Chemical JSON (CJSON)

Them Chemical JSON format is a adaptiation of the JSON file format to encode chemical information developed and mantained by the OpenChemistry project on the repository. The format is designed to be human readable and easy to parse by computers. The format is designed to be extensible, allowing for the addition of new properties and features without breaking existing code.

The JSON format is a general container, and the work done in Chemical JSON was primarily aimed at developing a standard on top of the JSON (and BSON) format for chemical data. It was developed primarily to serve the needs of the Avogadro 2 application, but also to facilitate efficient storage in MongoDB (in the form of BSON), and to exchange data using JSON-RPC 2.0 and RESTful APIs. It has since been used in web applications, and with 3DMol.js.

Below is a simplified example of a cjson file representing a crystal structure of Rutile:

{
"chemical json": 0,
"name": "TiO2 rutile",
"formula": "Ti 2 O 4",
"unit cell": {
   "a": 2.95812,
   "b": 4.59373,
   "c": 4.59373,
   "alpha": 90.0,
   "beta":  90.0,
   "gamma": 90.0
},
"atoms": {
   "elements": {
      "number": [ 22, 22, 8, 8, 8, 8 ]
   },
   "coords": {
      "3d fractional": [ 0.00000, 0.00000, 0.00000,
                         0.50000, 0.50000, 0.50000,
                         0.00000, 0.30530, 0.30530,
                         0.00000, 0.69470, 0.69470,
                         0.50000, 0.19470, 0.80530,
                         0.50000, 0.80530, 0.19470 ]
   }
}
}