Homec4science
Diffusion lammps (efficient_neuronet) Browse

lammps/tools/drude/schwerdtfeger.dff
d58afbcc48faefficient_neuronet

Last Change
Raw File

schwerdtfeger.dff
View Options

# general elements, Schwerdtfeger Table 2014
# units: kJ/mol, A, deg
# kforce is in the form k/2 r_D^2
# type m_D/u q_D/e k_D alpha/A3 thole
H 0.8 -1.0 4184.0 0.6679 2.6
He 0.8 -1.0 4184.0 0.2051 2.6
Li 0.8 -1.0 4184.0 24.3023 2.6
Be 0.8 -1.0 4184.0 5.5880 2.6
B 0.8 -1.0 4184.0 3.0422 2.6
C 0.8 -1.0 4184.0 1.6686 2.6
N 0.8 -1.0 4184.0 1.1262 2.6
O 0.8 -1.0 4184.0 0.7765 2.6
F 0.8 -1.0 4184.0 0.5483 2.6
Ne 0.8 -1.0 4184.0 0.3957 2.6
Na 0.8 -1.0 4184.0 24.1097 2.6
Mg 0.8 -1.0 4184.0 10.4856 2.6
Al 0.8 -1.0 4184.0 6.8165 2.6
Si 0.8 -1.0 4184.0 5.5288 2.6
P 0.8 -1.0 4184.0 3.6942 2.6
S 0.8 -1.0 4184.0 2.8703 2.6
Cl 0.8 -1.0 4184.0 2.1591 2.6
Ar 0.8 -1.0 4184.0 1.6404 2.6
K 0.8 -1.0 4184.0 43.0625 2.6
Ca 0.8 -1.0 4184.0 25.0432 2.6
Sc 0.8 -1.0 4184.0 21.0837 2.6
Ti 0.8 -1.0 4184.0 16.9434 2.6
V 0.8 -1.0 4184.0 14.4243 2.6
Cr 0.8 -1.0 4184.0 11.6177 2.6
Mn 0.8 -1.0 4184.0 9.8987 2.6
Fe 0.8 -1.0 4184.0 9.2838 2.6
Co 0.8 -1.0 4184.0 8.5517 2.6
Ni 0.8 -1.0 4184.0 7.5722 2.6
Cu 0.8 -1.0 4184.0 6.0311 2.6
Zn 0.8 -1.0 4184.0 5.7496 2.6
Ga 0.8 -1.0 4184.0 7.6167 2.6
Ge 0.8 -1.0 4184.0 5.8429 2.6
As 0.8 -1.0 4184.0 4.4159 2.6
Se 0.8 -1.0 4184.0 3.8884 2.6
Br 0.8 -1.0 4184.0 3.1163 2.6
Kr 0.8 -1.0 4184.0 2.5303 2.6
Rb 0.8 -1.0 4184.0 47.2413 2.6
Sr 0.8 -1.0 4184.0 27.5624 2.6
Y 0.8 -1.0 4184.0 22.6723 2.6
Zr 0.8 -1.0 4184.0 17.9304 2.6
Nb 0.8 -1.0 4184.0 15.7076 2.6
Mo 0.8 -1.0 4184.0 10.7434 2.6
Tc 0.8 -1.0 4184.0 11.9141 2.6
Ru 0.8 -1.0 4184.0 9.6320 2.6
Rh 0.8 -1.0 4184.0 8.5947 2.6
Pd 0.8 -1.0 4184.0 4.7419 2.6
Ag 0.8 -1.0 4184.0 5.4384 2.6
Cd 0.8 -1.0 4184.0 7.3574 2.6
In 0.8 -1.0 4184.0 10.1803 2.6
Sn 0.8 -1.0 4184.0 6.2830 2.6
Sb 0.8 -1.0 4184.0 6.3053 2.6
Te 0.8 -1.0 4184.0 5.4828 2.6
I 0.8 -1.0 4184.0 5.1272 2.6
Xe 0.8 -1.0 4184.0 4.1218 2.6
Cs 0.8 -1.0 4184.0 59.4221 2.6
Ba 0.8 -1.0 4184.0 39.7135 2.6
La 0.8 -1.0 4184.0 31.1188 2.6
Ce 0.8 -1.0 4184.0 29.6369 2.6
Yb 0.8 -1.0 4184.0 21.1311 2.6
Pt 0.8 -1.0 4184.0 6.5201 2.6
Au 0.8 -1.0 4184.0 4.1344 2.6
Hg 0.8 -1.0 4184.0 5.0249 2.6
Pb 0.8 -1.0 4184.0 6.9795 2.6
Bi 0.8 -1.0 4184.0 7.8316 2.6
U 0.8 -1.0 4184.0 20.3013 2.6
c4science · Help