{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [9.276545378, 0.0, 0.0, -0.0, 9.278405795, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325505202585123, "energy": -50.37321952, "forces": {"__ndarray__": [[14, 3], "float64", [-0.002107, 0.005235, 0.0, 0.002107, -0.005235, -0.0, 0.002107, 0.005235, -0.0, -0.002107, -0.005235, 0.0, -0.005875, 0.005156, 0.0, 0.005875, -0.005156, -0.0, 0.005875, 0.005156, -0.0, -0.005875, -0.005156, -0.0, -0.0, 0.0, -0.0, -0.0, 0.0, -0.0, 0.002526, -0.006186, -0.0, -0.002526, 0.006186, 0.0, -0.002526, -0.006186, 0.0, 0.002526, 0.006186, -0.0]]}, "free_energy": -50.42348556, "key_value_pairs": {"E": 0.23605074857142863, "Au_rate": 0.7142857142857143, "Si_rate": 0.2857142857142857}, "mtime": 25.58846208470345, "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", [1.73059, 7.54584, 10.0, 7.54596, 1.73256, 10.0, 2.90769, 2.90664, 10.0, 6.36886, 6.37177, 10.0, 5.14962, 1.87739, 10.0, 4.12693, 7.40102, 10.0, 8.7652, 6.51659, 10.0, 0.51135, 2.76182, 10.0, 4.63827, 4.6392, 10.0, 0.0, 0.0, 10.0, 6.51358, 8.76917, 10.0, 2.76297, 0.50924, 10.0, 7.40124, 4.12996, 10.0, 1.8753, 5.14844, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [-7.610272077189457e-05, -4.6106027912899635e-05, 0.0005255662759449997, -0.0, -0.0, 0.0]]}, "unique_id": "f4e5910081b02bf2113e662c31a4190f", "user": "yangxb"}, "ids": [1], "nextid": 2}