QCSchema JSON

Specification

Note

Reference

JSON files are identified by the extension qcjson or json and parsed following the qcschema_molecule or qcschema_input format. The molecule entry from a qcschema_input will be extracted, but there is no guarantee that the input information will be used by the program.

Example

Caffeine molecule in qcschema_molecule format.

{
  "schema_version": 2,
  "schema_name": "qcschema_molecule",
  "provenance": {
    "creator": "mctc-lib",
    "version": "0.2.3",
    "routine": "mctc_io_write_qcschema::write_qcschema"
  },
  "symbols": [
    "C", "N", "C", "N", "C", "C", "C", "O", "N", "C", "O", "N",
    "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H"
  ],
  "geometry": [
     2.0280536328008760E+00, 9.2407587256767454E-02,-1.4305223630546618E-01,
     4.7502035191684326E+00, 2.3810543955731494E-02,-1.4324120887654343E-01,
     6.3343605825088858E+00, 2.0709504064354083E+00,-1.4229634602115726E-01,
     8.7286430580574415E+00, 1.3800666865770403E+00,-1.4267429116331171E-01,
     8.6532430021976250E+00,-1.1931728137816557E+00,-1.4229634602115726E-01,
     6.2385514889727283E+00,-2.0836115686975827E+00,-1.4210737345008001E-01,
     5.6327054260991156E+00,-4.6995588701197342E+00,-1.3946175745499875E-01,
     3.4493163398727531E+00,-5.4809604515240968E+00,-1.4324120887654343E-01,
     7.7750874644017181E+00,-6.2442206661050452E+00,-1.3114696432760045E-01,
     1.0302217657417570E+01,-5.3974345751079591E+00,-1.3681614145991747E-01,
     1.2074024483837716E+01,-6.9158291837135346E+00,-1.3662716888884024E-01,
     1.0700382864677302E+01,-2.7907469296685923E+00,-1.4154045573684831E-01,
     1.3246032369658721E+01,-1.7697281281382971E+00,-1.4210737345008001E-01,
     7.4088586216540389E+00,-8.9590006222005893E+00,-1.1640710378357619E-01,
     1.3870586717068980E+00, 2.0558326007492296E+00,-1.4172942830792554E-01,
     1.3462405963542154E+00,-8.6360464982295970E-01, 1.5560001502499454E+00,
     1.3462405963542154E+00,-8.6133697897003281E-01,-1.8434274308584184E+00,
     5.6559490523416152E+00, 4.0016831651315083E+00,-1.4135148316577109E-01,
     1.4674287061860456E+01,-3.2622334945062916E+00,-1.4343018144762065E-01,
     1.3508893216027154E+01,-6.0811373372653921E-01, 1.5490081651200875E+00,
     1.3507759380600691E+01,-6.0622400801576681E-01,-1.8320890765937843E+00,
     5.4140641613627567E+00,-9.4924701903516215E+00,-1.1017100893802745E-01,
     8.3191394965330758E+00,-9.7494728870166600E+00, 1.5654487788038070E+00,
     8.3151710725404531E+00,-9.7685591166954602E+00,-1.7910820286700244E+00
  ],
  "molecular_charge": 0,
  "connectivity": [
    [ 0, 1, 1],
    [ 1, 2, 4],
    [ 2, 3, 4],
    [ 3, 4, 4],
    [ 1, 5, 1],
    [ 4, 5, 4],
    [ 5, 6, 1],
    [ 6, 7, 2],
    [ 6, 8, 1],
    [ 8, 9, 1],
    [ 9,10, 2],
    [ 4,11, 1],
    [ 9,11, 1],
    [11,12, 1],
    [ 8,13, 1],
    [ 0,14, 1],
    [ 0,15, 1],
    [ 0,16, 1],
    [ 2,17, 1],
    [12,18, 1],
    [12,19, 1],
    [12,20, 1],
    [13,21, 1],
    [13,22, 1],
    [13,23, 1]
  ]
}

Extensions

The reader supports the following extensions:

  • Periodic boundary conditions are specified by providing the lattice vectors in Bohr as extras to the molecule in periodic.lattice as flattened array.
"extras": {
  "periodic": {
    "lattice": [
       5.5900366437622173, 0.0000000000000000, 0.0000000000000000,
       0.0000000000000000, 8.6808915904526547, 0.0000000000000000,
       0.0000000000000000, 0.0000000000000000, 8.6808915904526547
    ]
  }
}

Missing features

The schema is not verified on completeness and not all data is stored in the final structure type.

Note

Feel free to contribute support for missing features or bring missing features to our attention by opening an issue.