{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.463624447, -0.0, 0.0, 0.0, 11.502643575, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325507553253598, "energy": -50.0295939, "forces": {"__ndarray__": [[14, 3], "float64", [-0.002983, 0.001679, -0.0, 0.002983, -0.001679, -0.0, 0.002983, 0.001679, 0.0, -0.002983, -0.001679, -0.0, 0.005082, 0.00435, 0.0, -0.005082, -0.00435, -0.0, -0.005082, 0.00435, 0.0, 0.005082, -0.00435, -0.0, 0.0, -0.0, -0.0, 0.0, 0.0, 0.0, -0.000532, -0.001401, 0.0, 0.000532, 0.001401, 0.0, 0.000532, -0.001401, -0.0, -0.000532, 0.001401, -0.0]]}, "free_energy": -50.09709187, "key_value_pairs": {"E": 0.26059543571428556, "Au_rate": 0.7142857142857143, "Si_rate": 0.2857142857142857}, "mtime": 25.143671978214357, "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", [-0.00045, 3.37786, 9.99998, 0.00045, 8.12479, 9.99998, 3.73226, 9.12918, 10.00002, 3.73137, 2.37347, 10.00002, 2.34541, 4.33627, 9.99998, 5.11822, 7.16638, 9.99998, 1.38641, 10.08759, 10.00002, 6.07722, 1.41506, 10.00002, 3.73181, -0.0, 9.99998, 0.0, 5.75132, 10.00002, 1.38337, 1.41203, 9.99998, 6.08025, 10.09061, 9.99998, 2.34844, 7.16336, 10.00002, 5.11518, 4.33929, 10.00002]]}, "stress": {"__ndarray__": [[6], "float64", [2.0428459369015904e-05, 4.668648826160677e-06, 0.0005175459367182398, -0.0, -0.0, -0.0]]}, "unique_id": "71611ccb45c8a6cd5a39a0abd914de9a", "user": "yangxb"}, "ids": [1], "nextid": 2}