{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [9.030517231, -0.0, 0.0, -0.0, 14.916603976, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325507839750333, "energy": -81.89675556, "forces": {"__ndarray__": [[22, 3], "float64", [0.013335, -0.005117, 0.0, -0.013335, 0.005117, -0.0, -0.013335, -0.005117, -0.0, 0.013335, 0.005117, 0.0, 0.031572, 0.006167, -0.0, -0.031572, -0.006167, -0.0, -0.031572, 0.006167, -0.0, 0.031572, -0.006167, -0.0, 0.0, 0.0, -0.0, 0.0, 0.0, -0.0, -0.001292, -0.004133, -0.0, 0.001292, 0.004133, 0.0, 0.001292, -0.004133, 0.0, -0.001292, 0.004133, -0.0, 0.016919, 0.005418, 0.0, -0.016919, -0.005418, 0.0, -0.016919, 0.005418, -0.0, 0.016919, -0.005418, -0.0, 0.013591, 0.002652, 0.0, -0.013591, -0.002652, -0.0, -0.013591, 0.002652, -0.0, 0.013591, -0.002652, 0.0]]}, "free_energy": -81.97111233, "key_value_pairs": {"E": 0.28499756545454535, "Au_rate": 0.6363636363636364, "Si_rate": 0.36363636363636365}, "mtime": 25.42364455317937, "numbers": {"__ndarray__": [[22], "int32", [14, 14, 14, 14, 14, 14, 14, 14, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[22, 3], "float64", [0.14027, 11.2088, 10.0, 8.89024, 3.7078, 10.0, 4.37498, 3.7505, 10.0, 4.65553, 11.1661, 10.0, 2.05619, 7.2853, 10.0, 6.97433, 7.63131, 10.0, 2.45907, 14.7436, 10.0, 6.57145, 0.173, 10.0, 4.51526, 7.4583, 10.0, -0.0, -0.0, 10.0, 7.33797, 12.72088, 10.0, 1.69255, 2.19573, 10.0, 6.20781, 5.26258, 10.0, 2.82271, 9.65403, 10.0, 8.87582, 6.0814, 10.0, 0.1547, 8.83521, 10.0, 4.66996, 13.5397, 10.0, 4.36056, 1.37691, 10.0, 6.81765, 2.5963, 10.0, 2.21287, 12.32031, 10.0, 6.72813, 10.0546, 10.0, 2.30239, 4.862, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [-3.459044357564502e-05, 5.299041247874887e-05, 0.0004795039385959813, -0.0, -0.0, 0.0]]}, "unique_id": "a1258fe0bdee115a2ed143f03eee0e56", "user": "yangxb"}, "ids": [1], "nextid": 2}