Condensed structure formatΒΆ

An example of the condensed structure JSON format is given below:

{
    'mineral': {
        'type': 'Molybdenite',
        'distance': -1,
        'n_species_type_match': True,
        'simplified': False
    },
    'formula': 'MoS2',
    'spg_symbol': 'P6_3/mmc',
    'crystal_system': 'hexagonal',
    'dimensionality': 2,
    'sites': {
        0: {'element': 'Mo4+',
            'geometry': {
                'distorted': True,
                'type': 'pentagonal pyramidal'
            },
            'nn': [2, 2, 2, 2, 2, 2],
            'nnn': {'edge': [0, 0, 0, 0, 0, 0]},
            'poly_formula': 'S6',
            'sym_labels': (1,)
        },
        2: {'element': 'S2-',
            'geometry': {
                'distorted': False,
                'type': '3-coordinate'
            },
            'nn': [0, 0, 0],
            'nnn': {'corner': [2, 2, 2, ...],
                    'face': [2]},
            'poly_formula': None,
            'sym_labels': (1,)
        }
    },
    'distances': {
        0: {2: [2.42, 2.42, 2.42, ...]},
        2: {0: [2.42, 2.42, 2.42]}
    },
    'angles': {
        0: {0: {'edge': [82.60, 82.60, 82.60, ...]}},
        2: {2: {'corner': [135.20, 82.60, 135.20, ...],
                'face': [80.70, 80.70, 80.70]}}},
    'nnn_distances': {
        0: {0: {'edge': [3.19, 3.19, 3.19, ...]}},
        2: {2: {'face': [3.13],
                'corner': [3.19, 4.47, 3.19, ...]}}},
    'components': {
        0: {'formula':
            'MoS2',
            'sites': [0, 2]
            'dimensionality': 2,
            'molecule_name': None,
            'orientation': (0, 0, 1)
        }
    },
    'component_makeup': [0, 0],
    'vdw_heterostructure_info': {
        'intercalant_formulas': [],
        'num_repetitions': 2,
        'repeating_unit': ['MoS2']
    }
}