{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [0.0, 3.632115937, 3.621572819, 3.632115937, -0.0, 3.621572819, 3.632115937, 3.632115937, 0.0]]}, "ctime": 20.45207742838205, "energy": -134.9341656, "forces": {"__ndarray__": [[16, 3], "float64", [-0.003049, -0.003049, 0.006653, 0.003049, 0.003049, 0.006653, 0.003049, -0.003049, -0.006653, -0.003049, 0.003049, -0.006653, -0.001334, 0.001334, -0.002513, 0.001334, -0.001334, -0.002513, 0.001334, 0.001334, 0.002513, -0.001334, -0.001334, 0.002513, -0.0, -0.008636, -0.0, 0.008636, -0.0, -0.0, -0.008636, 0.0, 0.0, 0.0, 0.008636, 0.0, 0.0, 0.0, -0.0, 0.0, -0.0, 0.003448, -0.0, 0.0, -0.003448, 0.0, 0.0, -0.0]]}, "free_energy": -134.9341656, "key_value_pairs": {"gap": 1.2540890000000005, "C_rate": 0.5, "mean_energy": 0.4762709000000003}, "mtime": 25.586658159903354, "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", [0.02582, 0.02582, 0.01452, 1.79024, 1.79024, 0.01452, 1.79024, 0.02582, 1.79627, 0.02582, 1.79024, 1.79627, 3.60107, 1.8471, 1.86197, 1.8471, 3.60107, 1.86197, 1.8471, 1.8471, 3.57039, 3.60107, 3.60107, 3.57039, 2.72409, 0.93803, 2.71618, 4.51014, 2.72409, 2.71618, 0.93803, 2.72409, 2.71618, 2.72409, 4.51014, 2.71618, 0.90803, 0.90803, 0.90539, 2.72409, 2.72409, 0.93132, 2.72409, 2.72409, 4.50104, 4.54014, 4.54014, 4.52697]]}, "stress": {"__ndarray__": [[6], "float64", [-0.00017407568952088406, -0.00017407568952088406, -8.633255422921722e-05, 0.0, 0.0, 0.0]]}, "unique_id": "b6f8b3a04c6c3b52f3baf315b0650bdf", "user": "mse-gucc"}, "ids": [1], "nextid": 2}