:   11 14:32:00      -88.439982        0.0074
BFGS:   12 14:32:00      -88.439987        0.0065
BFGS:   13 14:32:00      -88.439993        0.0045
BFGS:   14 14:32:00      -88.439998        0.0042
BFGS:   15 14:32:00      -88.440000        0.0020
BFGS:   16 14:32:00      -88.440000        0.0004
BFGS:   17 14:32:00      -88.440000        0.0000
BFGS:   18 14:32:00      -88.440000        0.0000
BFGS:   19 14:32:00      -88.440000        0.0000
BFGS:   20 14:32:00      -88.440000        0.0000
BFGS:   21 14:32:00      -88.440000        0.0000
BFGS:   22 14:32:00      -88.440000        0.0000
Minimization converged after 22 steps.
Maximum force component: 2.1290644022092797e-09 eV/Angstrom
Maximum stress component: 1.5270443802906626e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[2.45860429e-36 0.00000000e+00 1.87500000e-01]
 [0.00000000e+00 5.48339550e-35 6.87500000e-01]
 [0.00000000e+00 6.16514524e-35 8.12500000e-01]
 [3.13842914e-35 0.00000000e+00 3.12500000e-01]
 [3.33333333e-01 6.66666667e-01 5.20833333e-01]
 [6.66666667e-01 3.33333333e-01 2.08333333e-02]
 [6.66666667e-01 3.33333333e-01 4.79166667e-01]
 [3.33333333e-01 6.66666667e-01 9.79166667e-01]
 [3.33333333e-01 6.66666667e-01 6.45833333e-01]
 [6.66666667e-01 3.33333333e-01 1.45833333e-01]
 [6.66666667e-01 3.33333333e-01 3.54166667e-01]
 [3.33333333e-01 6.66666667e-01 8.54166667e-01]]
cellpar =  Cell([[2.522249882715148, -1.3763472055610106e-19, -5.935974228414935e-36], [-1.261124941357574, 2.18433247312364, -1.172943916674698e-35], [-3.0441929268006305e-35, -8.747172367919289e-35, 12.356450432957537]])
forces =  [[-1.51300433e-30  3.58986353e-32  2.12906440e-09]
 [-5.24526265e-45 -1.50717177e-44  2.12906440e-09]
 [ 5.24526265e-45  1.50717177e-44 -2.12906440e-09]
 [-1.65808694e-31  2.87189082e-31 -2.12906440e-09]
 [ 1.32646955e-30 -5.10598738e-45  7.21272920e-10]
 [-4.14521735e-30  1.43594541e-30  7.21272920e-10]
 [-2.32132171e-30  1.72313449e-30 -7.21272920e-10]
 [ 1.49227824e-30 -1.43594541e-30 -7.21272920e-10]
 [-2.65293910e-30  2.29820094e-46 -3.24444482e-11]
 [ 1.67881302e-30 -3.58986353e-32 -3.24444482e-11]
 [-7.99316601e-47 -2.29675328e-46  3.24444482e-11]
 [-1.32646955e-30  2.29751266e-30  3.24444482e-11]]
stress =  [-1.52704438e-10 -1.52704438e-10  1.06357555e-10  4.87120840e-32
 -1.68743609e-32 -1.64224585e-26]
energy per atom =  -7.369999999987205
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0