element(s):
['C']
AFLOW prototype label:
A_hP4_194_f
Parameter names:
['a', 'c/a', 'z1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.5124', '1.6642254', '0.062750617']
model name:
Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.33333333 0.66666667 0.06275062]]
spacegroup =  194
cell =  [[2.5124, 0, 0], [-1.2562, 2.175802224468, 0], [0, 0, 4.1812]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:24:58      -33.604657        8.3686
BFGS:    1 15:24:58      -34.778376        8.4702
BFGS:    2 15:24:58      -34.676624        2.4260
BFGS:    3 15:24:58      -34.733668        2.1950
BFGS:    4 15:24:58      -34.791431        2.1396
BFGS:    5 15:24:58      -34.918369        4.9725
BFGS:    6 15:24:59      -33.025970       12.5711
BFGS:    7 15:24:59      -34.931566        5.5277
BFGS:    8 15:24:59      -34.832805        1.9990
BFGS:    9 15:24:59      -34.863339        2.5576
BFGS:   10 15:24:59      -34.671852        8.9614
BFGS:   11 15:24:59      -34.932356        4.8586
BFGS:   12 15:24:59      -35.031845        0.6481
BFGS:   13 15:24:59      -35.034281        0.5132
BFGS:   14 15:24:59      -35.040517        0.2713
BFGS:   15 15:24:59      -35.041330        0.1310
BFGS:   16 15:24:59      -35.041763        0.1814
BFGS:   17 15:24:59      -35.042420        0.1599
BFGS:   18 15:25:00      -35.042691        0.0560
BFGS:   19 15:25:00      -35.042737        0.0071
BFGS:   20 15:25:00      -35.042739        0.0005
BFGS:   21 15:25:00      -35.042739        0.0001
BFGS:   22 15:25:00      -35.042739        0.0000
BFGS:   23 15:25:00      -35.042739        0.0000
BFGS:   24 15:25:00      -35.042739        0.0000
Minimization converged after 24 steps.
Maximum force component: 1.9072172090305993e-10 eV/Angstrom
Maximum stress component: 1.5279240937387584e-09 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C']
basis =  [[0.33333333 0.66666667 0.06330937]
 [0.66666666 0.33333334 0.56330937]
 [0.66666666 0.33333334 0.93669063]
 [0.33333333 0.66666667 0.43669063]]
cellpar =  Cell([[2.5622023689209916, 1.4388952310960662e-17, 5.3912238685989e-36], [-1.2811011844604958, 2.218932341122247, 8.219665179174444e-36], [-3.43053906705267e-35, -3.8118217122019093e-34, 4.2116247211790565]])
forces =  [[ 1.51591596e-30 -2.91738163e-31 -1.90721721e-10]
 [-1.51591596e-30  1.45869081e-30 -1.90721721e-10]
 [-2.18965639e-30  1.45869081e-30  1.90721721e-10]
 [ 1.51591596e-30 -1.45869081e-30  1.90721721e-10]]
stress =  [ 1.42927682e-09  1.42927682e-09  1.52792409e-09 -1.58273417e-32
 -3.04597334e-33 -3.67515292e-25]
energy per atom =  -8.657793224422631
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0