{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [-0.012145364, 3.636871911, 3.636871911, 3.623129178, 0.000203155, 3.624521923, 3.623129178, 3.624521923, 0.000203155]]}, "ctime": 20.452077299010824, "energy": -133.91650669, "forces": {"__ndarray__": [[16, 3], "float64", [-0.001118, -0.002188, -0.002188, -0.001756, 0.003125, 0.000424, -0.001756, 0.000424, 0.003125, -0.001083, -0.004208, -0.004208, -0.000409, 0.003569, 0.002549, -0.000409, 0.002549, 0.003569, 0.000351, 0.000906, 0.000906, 0.00277, -0.000811, -0.000811, 0.001719, -0.000981, -0.000981, -0.00067, -0.002636, -0.002636, 0.002566, 1e-05, 0.000448, 0.002566, 0.000448, 1e-05, -0.003064, 0.001525, 0.001525, -0.000223, 0.000181, 0.000953, -0.000223, 0.000953, 0.000181, 0.000741, -0.002866, -0.002866]]}, "free_energy": -133.91651707, "key_value_pairs": {"gap": 0.6811350000000012, "C_rate": 0.5, "mean_energy": 0.5398745818749999}, "mtime": 25.58665809402917, "numbers": {"__ndarray__": [[16], "int32", [5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[16, 3], "float64", [7.2265, 3.64708, 3.64708, 5.4113, 1.82961, 3.63324, 5.4113, 3.63324, 1.82961, 3.60449, 1.85175, 1.85175, 1.83759, 3.60353, 1.80001, 1.83759, 1.80001, 3.60353, 3.63709, 3.58888, 3.58888, 0.8984, 0.92039, 0.92039, 4.51887, 2.74259, 2.74259, 0.90031, 2.7078, 2.7078, 2.72255, 4.53062, 2.72452, 2.72255, 2.72452, 4.53062, 0.01703, 1.79133, 1.79133, 2.68978, 2.74225, 0.92381, 2.68978, 0.92381, 2.74225, 4.53795, 4.52004, 4.52004]]}, "stress": {"__ndarray__": [[6], "float64", [5.205418610986637e-05, 7.800638105528896e-05, 7.800638105528896e-05, 5.234753703878289e-05, -4.918309191196008e-06, -4.918309191196008e-06]]}, "unique_id": "34b6bf10134df3bd860a81924334cf1c", "user": "mse-gucc"}, "ids": [1], "nextid": 2}