Database of Published Interatomic Potential Parametersrequired in various computational packages likeGULP   MARVIN   PARAPOCS   METADISE   DL_POLY   ...   Click on one of the elements of interest. For example,  if you wanted to model LaFeO3 you could click on La (or either Fe or O) then look at the sets of ions and find the sets that contain La3+, Fe3+ and O2-. Select the publication to see the parameters in a  GULP  library format. If available, the parameters given should be consistent. |
He | |||||||||||||||||
Be | B | C | N | O | F | Ne | |||||||||||
Mg | Al | Si | P | S | Cl | Ar | |||||||||||
Ca | Sc | Ti | V | Cr | Mn | Fe | Co | Ni | Cu | Zn | Ga | Ge | As | Se | Br | Kr | |
Sr | Y | Zr | Nb | Mo | Tc | Ru | Rh | Pd | Ag | Cd | In | Sn | Sb | Te | I | Xe | |
Ba | La | Hf | Ta | W | Re | Os | Ir | Pt | Au | Hg | Tl | Pb | Bi | Po | At | Rn | |
Fr | Ra | Ac |
Ce | Pr | Nd | Pm | Sm | Eu | Gd | Tb | Dy | Ho | Er | Tm | Yb | Lu |
Pa | U | Np | Pu | Am | Cm | Bk | Cf | Es | Fm | Md | No | Lr |