{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [0.0, 3.636013826, 3.636013826, 3.641043684, 0.010281985, 3.625731841, 3.641003687, 3.625705947, 0.010307879]]}, "ctime": 20.45207794460193, "energy": -134.24072678, "forces": {"__ndarray__": [[16, 3], "float64", [0.000511, -0.001542, 0.001542, 0.000641, 0.000332, 0.00123, -0.000437, 0.002283, 0.001017, 0.000641, -0.00123, -0.000332, -0.000437, -0.001017, -0.002283, 0.001556, -0.001199, 0.001199, 0.0013, -0.000437, 0.000437, 0.002342, 0.000346, -0.000346, 4.4e-05, -0.002539, 0.002539, -0.001965, 0.00269, -0.00269, -0.001863, 0.001558, -0.001558, -8.9e-05, 0.00197, 0.000631, 8.3e-05, -0.000707, 0.000517, -8.9e-05, -0.000631, -0.00197, -0.00232, 0.000641, -0.000641, 8.3e-05, -0.000517, 0.000707]]}, "free_energy": -134.24072678, "key_value_pairs": {"gap": 1.6834159999999994, "C_rate": 0.375, "mean_energy": 0.4736342637500006}, "mtime": 25.58831473620589, "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", [7.26485, 3.63974, 3.63229, 1.81944, 1.82887, 0.04373, 1.83109, 0.03338, 1.81895, 1.81944, 3.59228, 1.80714, 1.83109, 1.81706, 3.60264, 3.57133, 1.8121, 1.82391, 3.67107, 1.84525, 5.42678, 3.63742, 3.62293, 3.64909, 2.76087, 2.70354, 0.93247, 2.75447, 0.93142, 2.7046, 2.75263, 2.73392, 4.53811, 0.89514, 0.92712, 0.9315, 4.53221, 2.73659, 2.72978, 0.89514, 2.70452, 2.7089, 2.76494, 4.53533, 2.7367, 4.53221, 4.54224, 4.53544]]}, "stress": {"__ndarray__": [[6], "float64", [-0.00020596355964502163, -0.0001754550630377043, -0.0001754550630377043, 1.5235523776281035e-05, -1.5010829447749235e-05, 1.5010829447749235e-05]]}, "unique_id": "f56a37c76d0050b163d3534a261d4c49", "user": "mse-gucc"}, "ids": [1], "nextid": 2}