Example Calculations
Supported File Format
CIF file format
File extension: .cif (https://en.wikipedia.org/wiki/Crystallographic_Information_File)
Crystallographic Information File (CIF). Example CIF is below:
data_ADH041
###############
## ENTRY ##
###############
_entry.id ADH041
###############
## ATOM_SITE ##
###############
loop_
_atom_site.id
_atom_site.label_atom_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.auth_seq_id
_atom_site.cartn_x
_atom_site.cartn_y
_atom_site.cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.label_entity_id
_atom_site.label_seq_id
1 O5* G A 1 7.231 -2.196 -5.399 1.00 22.25 1 1
2 C5* G A 1 6.950 -3.464 -4.723 1.00 15.86 1 1
3 C4* G A 1 8.299 -4.018 -4.302 1.00 15.20 1 1
...
XYZ file format
File extension: .xyz (https://en.wikipedia.org/wiki/XYZ_file_format)
<number of atoms>
comment line
<element 1> <X> <Y> <Z>
<element 2> <X> <Y> <Z>
<element 3> <X> <Y> <Z>
...
Output of computational chemistry programs
File extension: .out and .log