{
    "workflow": {
        "task": "singlepoint",
        "functional": "ki",
        "base_functional": "lda",
        "method": "dscf",
        "init_orbitals": "mlwfs",
        "calculate_alpha": false,
        "alpha_guess": 0.122,
        "spin_polarized": true,
        "pseudo_library": "PseudoDojo/0.4/LDA/SR/standard/upf"
    },
    "atoms": {
        "cell_parameters": {
            "periodic": true,
            "units": "angstrom",
            "vectors": [
                [3.4335, 1.9823321493, 6.6023333333],
                [-3.4335, 1.9823321493, 6.6023333333],
                [0.0, -3.9646642985, 6.6023333333]
            ]
        },
        "atomic_positions": {
            "units": "crystal",
            "positions": [
                ["Cr", 0.3336766667, 0.3336766667, -0.6663233333],
                ["Cr", 0.6663233333, 0.6663233333, -0.3336766667],
                ["I", 0.5699400001, 0.92223, -0.72907],
                ["I", 0.92223, 0.27093, -0.4300599999],
                ["I", 0.27093, 0.5699400001, -0.07777],
                ["I", 0.4300599999, 0.07777, -0.27093],
                ["I", 1.07777, -0.27093, -0.5699400001],
                ["I", 0.72907, -0.5699400001, 0.07777]
            ]
        }
    },
    "kpoints": {
        "grid": [2, 2, 2],
        "path": "GLFG",
        "density": 30
    },
    "calculator_parameters": {
        "ecutwfc": 30.0,
        "tot_magnetization": 6,
        "pw": {
            "system": {
                "nbnd": 42
            }
        },
        "kcp": {
            "nr1b": 24,
            "nr2b": 24,
            "nr3b": 24
        },
        "w90": {
            "up": {
                "projections": [
                    [{ "site": "Cr", "ang_mtm": "l=0" }],
                    [{ "site": "Cr", "ang_mtm": "l=1" }],
                    [{ "site": "I", "ang_mtm": "l=0" }],
                    [
                        { "site": "I", "ang_mtm": "l=1" },
                        "Cr:l=2,mr=1",
                        "Cr:l=2,mr=4",
                        "Cr:l=2,mr=5"
                    ],
                    ["Cr:l=2,mr=2", "Cr:l=2,mr=3"]
                ]
            },
            "down": {
                "projections": [
                    [{ "site": "Cr", "ang_mtm": "l=0" }],
                    [{ "site": "Cr", "ang_mtm": "l=1" }],
                    [{ "site": "I", "ang_mtm": "l=0" }],
                    [{ "site": "I", "ang_mtm": "l=1" }],
                    ["Cr:l=2,mr=1", "Cr:l=2,mr=4", "Cr:l=2,mr=5"],
                    ["Cr:l=2,mr=2", "Cr:l=2,mr=3"]
                ]
            }
        }
    }
}