{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.654281311, 0.0, 0.0, 0.0, 9.317506726, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325506245547665, "energy": -44.35519877, "forces": {"__ndarray__": [[12, 3], "float64", [-0.002594, 0.002937, 0.001351, 0.002594, -0.002937, 0.001351, 0.002594, 0.002937, -0.001351, -0.002594, -0.002937, -0.001351, 0.00549, 0.03448, 0.000238, -0.00549, -0.03448, 0.000238, -0.00549, 0.03448, -0.000238, 0.00549, -0.03448, -0.000238, -0.002877, 0.000423, -0.000641, 0.002877, -0.000423, -0.000641, 0.002877, 0.000423, 0.000641, -0.002877, -0.000423, 0.000641]]}, "free_energy": -44.4022237, "key_value_pairs": {"E": 0.24386210249999993, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 25.14352018209069, "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", [2.84681, 1.60617, 10.00047, 4.80747, 7.71134, 10.00047, 0.98033, 6.26492, 9.99953, 6.67395, 3.05259, 9.99953, 1.39651, 3.82932, 10.00013, 6.25777, 5.48818, 10.00013, 2.43063, 8.48808, 9.99987, 5.22365, 0.82943, 9.99987, 0.50541, 1.22158, 9.99968, 7.14887, 8.09593, 9.99968, 3.32173, 5.88033, 10.00032, 4.33255, 3.43717, 10.00032]]}, "stress": {"__ndarray__": [[6], "float64", [-4.7997205178042255e-05, -4.076953761026944e-05, 0.000630180210403929, -0.0, -0.0, -0.0]]}, "unique_id": "2687b49acae053a25d9beb1060e9437b", "user": "yangxb"}, "ids": [1], "nextid": 2}