{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [-0.007394031, 3.649428521, 3.649428521, 3.64203449, -0.0, 3.64203449, 3.64203449, 3.64203449, 0.0]]}, "ctime": 20.452077455668558, "energy": -129.44511095, "forces": {"__ndarray__": [[16, 3], "float64", [0.002391, -0.002391, -0.002391, 1.2e-05, -1.2e-05, -0.002285, 1.2e-05, -0.002285, -1.2e-05, 0.002285, -1.2e-05, -1.2e-05, -0.003435, 0.003435, 0.003435, 0.001016, -5.4e-05, -5.4e-05, 5.4e-05, -0.001016, -5.4e-05, 5.4e-05, -5.4e-05, -0.001016, -0.000167, 0.000167, 0.000167, 0.002127, -0.002127, -0.006619, 0.002127, -0.006619, -0.002127, 0.006619, -0.002127, -0.002127, -0.005182, 0.002955, 0.002955, -0.002955, 0.005182, 0.002955, -0.002955, 0.002955, 0.005182, -0.002004, 0.002004, 0.002004]]}, "free_energy": -129.44521547, "key_value_pairs": {"gap": 0.5178189999999994, "C_rate": 0.5, "mean_energy": 0.8193368156250012}, "mtime": 25.586658194182448, "numbers": {"__ndarray__": [[16], "int32", [5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[16, 3], "float64", [7.25816, 3.66794, 3.66794, 5.43679, 1.84728, 3.65983, 5.43679, 3.65983, 1.84728, 3.62424, 1.84728, 1.84728, 3.67439, 3.60968, 3.60968, 0.90045, 0.91905, 0.91905, 2.72299, 2.74159, 0.91905, 2.72299, 0.91905, 2.74159, 0.8941, 2.74793, 2.74793, 2.73408, 4.54999, 2.73875, 2.73408, 2.73875, 4.54999, 4.54532, 4.54999, 4.54999, 0.02313, 1.78728, 1.78728, 1.85476, 3.6189, 1.78728, 1.85476, 1.78728, 3.6189, 4.5345, 2.74957, 2.74957]]}, "stress": {"__ndarray__": [[6], "float64", [5.49127972895209e-05, 5.49127972895209e-05, 5.49127972895209e-05, 7.35187359937789e-05, -7.35187359937789e-05, -7.35187359937789e-05]]}, "unique_id": "1e9d539b7acae73d9bd5d829db9a34d8", "user": "mse-gucc"}, "ids": [1], "nextid": 2}