BMCOS dataname notations (alphabetical order)

To minimize use of special symbols we denote Ao=Å, deg=degree (angle), iX=X^(-1), X/mol=X per molecule, dX=deviation of X in % except for angles.

• [a,b,c,alpha,beta,gamma] (Ao,deg) unit cell parameters
• [dr,phi,dev] (mAo,deg,mAo) displacement, deflection, and RMS deviation of single-molecule geometry without hydrogens (molecules are superimposed individually by MolMod/Superimpose, the result is RMS-averaged over all symmetry-unique molecules)
• al=alpha (ppm/K) thermal expansion coefficient
• conf conformation or configuration
• dbet (deg) absolute deviation of monoclinic angle
• dHOMO,dLUMO (eV) energy gap between HOMO/LUMO and next HOMO/LUMO
• dlen (%) deviation of length of translation vectors (three-dimensional vector)
• dSh (%) deviation of shape of unit cell, the same as dTv but with volume rescaled to unity
• dTv (%) RMS deviation of translation vectors (Frobenius norm of the unit cell matrix divided by square root of the number of translation vectors) divided by cubic root of the unit cell volume (the compared unit cell is rotated to minimize this RMS deviation, the code is BasicTools/SuperimposeM)
• Eb (eV/mol) binding energy
• el list of chemical elements
• EM,EM1 (GPa) elastic matrix (elasticity tensor in Voigt notation) and its lowest eigenvalue
• freq1 (meV) lowest vibrational frequency
• gap (eV) HOMO-LUMO gap
• id=sys BMCOS system identifier, usually a common name of a molecule
• K,GR,GV (GPa) bulk and shear moduli calculated from EM by MolMod/exam_vas/PrintFreq [Sewell03]
• K0,K0' (GPa,1) bulk modulus and its derivative calculated by Murnaghan equation of state fit, the code is MolMod/EOSfit
• mult=m number of primitive cells in Bravais unit cell
• na number of atoms in unit cell
• na1,nas,nu=Z number of atoms in the smallest repeating unit, list of number of atoms in molecules from this unit, and number of such units
• name IUPAC-consistent chemical name of a molecule
• nb number of electronic bands (NBANDS)
• nd number of data points
• ng number of elements in SG
• nkp number of k-points
• nm number of molecules in unit cell (usually Bravais unit cell)
• no number of symmetry-unique molecules, i.e. number of orbits in orbs
• nopt number of geometry relaxation iterations
• nscf number of SCF iterations
• nstab=ns number of elements in point symmetry group (stabilizer) of molecules in crystal
• orbs symmetry-generated orbits of molecules in unit cell as list of lists of molecule indexes
• PG point group
• pubchem PubChem identifier
• SG symmetry group or space group if combined with PG
• T (K) temperature
• td (days) wall-clock computing time in days
• Up2=|G|,maxG (meV/Ao) RMS norm and maximum absolute force on atoms
• V (Ao^3) unit cell volume
• V0 (Ao^3) volume per atom extrapolated to 0K
• V1 (Ao^3) volume per atom