{
    "workflow": {
        "task": "trajectory",
        "functional": "ki",
        "init_orbitals": "mlwfs",
        "fix_spin_contamination": false,
        "pseudo_library": "SG15/1.0/PBE/SR",
        "mp_correction": true,
        "eps_inf": 1.72,
        "calculate_bands": false
    },
    "engine": {
        "from_scratch": true
    },
    "ml": {
        "test": true,
        "model_file": "../01-train/h2o_train_ml_model.pkl",
        "estimator": "ridge_regression",
        "descriptor": "orbital_density",
        "occ_and_emp_together": false,
        "n_max": 6,
        "l_max": 6,
        "r_min": 1.0,
        "r_max": 4.0
    },
    "atoms": {
        "atomic_positions": {
           "snapshots": "testing_snapshots.xyz"
        },
        "cell_parameters": {
            "periodic": true,
            "units": "angstrom",
            "vectors": [
                [6.8929, 0.0, 0.0],
                [0.0, 6.8929, 0.0],
                [0.0, 0.0, 6.8929]
            ]
        }
    },
    "calculator_parameters": {
        "ecutwfc": 50.0,
        "pw": {
            "system": {
                "nbnd": 12
            }
        },
        "kcp": {
            "system": {
                "nbnd": 6
            }
        },
        "w90": {
            "projections": [
                [
                    {
                        "site": "O",
                        "ang_mtm": "sp3"
                    }
                ],
                [
                    {
                        "site": "H",
                        "ang_mtm": "s"
                    }
                ]
            ],
            "dis_froz_max": 1.0
        }
    }
}