![]() ![]() VASP: The Vienna Ab initio Simulation Package, developed by Jürgen Hafner, Georg Kresse, Doris Vogtenhuber & Martijn Marsman, is mainly an ab-initio calculation software, accepting its structure input data in P1.Even though it has no direct support for magnetic space groups / magnetic moments, nevertheless they can be represented by assigning vectors to atomic sites. VESTA: Developed by Koichi Momma, VESTA is a highly advanced, yet simple to use 3D visualization program for structural data.Although one can store all magnetic related information to a mCIF file, its -for the moment- incompatibility with most of the crystallographic software makes it difficult to import the magnetic data contained within. To discern this extended CIF file, they also relabeled the existing tags like "_magnetic_cell_length_a", "_magnetic_space_group_symop_operation_xyz" and thus the mCIF format came into being. Campbell started supporting magnetic space groups and magnetic moment information, Stokes and Campbell extended the CIF dictionaries by adding magnetic related tags such as "_magnetic_space_group_BNS_number", "_magnetic_space_group_symop_operation_timereversal", "_magnetic_atom_site_moment_crystalaxis_mx", etc. mCIF: As the ISOCIF program, developed by Harold T. ![]() Although it has many supported tags for defining additional structural information, unfortunately a consensus on the representation of magnetic information hasn't been reached yet. CIF: The Crystallographic Information File format is developed by the International Union of Crystallography and is a widely used, standard-assumed file format.As of the moment, the occupational and magnetic information are not supported. It contains the space-group, lattice and sites information (for the asymmetric unit shell) assumed to be given in standard setting (one can use our SETSTRU tool to convert to other settings). BCS: The Bilbao Crystallographic Server (BCS) file format is the standard format used throughout the server's tools.The Structure Data Converter & Editor program accepts input data in one of the following file formats: Structure Data Converter & Editor program uses the BNS notation ("#.#" format - the first index being the corresponding Federov space group index the second being the overall index, i.e. For the magnetic space groups, depending on the notation ( BNS or OG) it can consist of two numbers (in the case of BNS) or three numbers (OG). For the crystallographic space groups, this index is a number in the range of. To list the symmetry operators of the magnetic space groups, the MGENPOS tool can be used.Ī space group is identified by its unique sequential number. Depending on the procedure of introducing the time-reversal to the source Federov space group, a magnetic space group can belong to one of the 4 types. In order to achieve this, the time-reversal operator (-1'|0,0,0) is implemented into the 230 non-magnetic space groups (also known as crystallographic or Federov space groups) to produce a set of 1651 magnetic space groups (also known as Shubnikov space groups). Since the above mentioned space groups only act on the atomic positions, they do not have the necessary means to handle magnetic information. Each of the space groups is uniquely identified with respect to the symmetry operations it contains and the list of these operators can be accessed using the GENPOS tool. This way, by specifying the symmetry information, only the information on the atomic sites in the asymmetric unit is sufficient.įor a 3-dimensional crystal system, there exist a total of 230 different sets of symmetry operations, named as space groups. If the structure contains some kind of symmetry, then it can be further represented by including the symmetry information through the corresponding space group which summarizes the symmetry operations that are compatible with the structure (i.e., those that leave the structure unchanged). The Structure Data Converter & Editor program is written to quickly convert or manipulate structure data submitted in various different file formats, as well as constructing one from scratch.Ī structure is basically defined by the lattice parameters of its unit cells along with the information on the atomic sites such as the atomic species, positions and occupancies. Structure Data Converter & Editor Help Page Background Information Structure Convert / Edit Bilbao Crystallographic Server ![]()
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