BMCOS filename notations

The database is grouped in folders, each folder corresponding to a single polymorph encoded in the folder name as system_polymorph, where 'system' is the name of the material and 'polymorph' is the polymorph label, e.g. 'cryst-b' for beta-polymorph, 'cryst-aH' for high-symmetry/temperature alpha-polymorph, 'cryst-x' for purely computational polymorph, 'cryst' is the main polymorph, 'cryst-MA' for medium-accuracy geometry (EDIFFG=1E-4), and so forth. Each folder contains the following files:

• main.dat core data such as name of the molecule and PubChem CID
• molec.xyz molecular geometry, topology, and formal atomic types based on nearest neighbors
• polymorph.xyz crystal geometry, number of molecules in unit cell, space group and its orbits if there are symmetry-inequivalent molecules
• polymorph_method.xyz geometry optimized/obtained by 'method' in XYZ-format (see method notations, 'exp' means experimental data)
• polymorph_method.cif CIF-version of geometry for visualization only (less complete that XYZ-file)
• polymorph_method.out single point calculation of energy with fine k-grid
• polymorph_method_sp.out single point calculation of energy with the same k-grid as in geometry optimization
• polymorph_method_freq.out calculation of vibrational modes at Gamma-point (due to large size these files are available per request)
• polymorph_method_freq.txt brief analysis of the above file
• polymorph_method_vs.pdf volume scan and equation of state parameters in graphical format
• polymorph_method_vs.txt volume scan and equation of state parameters in text format
• molec_method.xyz geometry of an isolated molecule optimized by 'method' in XYZ-format
• molec_method.out single point calculation of total energy of an isolated molecule
• molec_method_esp.out atomic charges (ESP, CM5, Hirshfeld)
• V1vsT.txt thermal expansion data
• V1vsT.pdf thermal expansion plot