{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [11.497256971, 0.0, 0.0, 0.0, 7.463947087, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.32550798130328, "energy": -50.04507248, "forces": {"__ndarray__": [[14, 3], "float64", [-0.007001, 0.002661, 0.0, 0.007001, 0.002661, 0.0, -0.007001, 0.002661, 0.0, 0.007001, 0.002661, -0.0, 0.0, -0.004184, 0.0, 0.0, -0.004184, 0.0, -0.003318, -0.00072, -0.0, 0.003318, -0.00072, -0.0, -0.003318, -0.00072, -0.0, 0.003318, -0.00072, -0.0, 0.007112, 0.000151, 0.0, -0.007112, 0.000151, 0.0, 0.007112, 0.000151, 0.0, -0.007112, 0.000151, 0.0]]}, "free_energy": -50.11264004, "key_value_pairs": {"E": 0.2594898228571427, "Au_rate": 0.7142857142857143, "Si_rate": 0.2857142857142857}, "mtime": 25.423644157968866, "numbers": {"__ndarray__": [[14], "int32", [14, 14, 14, 14, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[14, 3], "float64", [8.12395, 3.61262, 10.0, 9.12193, 7.34459, 10.0, 2.37533, 7.34459, 10.0, 3.3733, 3.61262, 10.0, 0.0, 7.3464, 10.0, 5.74863, 3.61443, 10.0, 10.08508, 4.99947, 10.0, 7.16081, 1.26749, 10.0, 4.33645, 1.26749, 10.0, 1.41218, 4.99947, 10.0, 10.08353, 2.22696, 10.0, 7.16236, 5.95894, 10.0, 4.3349, 5.95894, 10.0, 1.41373, 2.22696, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [1.0454527785854458e-05, 1.5528874705197546e-05, 0.000616286611089713, -0.0, -0.0, -0.0]]}, "unique_id": "555ed31efe432efc34e554b9cf7213fa", "user": "yangxb"}, "ids": [1], "nextid": 2}