Structure files

Description of the structure files compatible with babel

line 1: is the number of atoms. line 2: title (on output, short description of each column) following line: for each atom, the atom type followed by its Cartesian coordinates. On output, there can be some optional columns given auxiliary properties like the displacement vector ux, uy, uz, the pressure and the Von-Misès equivalent shear stress. a blank line 3 (optional) lines giving the periodicity vectors at(1:3,1) at(1:3,2) at(1:3,3) a blank line 1 (optional) line giving a scaling factor for the atom coordinates and the periodicity vector

Extended cfg format compatible with atomeye program of Ju Li and also with ovito. Auxiliary properties can be defined on output. On input, babel can read cfg structure file containing only one atom type. If atomic masses have been already defined, they may be overridden with the one read in cfg structure file.

Only used for output to write one line per atom. The three first columns are Cartesian coordinates, which can be followed by any auxiliary properties.

Format compatible with SRMP molecular dynamics (NDM90)

This corresponds to the files *.STRUCT_IN and *.STRUCT_OUT read and written by Siesta

Format compatible with SRMP molecular dynamics (NDM90) This corresponds to binary files used to backup atom positions (instruction itesauv=? in NDM)

Format corresponding to files generated by Lammps with dump command using the atom style. (keywords used to be inpLammps and out outLammps in version < 11.1) Lammps requires the first periodicity to be along x direction and the second one to be in the xy plane. If this not the case, there will be a rotation when using Lammps format on output.

Format corresponding to files generated by Lammps with write_data command. Lammps requires the first periodicity to be along x direction and the second one to be in the xy plane. If this not the case, there will be a rotation when using Lammps format on output.

Format corresponding to poscar files used by Vasp. On input, atoms coordinates can be cartesian or reduced. On output, cartesian coordinates are used. The 6th line of the file should contain the atom types.