{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [-0.003698538, 3.637337893, 3.637337893, 3.621660773, 0.006881563, 3.626761695, 3.621660773, 3.626761695, 0.006881563]]}, "ctime": 20.452076939099925, "energy": -133.09612733, "forces": {"__ndarray__": [[16, 3], "float64", [-0.000899, -0.004491, -0.004491, -0.009396, -0.001452, 0.000119, -0.009396, 0.000119, -0.001452, -0.001546, -0.00135, -0.00135, -0.003303, 0.001782, 0.001782, -0.003012, 0.004496, 0.004496, -0.000651, -0.001306, -0.001306, 0.005034, 0.001673, -0.002585, 0.005034, -0.002585, 0.001673, 0.003167, -0.000114, -0.000114, 0.004228, 0.001797, -0.001291, 0.004228, -0.001291, 0.001797, 0.002797, 0.000411, 0.000411, 0.003373, -0.001659, 0.003219, 0.003373, 0.003219, -0.001659, -0.003033, 0.00075, 0.00075]]}, "free_energy": -133.09617192, "key_value_pairs": {"gap": 0.5608389999999996, "C_rate": 0.625, "mean_energy": 0.637124854375001}, "mtime": 25.587000229137885, "numbers": {"__ndarray__": [[16], "int32", [5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[16, 3], "float64", [0.00852, 0.02999, 0.02999, 1.78835, 1.80265, 0.02695, 1.78835, 0.02695, 1.80265, 3.59196, 1.8438, 1.8438, 0.02074, 1.78708, 1.78708, 3.61473, 3.603, 3.603, 0.88969, 0.92798, 0.92798, 2.72598, 2.72109, 0.92337, 2.72598, 0.92337, 2.72109, 0.87594, 2.72241, 2.72241, 2.73317, 4.54449, 2.72245, 2.73317, 2.72245, 4.54449, 4.52038, 4.5427, 4.5427, 1.83799, 3.61213, 1.81864, 1.83799, 1.81864, 3.61213, 4.50518, 2.72617, 2.72617]]}, "stress": {"__ndarray__": [[6], "float64", [-1.5416527540931647e-06, 6.414398928670225e-05, 6.414398928670225e-05, -1.773836893576022e-05, 5.742188395812598e-06, 5.742188395812598e-06]]}, "unique_id": "93769b3d80f1b555407406cc479b2c51", "user": "mse-gucc"}, "ids": [1], "nextid": 2}