{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.087437063, 0.0, 0.0, 0.0, 8.891665853, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325505321583275, "energy": -43.7508152, "forces": {"__ndarray__": [[12, 3], "float64", [-0.000723, -0.000576, 0.0, 0.000723, -0.000576, -0.0, -0.003025, -0.003926, 0.0, 0.003025, -0.003926, -0.0, -0.000403, -0.000797, -0.0, 0.000403, -0.000797, 0.0, 0.003111, 0.000192, 0.0, -0.003111, 0.000192, -0.0, -0.007394, 0.002972, -0.0, 0.007394, 0.002972, 0.0, 0.00135, 0.002136, -0.0, -0.00135, 0.002136, -0.0]]}, "free_energy": -43.79816557, "key_value_pairs": {"E": 0.2942274000000002, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 24.98234917148914, "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", [4.19831, 4.68072, 10.0, 3.88913, 0.23489, 10.0, 1.09007, 4.68103, 10.0, 6.99736, 0.2352, 10.0, 5.3658, 2.0993, 10.0, 2.72164, 6.54513, 10.0, 5.36565, 7.26309, 10.0, 2.72179, 2.81725, 10.0, 1.54524, 0.23943, 10.0, 6.5422, 4.68528, 10.0, -0.00189, 2.46164, 10.0, 0.00189, 6.90747, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [5.4394752032072596e-05, 4.216139414534141e-05, 0.0004967180207651674, -0.0, -0.0, -0.0]]}, "unique_id": "5b89ee1eb5d4145b94497e1c9adc0358", "user": "yangxb"}, "ids": [1], "nextid": 2}