- #Bulk Material In Materials Studio Full Explicit Formula#
- #Bulk Material In Materials Studio Manual For The#
Bulk Material In Materials Studio Full Explicit Formula
Energy Calculated vasp energy for structure energy_per_atom Calculated vasp energy normalized to per atom in the unit cell volume Final relaxed volume of the material density Final relaxed density of the material nsites Number of sites in the unit cell elements A array of the elements in the material nelements The number of elements in the material spacegroup An associative array containing basic space group information. (Fe2O3), or a chemical system ("-" separated list of elemments, e.g., Li-Fe-O).Specifying a formula or chemical system will return information for all materials with that formula or in that chemical system respectively.Note that a chemical system includes all sub-systems, i.e., the Li-Fe-O chemical system will include all Li, Fe, O, FexOy, LixOy, LixFey, LixFeyOz compounds.A property may be specified to request a specific subset of information.If no property is specified, a set of typically useful properties is returned.The materials id is always returned as part of the response.Currently supported properties and their definitions are as follows: Basic properties ¶ pretty_formula A nice formula where the element amounts are normalized unit_cell_formula The full explicit formula for the unit cell icsd_ids List of Inorganic Crystal Structure Database (ICSD) ids for structures that have been deemed to be structurally similar to this material based on pymatgen's StructureMatcher algorithm, if any. ].The identifier can be a Materials Project material id (e.g., mp-1234), a formula, e.g. A x-api-key header, e.g., . API keys ¶To access the Materials API, you will need your API key, except for certain free queries that do not require a key.You can obtain your API key by logging into the Materials Project website, and going to your dashboard.Your API key and a button to regenerate the key is provided at the top of the page.Note that the API key effectively allows access to Materials Project data via your account.You should therefore make all efforts to keep it secret and under no circumstances should you share your API key with anyone.You will be held responsible for any violations conducted using your API key.Should anyone else require access to the MAPI, they should register for an account on the Materials Project and generate their own API keys.All MP https requests must supply API key as: Authentication ¶ SSL Encryption ♪ll requests to the Materials API must be done over HTTPS.Non-secure http requests are not allowed and will result in a HTTP 403 (Forbidden) response.
Bulk Material In Materials Studio Manual For The
Please see Phase Diagram Manual for the interpretation of this quantity. Thermodynamic properties ¶ formation_energy_per_atom Calculated formation energy from the elements normalized to per atom in the unit cell e_above_hull Calculated energy above convex hull for structure. Cif A string containing the structure in the CIF format. Structure An alias for final_structure. Final_structure The final relaxed structure in the pymatgen json representation (see later section).
Piezo Piezoelectric properties. Consult our hierarchical documentation for the particular names of sub-keys. Poisson ratio and bulk (K) and shear (G) moduli. Contains the full elastic tensor as well as derived properties, e.g.
Contains a tensor (one each for total and electronic contribution) and derived properties, e.g. Diel Dielectric properties. Again, consult our repository for the names of sub-keys.
ComputedEntries are the basic unit for many structural and thermodynamic analyses in the pymatgen code base. \Gamma to Z - in the Brillouin zone) in the pymatgen json representation bandstructure_uniform The calculated uniform band structure in the pymatgen json representation Others ¶ entry This is a special property that returns a pymatgen ComputedEntry in the json representation. Electronic structure ¶ band_gap The calculated band gap dos The calculated density of states in the pymatgen json representation bandstructure The calculated "line mode" band structure (along selected symmetry lines - aka "branches", e.g. Is_compatible Whether this calculation is considered compatible under the GGA/GGA+U mixing scheme. Calculation parameters ¶ is_hubbard A boolean indicating whether the structure was calculated using the Hubbard U extension to DFT hubbards An array of Hubbard U values, where applicable.
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