CrysTBox - Sample material


Supported material files and where to get them

The sample material can be defined using two file formats:

Have your own material database

CrysTBox allows you to maintain and access your own material collection. In order to do so, just create a folder and copy your favourite CIF/CELL files into this folder and its subfolders. Then specify location of this folder in CrysTBox Server main menu - select Settings / Default location of CELL/CIF files (see aside).

Please note, that any change of the folder or its contents is only reflected in newly launched tools. To update material list in already running tool, just select Settings / Update materials in pop-up menu in the main menu of the particular running tool.

This feature is available for CrysTBox Server 1.09 and later.

Most favourite materials in two clicks

To provide a quick access to the materials still allowing for a large database, all the tools offer three ways of the sample material selection. The access to a specific CELL/CIF file depends on whether it is located right in the database folder, in its subfolders (no matter how deep) or whether it is stored anywhere else.

Example: Let's suppose we have created a database as depicted aside and set it up in CrysTBox Server via Settings / Default location of CELL/CIF files. Let's see how individual materials can be accessed in the examples below.

1 - Pop-up menu

The most frequently used materials can be listed in the pop-up menu. Corresponding CELL/CIF files need to be stored right in the folder specified in the CrysTBox Server settings.

Example: In our sample database, three files are located in MyFolder directory. As you can see aside, all the three materials are available in the pop-up menu.

2 - Edit field

The pop-up menu can be turned into an edit field allowing to type the material name. CrysTBox then looks for such a material in the database folder and its subfolders. If there is only one file matching the request, it is loaded. If there are more such files, their names are lisetd so that you can pick the right one. The name stated in the edit box may be incomplete or may contain common wildcards.

To switch from the pop-up menu to the edit field, just select Edit filed... entry in the pop-up menu or select proper choice in the main menu Settings / Material set using.... At the same place, you can also turn the edit field back to the pop-up menu.

Example: If we type *Ti* in the edit field, all the files containing "Ti" in their name will be listed (see aside). In this case, the wildcards are required to avoid loading the pre-defined αTi instead (see the note below). To load TiO2-titania.cell, you can just type titania even without wildcards. Since there is only one file containing this string in its name, it is loaded without showing you any list.

Note: Several elements (mainly metals) and two compounds (GaAs and MgO) are pre-defined in CrysTBox, so that they could be loaded regardles of the database content. If you type name of such element or compound, the pre-defined material is loaded instead of searching through the database folder. For example, string Al results in loading the pre-defined Alluminium, while *Al* leads to searching through the database looking for all materials containing "Al" in its name.

3 - File

The last way allows you to load any CELL/CIF file regardless of whether it is placed in the database folder or anywhere else. An open-file dialog can be invoked in the main menu File / Open unit cell or in the pop-up menu selecting the File... entry.