{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [-0.005801406, 3.625328215, 3.625328215, 3.625328215, -0.005801406, 3.625328215, 3.625328215, 3.625328215, -0.005801406]]}, "ctime": 20.452078169937547, "energy": -137.65371164, "forces": {"__ndarray__": [[16, 3], "float64", [0.000348, 0.000348, 0.000348, 0.001138, 0.001138, 0.001005, 0.001138, 0.001005, 0.001138, -0.003674, 0.000832, 0.000832, 0.001005, 0.001138, 0.001138, 0.000832, -0.003674, 0.000832, 0.000832, 0.000832, -0.003674, 0.002184, 0.002184, 0.002184, 0.002625, 0.002625, 0.002625, -0.001655, -0.001655, -0.001655, 5.4e-05, 5.4e-05, -0.001925, 5.4e-05, -0.001925, 5.4e-05, -9.6e-05, -0.00143, -0.00143, -0.001925, 5.4e-05, 5.4e-05, -0.00143, -9.6e-05, -0.00143, -0.00143, -0.00143, -9.6e-05]]}, "free_energy": -137.65371164, "key_value_pairs": {"gap": 3.2788660000000007, "C_rate": 0.125, "mean_energy": 0.16836958499999932}, "mtime": 25.587690558354826, "numbers": {"__ndarray__": [[16], "int32", [5, 5, 5, 5, 5, 5, 5, 6, 6, 7, 7, 7, 7, 7, 7, 7]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[16, 3], "float64", [7.23724, 7.23724, 7.23724, 1.81722, 1.81722, 0.02233, 1.81722, 0.02233, 1.81722, 3.60262, 5.42532, 5.42532, 0.02233, 1.81722, 1.81722, 5.42532, 3.60262, 5.42532, 5.42532, 5.42532, 3.60262, 3.64048, 3.64048, 3.64048, 4.51139, 4.51139, 4.51139, 0.90588, 0.90588, 0.90588, 2.71592, 2.71592, 0.90555, 2.71592, 0.90555, 2.71592, 4.50632, 2.73264, 2.73264, 0.90555, 2.71592, 2.71592, 2.73264, 4.50632, 2.73264, 2.73264, 2.73264, 4.50632]]}, "stress": {"__ndarray__": [[6], "float64", [4.927671454884833e-05, 4.927671454884833e-05, 4.927671454884833e-05, -8.394829774312982e-06, -8.394829774312982e-06, -8.394829774312982e-06]]}, "unique_id": "aaea9a0491b93017bd136d6b2012097e", "user": "mse-gucc"}, "ids": [1], "nextid": 2}