{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [-0.010467074, 3.611808464, 3.624547727, 3.611808464, -0.010467074, 3.624547727, 3.60134139, 3.60134139, 0.0]]}, "ctime": 20.45207701735039, "energy": -136.04484467, "forces": {"__ndarray__": [[16, 3], "float64", [0.0, -0.0, 0.007067, 0.0, -0.0, 0.003962, -0.0, 0.0, -0.001422, 0.002595, -0.000206, 0.001115, 0.000206, -0.002595, 0.001115, -0.000206, 0.002595, 0.001115, -0.002595, 0.000206, 0.001115, 0.003918, -0.003918, -0.006165, 0.000227, -0.000227, -0.001864, -0.003918, 0.003918, -0.006165, -0.000227, 0.000227, -0.001864, 0.000444, 0.000444, -0.000753, -0.000444, -0.000444, -0.000753, -0.0, 0.0, -0.00287, -0.000328, -0.000328, 0.003183, 0.000328, 0.000328, 0.003183]]}, "free_energy": -136.04484467, "key_value_pairs": {"gap": 1.239694, "C_rate": 0.625, "mean_energy": 0.4528300206250009}, "mtime": 25.587000232248435, "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", [3.60134, 3.60134, 7.23355, 1.80067, 1.80067, 0.02788, 1.80067, 1.80067, 3.59752, 1.81717, 0.0167, 1.82211, 3.58464, 1.78417, 1.82211, 0.0167, 1.81717, 1.82211, 1.78417, 3.58464, 1.82211, 2.69905, 0.90229, 2.68783, 4.49498, 2.70771, 2.70046, 0.90229, 2.69905, 2.68783, 2.70771, 4.49498, 2.70046, 2.69742, 2.69742, 4.53723, 4.50526, 4.50526, 4.53723, 3.60134, 3.60134, 3.62825, 0.89872, 0.89872, 0.93396, 2.70262, 2.70262, 0.93396]]}, "stress": {"__ndarray__": [[6], "float64", [-0.00012071702800370809, -0.00012071702800370809, 0.0003278290253278923, 0.0, -0.0, -4.868377118188941e-07]]}, "unique_id": "608c9b74d2fdf232b830c7d2ee5afa48", "user": "mse-gucc"}, "ids": [1], "nextid": 2}