| Name | kim-query JSON |
| Version |
4.0.0
JSON |
| download |
| home_page | None |
| Summary | Helper routines for querying the OpenKIM Repository |
| upload_time | 2025-01-26 23:41:46 |
| maintainer | None |
| docs_url | None |
| author | None |
| requires_python | >=3.6 |
| license | None |
| keywords |
kim-query
kim_query
openkim
|
| VCS |
 |
| bugtrack_url |
|
| requirements |
No requirements were recorded.
|
| Travis-CI |
No Travis.
|
| coveralls test coverage |
No coveralls.
|
# kim-query
[](https://pypi.python.org/pypi/kim-query)
[](https://anaconda.org/conda-forge/kim-query)
[](LICENSE.CDDL)
Helper routines for querying the OpenKIM database hosted at https://query.openkim.org
## Usage examples
**LAMMPS**
```bash
kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
kim_query a0 get_lattice_constant_cubic crystal=["fcc"] species=["Al"] units=["angstrom"]
```
**python**
```python
from kim_query import get_lattice_constant_cubic
get_lattice_constant_cubic(["MO_123629422045_005"], ["fcc"], ["Al"], ["angstrom"])
```
**curl**
```bash
curl --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_cubic
```
## Functions
*Note: For a listing that includes a full parameter list and example usage of
each function, see
https://openkim.org/doc/usage/kim-query/*
- **raw\_query** Perform a raw mongo query of the OpenKIM Repository
- **get\_available\_models** Retrieve the latest versions of all models that
support a given set of atomic species
- **get\_test\_result** Retrieve specific keys from a property instance within
a result generated by a Test-Model pair
- **get\_lattice\_constant\_cubic** Retrieve 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 pressure
- **get\_lattice\_constant\_hexagonal** Retrieve equilibrium lattice constants of
the conventional unit cell of a hexagonal crystal comprised of one or more
species at a given temperature and hydrostatic pressure
- **get\_lattice\_constant\_2Dhexagonal** Retrieve 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 pressure
- **get\_cohesive\_energy\_cubic** Retrieve cohesive energy of a cubic crystal
comprised of one or more species at zero temperature and pressure
- **get\_cohesive\_energy\_hexagonal** Retrieve cohesive energy of a hexagonal
crystal comprised of one or more species at zero temperature and pressure
- **get\_cohesive\_energy\_2Dhexagonal** Retrieve cohesive energy of a 2D
hexagonal crystal comprised of one or more species at zero temperature and
pressure
- **get\_elastic\_constants\_isothermal\_cubic** Retrieve isothermal elastic
constants of a cubic crystal comprised of one or more species at a given
temperature and hydrostatic pressure
- **get\_bulk\_modulus\_isothermal\_cubic** Retrieve isothermal bulk modulus of a
cubic crystal comprised of one or more species at a given temperature and
hydrostatic pressure
- **get\_bulk\_modulus\_isothermal\_hexagonal** Retrieve isothermal bulk modulus of
a hexagonal crystal comprised of one or more species at zero temperature and
pressure
- **get\_linear\_thermal\_expansion\_coefficient\_cubic** Retrieve 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\_fcc** Retrieve 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 plane
- **get\_extrinsic\_stacking\_fault\_relaxed\_energy\_fcc** Retrieve 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 plane
- **get\_unstable\_stacking\_fault\_relaxed\_energy\_fcc** Retrieve 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\_fcc** Retrieve 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\_cubic** Retrieve 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\_cubic** Retrieve 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.
Raw data
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