{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [13.515568008, 0.0, 0.0, -0.0, 5.330964104, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325505991636458, "energy": -43.98923624, "forces": {"__ndarray__": [[12, 3], "float64", [0.003367, 0.002846, -0.0, -0.003367, 0.002846, 0.0, -0.003367, -0.002846, -0.0, 0.003367, -0.002846, -0.0, 0.002391, -0.005127, 0.0, -0.002391, -0.005127, -0.0, -0.002391, 0.005127, 0.0, 0.002391, 0.005127, -0.0, 0.0, -0.003064, -0.0, -0.0, 0.003064, 0.0, -0.0, 0.002087, -0.0, 0.0, -0.002087, -0.0]]}, "free_energy": -44.03740553, "key_value_pairs": {"E": 0.2743589800000003, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 25.052051014736513, "numbers": {"__ndarray__": [[12], "int32", [14, 14, 14, 14, 79, 79, 79, 79, 79, 79, 79, 79]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[12, 3], "float64", [1.35196, 1.77061, 10.0, 5.40582, 1.77061, 10.0, 12.16361, 3.56035, 10.0, 8.10974, 3.56035, 10.0, 0.90221, 4.29132, 10.0, 5.85557, 4.29132, 10.0, 12.61336, 1.03964, 10.0, 7.65999, 1.03964, 10.0, 3.37889, 0.3915, 10.0, 10.13668, 4.93947, 10.0, 3.37889, 3.10193, 10.0, 10.13668, 2.22903, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [4.4576858177058226e-05, 2.1133749900240712e-05, 0.0005805477298349053, -0.0, -0.0, -0.0]]}, "unique_id": "50471fa917ca5b9e8c69c6ad46efe557", "user": "yangxb"}, "ids": [1], "nextid": 2}