#CIF FILE READER PROGRAM MANUAL#
#CIF FILE READER PROGRAM CODE#

I am multiplying the unitcell with VESTA 'manually' because OpenBabel cannot do it for me.

#CIF FILE READER PROGRAM CODE#

I am using OpenBabel because it can read CIF files and store positions and cell information as a variable in my code (C++).ĭ. I am using OpenBabel programmatically, not the command line. VESTA seems to erase symmetry information after manipulating the cell and exporting the CIF file.Ĭ. In principle I don't want to retain symmetry information although it may be useful in the future. I am not using XYZ because the file itself doesn't retain cell information.Ĭ. I am using (importing and exporting to CIF) only because it retains cell informationī. I need to create a supercell (may need an even larger supercell n x n x n) to plugin in an electronic structure code for periodic systems (that doesn't use k-points).Ī. '2) to replicate this parallelepiped by translation in one/in multiple directions,' The application is number 2 in your list. Starting from yesterday's file 9000071.cif, and opting for an increase to a 2 x 2 x 2 super cell, the new set of data may be exported either as.

#CIF FILE READER PROGRAM MANUAL#

cif file» in question e.g., with CCDC's Mercury, and use its option calculate -> packing slicing and use one of the four options to define the inclusion of the atoms, followed by either a) one of the presets (like a 2 x 2 x 2 supercell), or a manual dial along a, b, and c to increase the representation. In case this assumption is correct and indeed meets your needs, I would read the «good. And that these manipulations should retain the information of the unit cell (the lattice vectors, etc.). cif to access the unit cell as such, subsequently 2) to replicate this parallelepiped by translation in one/in multiple directions, and 3) to use these additional atom coordinates of this slab/super cell built elsewhere. It seems possible your aim is 1) to use a the.

I'm not sure if I understood well enough your aim to double the cell and thus come back to you here. Depending on the question addressed to the database, the search masks by COD and by Volodymyr Vreshch on crystallography.io partially overlap and complement each other. You may find at least one similar model of tetragonal space group symmetry in the COD (e.g., entry 9000071) without doubled c axis, too. Obviously, it is not good to describe all structures in P1, either.

Crystallographers however are grateful to know about the outcome of such experiments in advance, and to subsequently check multiple different crystallographic models accordingly (e.g., Hamilton R-factor ratio test). On occasion (conditions of crystal growth, experimental setup, etc.), deviations from high(er) symmetry do not express strongly enough to be recognized recording the diffraction data/refining crystallographic model alone, maybe especially in today's age of automated routine crystallography. 90 degrees).Įxperimental evidence (e.g., a Kurtz-Perry SHG test in contrast to a previously assigned space group symmetry) may justify to lower the space group symmetry. 90 degrees) on one hand, and indicate the lowest of 230 space group symmetries possible, P1 (monoclinic primitive, a. OpenBabel possibly wonders why you submit a tetragonal unit cell ( a. _chemical_name_common 'Vanadium dioxide - HT'

Cif file reader program