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@class
@module
charge
lattice Add tasks. Recurse into lists of dicts Mar 27, 2019
sites Add tasks. Recurse into lists of dicts Mar 27, 2019
README.md

README.md

The final relaxed structure in a dict format. This dict follows pymatgen's as_dict() protocol and can be deserialized to a pymatgen Structure object using Structure.from_dict.

Example response in JSON

{
    "@class": "Structure",
    "@module": "pymatgen.core.structure",
    "charge": null,
    "lattice": {
        "a": 4.51237418,
        "alpha": 90.0,
        "b": 4.512374178907963,
        "beta": 90.0,
        "c": 5.95989883,
        "gamma": 120.0000000080056,
        "matrix": [
            [
                4.51237418,
                0.0,
                0.0
            ],
            [
                -2.25618709,
                3.90783067,
                0.0
            ],
            [
                0.0,
                0.0,
                5.95989883
            ]
        ],
        "volume": 105.09443753138906
    },
    "sites": [
        {
            "abc": [
                0.26895048,
                0.0,
                0.33333333
            ],
            "label": "Te",
            "properties": {
                "magmom": 0.0
            },
            "species": [
                {
                    "element": "Te",
                    "occu": 1
                }
            ],
            "xyz": [
                1.2136052016506065,
                0.0,
                1.986632923467004
            ]
        },
        {
            "abc": [
                0.0,
                0.26895048,
                0.66666667
            ],
            "label": "Te",
            "properties": {
                "magmom": 0.0
            },
            "species": [
                {
                    "element": "Te",
                    "occu": 1
                }
            ],
            "xyz": [
                -0.6068026008253032,
                1.0510129344552215,
                3.9732659065329963
            ]
        },
        {
            "abc": [
                0.73104952,
                0.73104952,
                0.0
            ],
            "label": "Te",
            "properties": {
                "magmom": 0.0
            },
            "species": [
                {
                    "element": "Te",
                    "occu": 1
                }
            ],
            "xyz": [
                1.649384489174697,
                2.8568177355447784,
                0.0
            ]
        }
    ]
}
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