quasi-harmonic-properties.json 937 Bytes
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{
  "type": "nomad_meta_info_1_0",
  "description": "quasi harmonic meta info, not specific to any code",
  "dependencies": [ {
      "relativePath": "common.nomadmetainfo.json"
    }],
  "metaInfos": [ {
      "description": "Holds the quasi harmonic free energy per atom",
      "dtypeStr": "f",
      "name": "x_qhp_quasi_harmonic_free_energy",
      "shape": [
        "number_of_thermodynamical_property_values"
    ],
      "superNames": [
        "section_thermodycamical_properties"
      ],
      "units": "J"
    },
    {
      "description": "Holds the bulk modulus that is calculated from the helmolz free energy calculated from the quasi harmonic approximation",
      "dtypeStr": "f",
      "name": "x_qhp_quasi_harmonic_bulk_modulus",
      "shape": [
        "number_of_thermodynamical_property_values"
    ],
      "superNames": [
        "section_thermodycamical_properties"
      ],
      "units": "J*m**-3"
    }
]
}