CrystalMaker Guide: Element Data Files

CrystalMaker's Element data files allow you to store sets of element radii & colours - for use with different kinds of crystal & molecular structures.

CrystalMaker Element Data Files

You can import atom radius/colour information from a text file by clicking the Import button in the Elements dialog (Edit > Elements). Text files use a similar format to CrystalMaker's structural text files. Lines can be no longer than 80 characters, and must be terminated by a "hard return". Notes are preceded by a four-character "NOTE" control card; the element data are preceded by the four-character "ELMT"card, e.g.,

NOTE Default element radii for CrystalMaker. Using the Shannon & Prewitt "Crystal" radii. You may need to edit these data if you wish to plot covalent or ionic crystals. ELMT Al 0.53 0.09751 0.67741 1.00000 As 0.72 0.28579 0.16544 0.31698

The text file can also contain comments-these lines should begin with "!" or "//" characters.

You can save a current Element data set as a text file using the Export button in the Elements dialog. You are prompted for the name and location of a file.

Saving Default Radii for Future Use

CrystalMaker is supplied with a number of different element radii tables, containing Shannon & Prewitt "Crystal Radii", the default Cambridge Structures Database (CSD) organometallic radii, atomic radii, and covalent radii. When you first use CrystalMaker, the Shannon & Prewitt "Crystal Radii" are used by default. However, if you commonly work with covalent crystals (e.g., organic molecules), you may wish to import the CSD default radii, or one of the covalent radii files, and make this default: use the Import button to import the text file into the Elements dialog, then click the Apply button. To ensure that these radii are used the next time you launch CrystalMaker, you should next select the File >Preferences command, and save your current preferences.

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