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cenwanglai: ½ð±Ò+2, лл»Ø¸´~ 2013-09-30 14:32:38
vestaÖ§³ÖµÄÊäÈë¸ñʽ£º
VESTA format (*.vesta)
VICS format (*.vcs)
American Mineralogist Crystal Structure Database (*.amc)
asse (*.asse)
Chem3D
CIF (Crystallographic Information File)
CrystalMaker text file (*.cmt)
CSSR (Crystal Structure Search and Retrieval)
CSD/FDAT
DL_POLY CONFIG
FEFF input file (feff.inp)
FHI-AIMS input file (*.in)
GEOMETRY.OUT output by the Elk FP-LAPW Code
GSAS format (*.EXP)
ICSD (Inorganic Crystal Structure Database)
ICSD-CRYSTIN
MDL Molfile
MINCRYST (Crystallographic Database for Minerals)
MOLDA
PDB (Protein Data Bank)
Input files of RIETAN-FP (*.ins)
Output files of RIETAN-FP (*.lst)
Input file of SHELXL (*.ins, *.res)
Output files of STRUCTURE TIDY (*.sto)
Structure data files output by USPEX.
WIEN2k (*.struct)
XMol XYZ (*.xyz)
F01 for SCAT and C04D for contrd
MXDORTO/MXDTRICL FILE06.DAT, FILE07.DAT
XTL file (*.xtl)
http://blog.sciencenet.cn/u/pfliu89
2Â¥2013-09-30 11:49:57
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franch: ½ð±Ò+2, лл»ØÌû½»Á÷ 2013-09-30 19:13:03
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2Â¥: Originally posted by ÂþÌìÆ®Ñ© at 2013-09-30 11:49:57
vestaÖ§³ÖµÄÊäÈë¸ñʽ£º
VESTA format (*.vesta)
VICS format (*.vcs)
American Mineralogist Crystal Structure Database (*.amc)
asse (*.asse)
Chem3D
CIF (Crystallographic Information File)
CrystalMa ...

Volumetric data£º

PRIMA binary format (*.pri; *.prim)
MEED/PRIMA text data (*.den)
Energy Band (*.eb)
General volumetric-data (text format) (*.?ed)
Periodic volumetric-data (text format) (*.grd)
General volumetric-data (binary format) (*.ggrid)
Periodic volumetric-data (binary format) (*.pgrid)
Compressed volumetric-data format (*.m3d)
SCAT volumetric-data files (*.sca, *.scat)
WIEN2k (*.rho) obtained with wien2venus.py
WinGX 3D Fourier (*.fou)
X-PLOR/CNX (*.xplor)
http://blog.sciencenet.cn/u/pfliu89
3Â¥2013-09-30 15:21:47
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franch: ½ð±Ò+2, лл»ØÌû½»Á÷ 2013-09-30 19:13:09
ÒýÓûØÌû:
2Â¥: Originally posted by ÂþÌìÆ®Ñ© at 2013-09-30 11:49:57
vestaÖ§³ÖµÄÊäÈë¸ñʽ£º
VESTA format (*.vesta)
VICS format (*.vcs)
American Mineralogist Crystal Structure Database (*.amc)
asse (*.asse)
Chem3D
CIF (Crystallographic Information File)
CrystalMa ...

Structure & volumetric data£º

CASTEP (*.cell, *.charg_frm)
GAMESS input and 3D surface data files output by MacMolPlt
Gaussian Cube format
VASP
XCrySDen XSF format

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http://blog.sciencenet.cn/u/pfliu89
4Â¥2013-09-30 15:23:17
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