{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.463470959, -0.0, 0.0, -0.0, 11.502388058, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.3255074409362, "energy": -50.02987297, "forces": {"__ndarray__": [[14, 3], "float64", [0.00161, -0.007554, 0.0, -0.00161, 0.007554, 0.0, -0.00161, -0.007554, -0.0, 0.00161, 0.007554, 0.0, -0.005577, 0.000992, -0.0, 0.005577, -0.000992, -0.0, 0.005577, 0.000992, -0.0, -0.005577, -0.000992, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, -0.003489, -0.001425, -0.0, 0.003489, 0.001425, 0.0, 0.003489, -0.001425, 0.0, -0.003489, 0.001425, -0.0]]}, "free_energy": -50.09735092, "key_value_pairs": {"E": 0.2605755021428572, "Au_rate": 0.7142857142857143, "Si_rate": 0.2857142857142857}, "mtime": 25.14363585601888, "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", [7.46094, 2.37413, 10.0, 0.00253, 9.12826, 10.0, 3.73426, 8.12532, 10.0, 3.72921, 3.37707, 10.0, 2.3492, 10.09001, 10.0, 5.11427, 1.41237, 10.0, 1.38253, 4.33882, 10.0, 6.08094, 7.16357, 10.0, 3.73174, 5.75119, 10.0, -0.0, 0.0, 10.0, 1.38734, 7.16509, 10.0, 6.07613, 4.3373, 10.0, 2.34439, 1.41389, 10.0, 5.11908, 10.0885, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [-3.64254472586547e-05, 2.5334285541960145e-05, 0.0005232132270045418, -0.0, -0.0, -0.0]]}, "unique_id": "1e84203775c37674f6d8a27644dc7bd2", "user": "yangxb"}, "ids": [1], "nextid": 2}