{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [-0.0078082, 3.626224317, 3.639962259, 3.622106434, -0.001757467, 3.633899826, 3.62030034, 3.618369142, 5.3897e-05]]}, "ctime": 20.452078103773296, "energy": -136.51989725, "forces": {"__ndarray__": [[16, 3], "float64", [0.001061, -0.001274, -0.002383, -0.003582, 0.003946, 0.003674, 2.5e-05, -0.001336, -0.000403, -0.001558, 0.002625, 0.001778, 0.001352, -0.001093, -0.002687, 0.002867, -0.000172, 0.002144, 0.000227, -0.001493, 0.002198, 0.000951, 0.005175, 0.002819, -0.00367, -0.002232, -0.006573, -0.000873, -0.002275, 0.002456, 9.7e-05, -0.002765, -0.000846, 0.000939, 0.00083, 0.001166, 0.001442, -0.001504, 0.00067, -0.003264, 0.0005, -0.00077, 0.002874, 0.000783, -0.001148, 0.001113, 0.000284, -0.002093]]}, "free_energy": -136.51989725, "key_value_pairs": {"gap": 2.4928500000000007, "C_rate": 0.25, "mean_energy": 0.28520954687499955}, "mtime": 25.588612153373806, "numbers": {"__ndarray__": [[16], "int32", [5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[16, 3], "float64", [3.62093, 3.60656, 0.03254, 1.82039, 5.43162, 3.64722, 5.39969, 3.63652, 1.81724, 3.60961, 1.83134, 1.8031, 3.62921, 5.39777, 1.83153, 1.83119, 3.61781, 1.81667, 5.40601, 5.42076, 3.62765, 3.61868, 3.65379, 3.60533, 2.7283, 4.503, 2.74471, 4.52073, 4.51777, 4.51896, 0.9062, 0.90779, 0.90974, 2.71289, 2.71456, 0.91102, 2.69446, 0.9313, 2.74266, 4.50276, 2.73192, 2.74634, 0.92901, 2.69726, 2.74232, 2.71634, 2.71412, 4.51272]]}, "stress": {"__ndarray__": [[6], "float64", [-0.00014362960800482554, -8.465358827435463e-05, 0.00018139697972554514, -1.5347870940546933e-05, 1.5166867175896315e-05, 3.413481340945554e-05]]}, "unique_id": "e2cef4e34764ef1c426da692f13447d6", "user": "mse-gucc"}, "ids": [1], "nextid": 2}