element(s):
['P']
AFLOW prototype label:
A_cP1_221_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.442']
model name:
Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['P']
representative atom coordinates =  [[0 0 0]]
spacegroup =  221
cell =  [[2.442, 0, 0], [0, 2.442, 0], [0, 0, 2.442]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:09:20        1.868516         4.646310
BFGS:    1 15:09:20        1.561645         1.922871
BFGS:    2 15:09:20        1.214572         4.697572
BFGS:    3 15:09:20        0.363705         5.627432
BFGS:    4 15:09:20       -0.216989         1.794712
BFGS:    5 15:09:20       -0.282424         0.182925
BFGS:    6 15:09:20       -0.283333         0.047051
BFGS:    7 15:09:20       -0.283401         0.002447
BFGS:    8 15:09:20       -0.283401         0.000036
BFGS:    9 15:09:20       -0.283401         0.000000
BFGS:   10 15:09:20       -0.283401         0.000000
Minimization converged after 10 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 9.020624141018791e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['P']
basis =  [[0. 0. 0.]]
cellpar =  Cell([[2.960543738404547, -3.373763924127665e-32, 2.9404991020669066e-34], [1.3051933288675162e-33, 2.960543738404547, -7.159089647960032e-17], [7.677239602921488e-33, -7.159089647960032e-17, 2.960543738404547]])
forces =  [[0. 0. 0.]]
stress =  [-9.02062414e-14 -9.02062414e-14 -9.02062414e-14 -6.77965679e-30
 -2.28889721e-36  5.44655441e-53]
energy per atom =  -0.2834014434852602
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0