Properties Data¶
We make use of the data convention, introduced in this page, to organize the information related to properties.
JSON Schemas and Examples¶
We provide below an example of a JSON schema for a material property. The reader is referred to the JSON external documentation 1 2 for the explanation of the primitive types and schema keywords.
Also listed below, is an example of a JSON representation of the total energy, which can validated by the schema. It consists in a scalar numerical value, which is expressed in units of electronVolts (eV).
Data Convention
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 | { "schemaId": "properties-directory-scalar-total-energy", "allOf": [ { "required": [ "name", "units" ], "schemaId": "core-reusable-energy", "allOf": [ { "schemaId": "core-primitive-scalar", "required": [ "value" ], "type": "object", "properties": { "value": { "type": "number" } }, "title": "scalar schema" } ], "properties": { "units": { "anyOf": [ { "enum": [ "kJ/mol", "eV", "J/mol", "hartree", "cm-1", "rydberg", "eV/atom" ] }, { "enum": [ "eV/A^2" ] } ] }, "name": { "type": "string" } }, "title": "energy schema" } ], "properties": { "name": { "enum": [ "total_energy" ] } }, "$schema": "http://json-schema.org/draft-04/schema#", "title": "total energy schema" } |
1 2 3 4 5 | { "units": "eV", "name": "total_energy", "value": -123.43573079 } |
Core Schema Types¶
In addition to the default primitive types for JSON Schemas, we construct additional types used for constructing the representations of properties. A list of available schema types are provided in this page.
List of Schemas¶
In this section, we offer a full list of schemas and examples relevant for properties. The properties relevant for each element in the Periodic Table are also listed separately.