{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.885414675, -0.0, 0.0, 0.0, 8.096283489, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.3255061998015, "energy": -43.72363639, "forces": {"__ndarray__": [[12, 3], "float64", [0.0, 0.003419, -0.0, -0.0, -0.003419, 0.0, -0.0, -0.004479, -0.0, 0.0, 0.004479, -0.0, 0.0, 0.004544, -0.0, -0.0, -0.004544, 0.0, -0.0, 0.0, 0.0, 0.0, 0.0, 0.0, -0.003977, 0.004584, 0.0, 0.003977, -0.004584, 0.0, -0.003977, -0.004584, 0.0, 0.003977, 0.004584, 0.0]]}, "free_energy": -43.7793413, "key_value_pairs": {"E": 0.2964923008333331, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 25.14349770729447, "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", [2.22135, 2.9552, 10.0, 6.66406, 5.14108, 10.0, 6.66406, 0.15681, 10.0, 2.22135, 7.93948, 10.0, 6.66406, 2.50053, 10.0, 2.22135, 5.59576, 10.0, 0.0, 4.04814, 10.0, 4.44271, 4.04814, 10.0, 4.08348, 1.32191, 10.0, 4.80193, 6.77437, 10.0, 8.52619, 6.77437, 10.0, 0.35922, 1.32191, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [-1.6103093544778804e-06, -2.0696844261428884e-05, 0.0004836420591464419, -0.0, -0.0, -0.0]]}, "unique_id": "33f46a9e16fd6a59c51476108fc40a48", "user": "yangxb"}, "ids": [1], "nextid": 2}