{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [11.501882846, -0.0, 0.0, -0.0, 7.463051269, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.32550745763271, "energy": -50.03964781, "forces": {"__ndarray__": [[14, 3], "float64", [0.005779, 0.003765, 0.0, -0.005779, -0.003765, -0.0, -0.005779, 0.003765, 0.0, 0.005779, -0.003765, -0.0, -0.000586, 0.004185, -0.0, 0.000586, -0.004185, 0.0, 0.000586, 0.004185, -0.0, -0.000586, -0.004185, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.002416, -0.005389, -0.0, -0.002416, 0.005389, -0.0, -0.002416, -0.005389, 0.0, 0.002416, 0.005389, 0.0]]}, "free_energy": -50.10716119, "key_value_pairs": {"E": 0.2598772992857144, "Au_rate": 0.7142857142857143, "Si_rate": 0.2857142857142857}, "mtime": 25.143662003759506, "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", [2.37294, 3.72751, 10.0, 9.12894, 3.73554, 10.0, 3.378, -0.00402, 10.0, 8.12388, 0.00402, 10.0, 4.33958, 5.11254, 10.0, 7.1623, 2.35051, 10.0, 1.41136, 1.38101, 10.0, 10.09052, 6.08204, 10.0, 5.75094, -0.0, 10.0, -0.0, 3.73153, 10.0, 10.08588, 1.38889, 10.0, 1.416, 6.07416, 10.0, 7.16694, 5.12042, 10.0, 4.33494, 2.34263, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [-2.6214338328709687e-05, 2.3917462970384646e-05, 0.0005235128194425842, -0.0, -0.0, -0.0]]}, "unique_id": "33b2389e313bbf6ff9330a32cc77b5c9", "user": "yangxb"}, "ids": [1], "nextid": 2}