{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [11.499202861, 0.0, 0.0, 0.0, 7.466440716, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325505851635818, "energy": -50.0364853, "forces": {"__ndarray__": [[14, 3], "float64", [0.006741, -0.005655, 0.0, -0.006741, -0.005655, 0.0, 0.006741, -0.005655, 0.0, -0.006741, -0.005655, 0.0, -0.003354, 0.007788, -0.0, 0.003354, 0.007788, -0.0, -0.003354, 0.007788, -0.0, 0.003354, 0.007788, -0.0, 0.003431, 0.001281, 0.0, -0.003431, 0.001281, -0.0, 0.003431, 0.001281, -0.0, -0.003431, 0.001281, 0.0, -0.0, -0.006826, 0.0, -0.0, -0.006826, 0.0]]}, "free_energy": -50.10399257, "key_value_pairs": {"E": 0.2601031928571427, "Au_rate": 0.7142857142857143, "Si_rate": 0.2857142857142857}, "mtime": 25.1437537408362, "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", [2.37344, 3.2329, 10.0, 3.37616, 6.96613, 10.0, 8.12304, 6.96613, 10.0, 9.12576, 3.2329, 10.0, 10.08724, 0.88279, 10.0, 7.16156, 4.61601, 10.0, 4.33764, 4.61601, 10.0, 1.41196, 0.88279, 10.0, 4.33605, 1.84701, 10.0, 1.41355, 5.58023, 10.0, 10.08565, 5.58023, 10.0, 7.16315, 1.84701, 10.0, 5.7496, 6.96549, 10.0, 0.0, 3.23227, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [3.244336443634118e-05, 7.016080408405371e-05, 0.0005175584197364914, -0.0, -0.0, -0.0]]}, "unique_id": "35494fd598224ffe4c338686aa353439", "user": "yangxb"}, "ids": [1], "nextid": 2}