Demo query of the NRELMatDB SQL database. Simply issues the specified query and prints the resulting rows.
See badparms for more documentation.
Parameters:
-p <string> password -q <string> SQL query string The columns are:
- mident MatDB ID
- wrapid Identifier for this upload
- abspath absolute file path
- relpath relative file path
- icsdnum ICSD id
- magtype mag moment type: hsf=hs-ferro, hsaf=hs-antiferro, nm=non-mag
- magnum mag moment num for hs, ls antiferro
- relaxtype Type of run: std=standard, rc=relax_cellshape, ri=relax_ions
- relaxnum Folder num for rc or ri
- excmsg exception msg from digestVasp.py
- exctrace exception trace from digestVasp.py
- rundate run date
- itertotaltime run time in seconds
- systemname system name
- encut_ev INCAR encut parameter, eV
- ibrion INCAR ibrion parameter
- isif INCAR isif parameter
- numatom num atoms in unit cell
- typenames atom types
- typenums num of each type of atom
- typemasses atom mass for each type
- typepseudos atom pseudopotential name for each type
- typevalences atom valences for each type
- atomnames atom names
- atommasses_amu atom masses
- atompseudos atom pseudopotential names
- atomvalences atom valences in cell
- initialbasismat initial basis matrix, rows are basis vecs
- initialrecipbasismat initial reciprocal basis matrix, rows are basis vecs
- initialcartposmat initial cartesian position matrix
- initialfracposmat initial fractional (direct) position matrix
- finalbasismat final basis matrix, rows are basis vecs
- finalrecipbasismat final reciprocal basis matrix, rows are basis vecs
- finalcartposmat final cartesian position matrix (row per atom, = direct * basis)
- finalfracposmat final fractional (direct) position matrix
- finalvolume_ang3 final cell volume, Angstrom3
- finaldensity_g_cm3 final cell density, g/cm3
- finalforcemat_ev_ang final force matrix, eV/Ang, row per atom
- finalstressmat_kbar final stress matrix, kbar, (3x3)
- finalpressure_kbar final pressure, Kbar
- eigenmat final eigenvalue matrix ([spin][kpoint][band])
- dielectricImag dielectric fcn, imag part: E(ev),x,y,z,xy,yz,zx
- dielectricReal dielectric fcn, real part: E(ev),x,y,z,xy,yz,zx
- dosMat density of states: E(ev),DOS,integDOS
- energynoentrp final total energy without entropy
- energyperatom final total energy without entropy, per atom in cell
- efermi0 fermi energy at 0K
- cbmin conduction band minimum energy
- vbmax valence band maximum energy
- bandgapindirect indirect bandgap
- bandgapdirect direct bandgap
- netcharge net charge
- formula chemical formula
- chemtext chemical formula with spaces
- minenergyid id having min energy for this formula
- enthalpy final enthalpy, eV/atom
- initialspacegroupname initial space group name
- initialspacegroupnum initial space group number
- finalspacegroupname final space group name
- finalspacegroupnum final space group number
- hashstring sha512 sum of vasprun.xml file
- meta_parents parent entries
- meta_firstname First name of the researcher.
- meta_lastname Last name of the researcher.
- meta_publications DOIs of publications
- meta_standards* standards
- meta_keywords keywords
- meta_notes notes
Example queries:
# Find structures with Ge and Na.
# Note that the elements in the formulas are always in alphabetic order,
# so searching for 'Na.*Ge' won't work.
# Below the "~" operator is a regular expression match.
queryMatDb.py -p someSecret -q "select mident, icsdnum, relaxtype, formula, energyperatom, bandgapindirect from model where formula ~ 'Ge.*Na'"
# Search for Ge structures having 0.5 <= bandgapindirect <= 0.7
queryMatDb.py -p someSecret -q "select mident, icsdnum, relaxtype, formula, energyperatom, bandgapindirect from model where formula ~ 'Ge' and bandgapindirect >= 0.5 and bandgapindirect <= 0.7"