{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [-0.013001698, 3.636393613, 3.641973073, 3.639796536, -0.013002598, 3.641973073, 3.626794837, 3.623391016, 0.0]]}, "ctime": 20.452077598058533, "energy": -131.73931943, "forces": {"__ndarray__": [[16, 3], "float64", [0.001865, 0.000519, -0.00071, -0.001865, -0.000519, -0.00071, 0.0015, -0.002116, 0.001083, -0.0015, 0.002116, 0.001083, -0.000234, 0.0018, 0.000371, 0.000234, -0.0018, 0.000371, 0.000155, -0.000601, 0.000926, -0.000155, 0.000601, 0.000926, -0.0, 0.0, -0.004859, 7.9e-05, -0.000597, -0.000178, -7.9e-05, 0.000597, -0.000178, -0.0, 0.0, -0.005187, 0.0, -0.0, 0.000417, 0.000477, 0.003253, 0.001294, -0.000477, -0.003253, 0.001294, 0.0, -0.0, 0.004058]]}, "free_energy": -131.74207979, "key_value_pairs": {"gap": 0.01979799999999976, "C_rate": 0.5, "mean_energy": 0.6759487856250006}, "mtime": 25.587534929012374, "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", [0.04521, 0.03264, 0.02097, 1.76819, 1.77906, 0.02097, 1.79416, 0.01021, 1.78463, 0.01924, 1.80149, 1.78463, 3.60462, 1.85308, 1.88095, 1.83557, 3.58201, 1.88095, 1.84914, 1.87387, 3.61276, 3.59105, 3.56122, 3.61276, 0.9067, 0.90585, 0.91213, 4.51584, 2.72017, 2.72947, 0.92435, 2.71491, 2.72947, 2.7201, 2.71754, 4.52773, 2.7201, 2.71754, 0.94479, 2.72483, 0.9287, 2.72119, 2.71537, 4.50639, 2.72119, 4.53349, 4.52924, 4.53512]]}, "stress": {"__ndarray__": [[6], "float64", [-0.00015186215854186557, -0.0002100829556681046, -0.00015655577340452977, 0.0, -0.0, 0.0001040147495828445]]}, "unique_id": "7fd5fc6c491de27fdb893e1f4501c867", "user": "mse-gucc"}, "ids": [1], "nextid": 2}