Examples

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Examples

API query examples with the MPRester client.

Summary Queries
Structure data for silicon (mp-149)
from mp_api.client import MPRester
​
with MPRester("your_api_key_here") as mpr:
​
    docs = mpr.summary.search(material_ids=["mp-149"], fields=["structure"])
    structure = docs[0].structure
    
    # -- Shortcut for a single Materials Project ID:
    structure = mpr.get_structure_by_material_id("mp-149")
Find all Materials Project IDs for entries with dielectric data
from mp_api.client import MPRester
from emmet.core.summary import HasProps
​
with MPRester("your_api_key_here") as mpr: 
​
    docs = mpr.summary.search(has_props = [HasProps.dielectric], fields=["material_id"])
    mpids = [doc.material_id for doc in docs]
Calculation (task) IDs and types for silicon (mp-149)
from mp_api.client import MPRester
​
with MPRester("your_api_key_here") as mpr: 
​
    docs = mpr.materials.search(material_ids=["mp-149"], fields=["calc_types"])
    task_ids = docs[0].calc_types.keys()
    task_types = docs[0].calc_types.values()
    
    # -- Shortcut for a single Materials Project ID:
    task_ids = mpr.get_task_ids_associated_with_material_id("mp-149")
Band gaps for all materials containing only Si and O
from mp_api.client import MPRester
​
with MPRester("your_api_key_here") as mpr:
    docs = mpr.summary.search(chemsys="Si-O", 
                              fields=["material_id", "band_gap"])
    mpid_bgap_dict = {doc.material_id: doc.band_gap for doc in docs}
Chemical formulas for all materials containing at least Si and O
from mp_api.client import MPRester
​
with MPRester("your_api_key_here") as mpr:
    docs = mpr.summary.search(elements=["Si", "O"], 
                              fields=["material_id", "band_gap"])
    mpid_formula_dict = {doc.material_id: doc.pretty_formula for doc in docs}
Stable materials (on the hull) with large band gaps (>3eV)
from mp_api.client import MPRester
​
with MPRester("your_api_key_here") as mpr:
    docs = mpr.summary.search(band_gap=(3,None),
                              is_stable=True, 
                              fields=["material_id"])
    stable_mpids = [doc.material_id for doc in docs]
    
    ## -- Alternative directly using energy above hull:
    docs = mpr.summary.search(band_gap=(3,None),
                              energy_above_hull=(0,0),
                              fields=["material_id"])
    stable_mpids = [doc.material_id for doc in docs]
Electronic Structure
Band structures for silicon (mp-149)
from mp_api.client import MPRester
from emmet.core.electronic_structure import BSPathType
​
with MPRester("your_api_key_here") as mpr:
    # -- line-mode, Setyawan-Curtarolo (default):
    bs_sc = mpr.get_bandstructure_by_material_id("mp-149")
    
    # -- line-mode, Hinuma et al.:
    bs_hin = mpr.get_bandstructure_by_material_id("mp-149", path_type=BSPathType.hinuma)
​
    # -- line-mode, Latimer-Munro:
    bs_hin = mpr.get_bandstructure_by_material_id("mp-149", path_type=BSPathType.latimer_munro)
    
    # -- uniform:
    bs_uniform = mpr.get_bandstructure_by_material_id("mp-149", line_mode=False)                            
Density of states for silicon (mp-149)
from mp_api.client import MPRester
​
with MPRester("your_api_key_here") as mpr:
    dos = mpr.get_dos_by_material_id("mp-149")
Phonons
Band structure for silicon (mp-149)
from mp_api.client import MPRester
​
with MPRester("your_api_key_here") as mpr:
    ph_bs = mpr.get_phonon_bandstructure_by_material_id("mp-149")
Density of states for silicon (mp-149)
from mp_api.client import MPRester
from emmet.core.electronic_structure import BSPathType
​
with MPRester("your_api_key_here") as mpr:
    ph_dos = mpr.get_phonon_dos_by_material_id("mp-149")
XAS
XAS for TiO2 element O K edge: 
from mp_api.client import MPRester
from emmet.core.xas import Edge, XASDoc, Type
​
with MPRester("your_api_key_here") as mpr:
    xas = mpr.xas.search_xas_docs(formula = "TiO2", 
                                  absorbing_element = 'Ti', 
                                  edge = Edge.K)
​
Charge Density
Charge density for silicon (mp-149)
from mp_api.client import MPRester
​
with MPRester("your_api_key_here") as mpr:
    chgcar = mpr.get_charge_density_from_material_id("mp-149")

Querying Data

Advanced Usage

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Summary Queries

Structure data for silicon (mp-149)

Find all Materials Project IDs for entries with dielectric data

Calculation (task) IDs and types for silicon (mp-149)

Band gaps for all materials containing only Si and O

Chemical formulas for all materials containing at least Si and O

Stable materials (on the hull) with large band gaps (>3eV)

Electronic Structure

Band structures for silicon (mp-149)

Density of states for silicon (mp-149)

Phonons

Band structure for silicon (mp-149)

Density of states for silicon (mp-149)

XAS

XAS for TiO2 element O K edge:

Charge Density

Charge density for silicon (mp-149)