{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.594547918, 0.0, 0.0, 0.0, 9.368544971, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325505394289987, "energy": -44.33976363, "forces": {"__ndarray__": [[12, 3], "float64", [-0.000638, 0.000153, 0.0, 0.000638, 0.000153, 0.0, 1.7e-05, 0.000788, 0.0, -1.7e-05, 0.000788, 0.0, -0.005774, 0.000225, -0.0, 0.005774, 0.000225, 0.0, -0.001781, -0.002895, 0.0, 0.001781, -0.002895, -0.0, -0.005193, -0.000359, -0.0, 0.005193, -0.000359, 0.0, 0.00043, 0.002088, -0.0, -0.00043, 0.002088, -0.0]]}, "free_energy": -44.39030097, "key_value_pairs": {"E": 0.24514836416666666, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 24.982290529599382, "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", [2.9251, 0.24626, 10.0, 4.66945, 4.93053, 10.0, 0.87272, 6.35562, 10.0, 6.72183, 1.67135, 10.0, 0.56169, 8.79155, 10.0, 7.03285, 4.10728, 10.0, 4.35799, 2.49405, 10.0, 3.23656, 7.17832, 10.0, 5.24418, 9.22212, 10.0, 2.35037, 4.53785, 10.0, 6.14869, 6.74807, 10.0, 1.44585, 2.0638, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [-3.987076029614226e-05, 2.21074253238785e-05, 0.0005780199186389226, -0.0, -0.0, -0.0]]}, "unique_id": "7ae528201d9ec0af9e8fc76202a3dc66", "user": "yangxb"}, "ids": [1], "nextid": 2}