CrystalMaker Guide: STRUPLO Files

A data format used by the STRUPLO polyhedral structures program (Fischer, 1985).

STRUPLO was a polyhedral structures program, originally written for large mainframe systems (Fischer 1985). The data format is virtually identical to CrystalMaker's text format, but there are far fewer control cards available. An important difference is the "END" (rather than "ATOM") card. The atom data are slightly different too: rather than including explicit site labels, numbers are instead used.

TITL BaTiO3 Perovskite CELL 3.9998 3.9998 4.0180 90.00 90.00 90.00 SPGR P 4 m m XYZR -0.9 2.1 -0.9 2.1 -0.9 2.1 END Ba 1 0.0000 0.0000 0.0000 Ti 1 0.5000 0.5000 0.4820 O 1 0.5000 0.5000 0.0160 O 2 0.5000 0.0000 0.5150

Warning: CrystalMaker will not generate bonds from a STRUPLO file. You must include a CrystalMaker-style BOND or BMAX card to indicate what kind of bonding you require. (See the next section for details about CrystalMaker's text bonding specifications.)

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