{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [11.501170975, 0.0, 0.0, 0.0, 7.465614552, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325507509756388, "energy": -50.03350026, "forces": {"__ndarray__": [[14, 3], "float64", [0.002737, -0.00123, 0.0, -0.002737, 0.00123, 0.0, 0.002737, 0.00123, 0.0, -0.002737, -0.00123, 0.0, -0.004141, -0.001518, 0.0, 0.004141, 0.001518, 0.0, -0.004141, 0.001518, 0.0, 0.004141, -0.001518, -0.0, 0.0, 0.0, -0.0, 0.0, -0.0, 0.0, 0.000894, -0.006457, -0.0, -0.000894, 0.006457, 0.0, 0.000894, 0.006457, -0.0, -0.000894, -0.006457, 0.0]]}, "free_energy": -50.10104552, "key_value_pairs": {"E": 0.2603164100000002, "Au_rate": 0.7142857142857143, "Si_rate": 0.2857142857142857}, "mtime": 25.585776625538664, "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", [9.12627, 3.72896, 10.00002, 2.3749, 3.73666, 10.00002, 3.37569, 0.00385, 10.00002, 8.12548, 7.46176, 10.00002, 1.41303, 6.08384, 10.00002, 10.08814, 1.38177, 10.00002, 7.16361, 5.11458, 10.00002, 4.33756, 2.35103, 10.00002, 0.0, 3.73281, 10.00002, 5.75059, 0.0, 10.00002, 4.33565, 5.12218, 10.00002, 7.16553, 2.34343, 10.00002, 10.08623, 6.07624, 10.00002, 1.41494, 1.38938, 10.00002]]}, "stress": {"__ndarray__": [[6], "float64", [-1.2483018251766517e-05, 1.3306897456383105e-05, 0.0005276259739565413, -0.0, -0.0, 0.0]]}, "unique_id": "e19d3631e2fa642483a0890b76fc0e9a", "user": "yangxb"}, "ids": [1], "nextid": 2}