{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.087351918, 0.0, 0.0, 0.0, 8.891796238, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325505409936827, "energy": -43.74973733, "forces": {"__ndarray__": [[12, 3], "float64", [0.001355, 0.003962, -0.0, -0.001355, 0.003962, 0.0, 0.006413, 0.000367, 0.0, -0.006413, 0.000367, -0.0, 0.008427, -0.00025, 0.0, -0.008427, -0.00025, 0.0, -0.00123, -0.001749, -0.0, 0.00123, -0.001749, 0.0, -0.002815, -0.004747, 0.0, 0.002815, -0.004747, -0.0, -0.000327, 0.002416, 0.0, 0.000327, 0.002416, -0.0]]}, "free_energy": -43.7970842, "key_value_pairs": {"E": 0.29431722249999986, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 24.873444604720493, "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", [2.95347, 7.09555, 10.0, 5.13388, 2.64965, 10.0, 7.93063, 7.09544, 10.0, 0.15672, 2.64955, 10.0, 4.0434, 0.42254, 10.0, 4.04395, 4.86844, 10.0, 5.58677, 7.09208, 10.0, 2.50058, 2.64619, 10.0, 6.76709, 4.51403, 10.0, 1.32026, 0.06813, 10.0, 6.76391, 0.78703, 10.0, 1.32344, 5.23293, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [-8.170135445781184e-06, 2.331203658517397e-05, 0.0005635458589759994, -0.0, -0.0, -0.0]]}, "unique_id": "3c81b02ea9e1ab92e1e27a4490fd1c05", "user": "yangxb"}, "ids": [1], "nextid": 2}