{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [13.445150465, 0.0, 0.0, -0.0, 5.368203562, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 21.325506883406756, "energy": -43.78339019, "forces": {"__ndarray__": [[12, 3], "float64", [0.008827, 0.006893, 0.0, -0.008827, -0.006893, -0.0, -0.008827, 0.006893, 0.0, 0.008827, -0.006893, 0.0, 0.008172, 0.018605, -0.0, -0.008172, -0.018605, -0.0, -0.008172, 0.018605, 0.0, 0.008172, -0.018605, -0.0, 0.002094, -2.8e-05, -0.0, -0.002094, 2.8e-05, 0.0, -0.002094, -2.8e-05, -0.0, 0.002094, 2.8e-05, 0.0]]}, "free_energy": -43.83578342, "key_value_pairs": {"E": 0.29151281750000013, "Au_rate": 0.6666666666666666, "Si_rate": 0.3333333333333333}, "mtime": 25.08787000126818, "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", [5.47555, 0.75691, 10.0, 7.9696, 4.61129, 10.0, 1.24702, 3.44101, 10.0, 12.19813, 1.92719, 10.0, 7.66114, 1.67211, 10.0, 5.78401, 3.6961, 10.0, 12.50659, 4.35621, 10.0, 0.93856, 1.012, 10.0, 3.2166, 4.76254, 10.0, 10.22855, 0.60566, 10.0, 3.50598, 2.07844, 10.0, 9.93917, 3.28976, 10.0]]}, "stress": {"__ndarray__": [[6], "float64", [4.5463152472933654e-05, -0.00016464476923167448, 0.0005566801989375278, -0.0, -0.0, 0.0]]}, "unique_id": "546d67979319d10b942fc5524cb9bdaf", "user": "yangxb"}, "ids": [1], "nextid": 2}