{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [9.283316188, -0.0, 0.0, 0.0, 9.279375224, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325507813195877, "energy": -50.35219744, "forces": {"__ndarray__": [[14, 3], "float64", [0.005781, 0.002008, 0.0, -0.005781, -0.002008, -0.0, 0.005781, -0.002008, -0.0, -0.005781, 0.002008, -0.0, 0.004228, 0.004736, 0.0, -0.004228, -0.004736, -0.0, 0.004228, -0.004736, 0.0, -0.004228, 0.004736, -0.0, -0.0, 0.0, -0.0, 0.0, -0.0, -0.0, 0.006622, 0.004901, 0.0, -0.006622, -0.004901, 0.0, 0.006622, -0.004901, -0.0, -0.006622, 0.004901, -0.0]]}, "free_energy": -50.4024316, "key_value_pairs": {"E": 0.2375523257142859, "Au_rate": 0.7142857142857143, "Si_rate": 0.2857142857142857}, "mtime": 25.42364368133406, "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", [2.90936, 7.54673, 10.0, 6.37396, 1.73265, 10.0, 7.55102, 6.37234, 10.0, 1.7323, 2.90704, 10.0, 4.12909, 2.75903, 10.0, 5.15422, 6.52035, 10.0, 8.77075, 1.88066, 10.0, 0.51256, 7.39871, 10.0, 0.0, 4.63969, 10.0, 4.64166, -0.0, 10.0, 1.87412, 0.50812, 10.0, 7.4092, 8.77126, 10.0, 6.51578, 4.13157, 10.0, 2.76754, 5.1478, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [6.89312267862547e-05, 3.8247967923412605e-05, 0.0004981161188093652, -0.0, -0.0, 0.0]]}, "unique_id": "56c1e799a18a76fd11aed2d0d73d229c", "user": "yangxb"}, "ids": [1], "nextid": 2}