{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [9.315750213, 0.0, 0.0, -0.0, 7.656876652, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325506510463907, "energy": -44.35060473, "forces": {"__ndarray__": [[12, 3], "float64", [-0.001279, 0.002676, 0.0, 0.001279, -0.002676, 0.0, 0.001279, 0.002676, 0.0, -0.001279, -0.002676, 0.0, -0.008403, 0.004934, 0.0, 0.008403, -0.004934, 0.0, 0.008403, 0.004934, -0.0, -0.008403, -0.004934, -0.0, -0.000701, -0.003942, -0.0, 0.000701, 0.003942, -0.0, 0.000701, -0.003942, 0.0, -0.000701, 0.003942, 0.0]]}, "free_energy": -44.39736381, "key_value_pairs": {"E": 0.24424493916666665, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 25.146981500133986, "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", [7.70821, 0.97824, 10.0, 1.60754, 6.67864, 10.0, 6.26542, 4.80668, 10.0, 3.05034, 2.8502, 10.0, 8.0943, 3.31988, 10.0, 1.22145, 4.33699, 10.0, 5.87932, 7.14832, 10.0, 3.43643, 0.50856, 10.0, 3.8323, 5.22721, 10.0, 5.48345, 2.42966, 10.0, 0.82558, 1.39878, 10.0, 8.49017, 6.2581, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [1.3943531387223197e-05, -3.067701735371621e-05, 0.0005771273828339213, -0.0, -0.0, 0.0]]}, "unique_id": "f142970173d7a9b5a3c483c5bd584c5b", "user": "yangxb"}, "ids": [1], "nextid": 2}