{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [-0.011761249, 3.625906946, 3.62739214, 3.623214059, -0.008535207, 3.624161001, 3.616571333, 3.616036825, -0.00189549]]}, "ctime": 20.452077768567428, "energy": -136.20076851, "forces": {"__ndarray__": [[16, 3], "float64", [0.000371, -0.000662, -0.001049, 0.002953, -0.003328, 0.001191, -0.003424, 0.001777, 0.001343, -0.004152, 0.007509, 0.003738, 0.003182, -0.004273, 0.000515, -0.00361, 0.003776, 0.001598, 0.001025, 0.0007, 0.00494, 0.000914, -0.001882, -0.000778, 0.002237, -0.000639, -0.003458, 0.00704, -0.000741, -0.004589, -0.002653, -1e-05, -0.005517, 0.001369, -0.002301, -0.002431, -0.004987, 0.002634, -0.001493, 0.000189, -0.001313, -0.000701, -0.001031, 0.000232, 0.003216, 0.000578, -0.00148, 0.003474]]}, "free_energy": -136.20076851, "key_value_pairs": {"gap": 2.2339439999999993, "C_rate": 0.375, "mean_energy": 0.3511316556250006}, "mtime": 25.58753466727832, "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", [3.61694, 0.03015, 3.64936, 5.39032, 1.80822, 3.62677, 5.41247, 3.60656, 1.8134, 3.62011, 1.8192, 1.83758, 3.62598, 1.78553, 5.40069, 1.81971, 3.61496, 1.79963, 1.84245, 1.80099, 3.63281, 3.63128, 3.57447, 3.61719, 4.50098, 2.73158, 2.73237, 2.71169, 2.7204, 4.49476, 4.51809, 4.51062, 4.50869, 0.90652, 0.90336, 0.9086, 2.69179, 2.72866, 0.93416, 2.6922, 0.9234, 2.73081, 0.93673, 2.70901, 2.71405, 2.7091, 4.49035, 2.71801]]}, "stress": {"__ndarray__": [[6], "float64", [4.013914518855524e-05, 1.5528874705197546e-05, 6.83757324740511e-05, 4.4639273268317064e-05, -2.683848924129801e-06, -2.6039576073184956e-05]]}, "unique_id": "c8c00c71f8ccc8f3fc750ca24819a21a", "user": "mse-gucc"}, "ids": [1], "nextid": 2}