Package: kim-query
kim-queryHelper routines for querying the OpenKIM database hosted athttps://query.openkim.orgUsage examplesLAMMPSkim_initEAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005metal
kim_querya0get_lattice_constant_cubiccrystal=["fcc"]species=["Al"]units=["angstrom"]pythonfromkim_queryimportget_lattice_constant_cubicget_lattice_constant_cubic(["MO_123629422045_005"],["fcc"],["Al"],["angstrom"])curlcurl--data-urlencode'model=["MO_123629422045_005"]'\--data-urlencode'crystal=["fcc"]'\--data-urlencode'species=["Al"]'\--data-urlencode'units=["angstrom"]'\https://query.openkim.org/api/get_lattice_constant_cubicFunctionsNote: For a listing that includes a full parameter list and example usage of
each function, seehttps://openkim.org/doc/usage/kim-query/raw_queryPerform a raw mongo query of the OpenKIM Repositoryget_available_modelsRetrieve the latest versions of all models that
support a given set of atomic speciesget_test_resultRetrieve specific keys from a property instance within
a result generated by a Test-Model pairget_lattice_constant_cubicRetrieve the equilibrium lattice constant of
the conventional unit cell of a cubic crystal comprised of one or more
species at a given temperature and hydrostatic pressureget_lattice_constant_hexagonalRetrieve equilibrium lattice constants of
the conventional unit cell of a hexagonal crystal comprised of one or more
species at a given temperature and hydrostatic pressureget_lattice_constant_2DhexagonalRetrieve equilibrium lattice constant of
the conventional unit cell of a 2D hexagonal crystal comprised of one or more
species at a given temperature and hydrostatic pressureget_cohesive_energy_cubicRetrieve cohesive energy of a cubic crystal
comprised of one or more species at zero temperature and pressureget_cohesive_energy_hexagonalRetrieve cohesive energy of a hexagonal
crystal comprised of one or more species at zero temperature and pressureget_cohesive_energy_2DhexagonalRetrieve cohesive energy of a 2D
hexagonal crystal comprised of one or more species at zero temperature and
pressureget_elastic_constants_isothermal_cubicRetrieve isothermal elastic
constants of a cubic crystal comprised of one or more species at a given
temperature and hydrostatic pressureget_bulk_modulus_isothermal_cubicRetrieve isothermal bulk modulus of a
cubic crystal comprised of one or more species at a given temperature and
hydrostatic pressureget_bulk_modulus_isothermal_hexagonalRetrieve isothermal bulk modulus of
a hexagonal crystal comprised of one or more species at zero temperature and
pressureget_linear_thermal_expansion_coefficient_cubicRetrieve linear
coefficient of thermal expansion of a cubic crystal comprised of one or more
species at a given temperature and hydrostatic pressure, calculated according
to (change-in-length)/(original-length)/(change-in-temperature)get_intrinsic_stacking_fault_relaxed_energy_fccRetrieve relaxed
intrinsic stacking fault (ISF) energy for a face-centered monoatomic cubic
crystal at zero temperature and a specified pressure.  The ISF corresponds to
a fault of the form ABC|BCA.  Relaxation of the atomic coordinates is
performed in the direction perpendicular to the fault planeget_extrinsic_stacking_fault_relaxed_energy_fccRetrieve relaxed
extrinsic stacking fault (ESF) energy for a face-centered monoatomic cubic
crystal at zero temperature and a specified pressure.  The ESF corresponds to
an ABC|BA|BC stacking, which can also be understood as a two-layer twin
nucleus.  Relaxation of the atomic coordinates is performed in the direction
perpendicular to the fault planeget_unstable_stacking_fault_relaxed_energy_fccRetrieve the relaxed
unstable stacking fault energy (USFE) of a face-centered monoatomic cubic
crystal at zero temperature and a specified pressure.  The USFE corresponds to
the energy barrier for rigidly slipping one-half of an infinite crystal
relative to the other along a <112> direction (fcc partial dislocation
direction).  Relaxation of the atomic positions is performed perpendicular to
the fault plane.get_unstable_twinning_fault_relaxed_energy_fccRetrieve the relaxed
unstable twinning fault energy (UTFE) of a face-centered monoatomic cubic
crystal at zero temperature and a specified pressure.  The UTFE corresponds
to the energy barrier for rigidly slipping one part of an infinite crystal on
a {111} plane adjacent to a preexisting intrinsic stacking fault relative to
the other part along a <112> direction (fcc partial dislocation direction).
Relaxation of the atomic coordinates is performed perpendicular to the fault
plane.get_surface_energy_ideal_cubicRetrieve ideal surface energy of a
high-symmetry surface in a cubic crystal comprised of one or more species at
zero temperature and pressure, as computed by the latest current version of
the SurfaceEnergyCubicCrystalBrokenBondFit Test Driver (TD_955413365818).get_surface_energy_relaxed_cubicRetrieve free energy of a cubic relaxed
surface energy of a high-symmetry surface in a cubic crystal comprised of one
or more species at a given temperature and hydrostatic pressure.  This
corresponds to the 'relaxed' surface energy found by performing an energy
minimization.  At zero temperature, this corresponds to the potential energy
rather than the free energy.