{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [0.01949946, 3.635839299, 3.63732662, 3.65602087, -0.000682112, 3.657521786, 3.655338759, 3.655338759, 0.0]]}, "ctime": 20.452077729667355, "energy": -130.83674611, "forces": {"__ndarray__": [[16, 3], "float64", [0.000777, 0.002151, 0.00246, -0.002151, -0.000777, 0.00246, 0.00293, -0.00293, 0.005286, 0.001061, -0.001061, -0.000455, -0.002147, 0.002147, 0.003463, 0.0004, -0.0004, -0.004502, 0.003461, -0.00447, -0.004433, 0.00447, -0.003461, -0.004433, -0.00223, 0.00223, -0.007756, -4.8e-05, 0.004626, 0.000498, -0.004626, 4.8e-05, 0.000498, -0.000956, 0.000956, 0.003347, 0.001163, 0.001718, 0.002906, -0.001718, -0.001163, 0.002906, -0.000831, 0.000831, -0.002921, 0.000444, -0.000444, 0.000676]]}, "free_energy": -130.83684725, "key_value_pairs": {"gap": 0.4502499999999987, "C_rate": 0.375, "mean_energy": 0.6863830556249995}, "mtime": 25.58753534693421, "numbers": {"__ndarray__": [[16], "int32", [5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[16, 3], "float64", [3.65321, 0.05632, 3.69057, 5.42669, 1.82979, 3.69057, 5.45193, 3.68642, 1.83349, 3.62916, 1.85385, 1.87425, 0.04415, 1.78352, 1.77263, 1.87844, 3.60456, 1.81636, 1.90837, 1.80509, 3.59082, 3.67792, 3.57464, 3.59082, 0.92195, 0.90572, 0.91416, 2.72285, 0.92342, 2.75631, 4.55959, 2.76016, 2.75631, 2.71563, 2.76738, 0.94192, 0.95423, 2.73323, 2.73406, 2.74978, 4.52877, 2.73406, 2.74815, 2.73486, 4.52916, 4.57963, 4.55871, 4.56382]]}, "stress": {"__ndarray__": [[6], "float64", [-0.00020403493332512372, -0.00020403493332512372, -0.00021051361979779052, 0.0001454334041422058, -0.0001454334041422058, -9.821638760489895e-05]]}, "unique_id": "1c2c6595ac3ec1408a52b4eff20f54a3", "user": "mse-gucc"}, "ids": [1], "nextid": 2}