{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.26639986, 0.0, 0.0, 0.0, 7.26639986, 0.0, 0.0, 0.0, 24.083099365]]}, "ctime": 21.04152167266585, "energy": -192.14517968, "forces": {"__ndarray__": [[49, 3], "float64", [-0.0, -0.0, 0.407691, -0.0, -0.0, 0.397739, -0.0, 0.0, 0.397739, -0.0, -0.0, 0.40876, -0.0, 0.0, -0.034763, -0.0, 0.0, -0.048451, -0.0, 0.0, -0.048451, -0.0, 0.0, -0.061617, -0.0, -0.0, 0.172771, -0.0, -0.0, 0.118531, -0.0, -0.0, 0.118531, -0.0, -0.0, -0.005441, 0.008654, 0.008654, 0.224203, 0.008654, -0.008654, 0.224203, -0.008654, 0.008654, 0.224203, -0.008654, -0.008654, 0.224203, -0.005551, -0.005551, -0.027377, -0.005551, 0.005551, -0.027377, 0.005551, -0.005551, -0.027377, 0.005551, 0.005551, -0.027377, -0.005567, -0.005567, -0.007006, -0.005567, 0.005567, -0.007006, 0.005567, -0.005567, -0.007006, 0.005567, 0.005567, -0.007006, -0.0, -0.022234, -0.241795, -0.0, 0.022234, -0.241795, -0.0, 0.013439, -0.232699, -0.0, -0.013439, -0.232699, -0.0, -0.00618, -0.012926, -0.0, 0.00618, -0.012926, -0.0, -0.011435, -0.009414, -0.0, 0.011435, -0.009414, -0.0, -0.008314, -0.148688, -0.0, 0.008314, -0.148688, -0.0, -0.071784, 0.024237, -0.0, 0.071784, 0.024237, -0.022234, -0.0, -0.241795, 0.013439, 0.0, -0.232699, 0.022234, 0.0, -0.241795, -0.013439, 0.0, -0.232699, -0.00618, -0.0, -0.012926, -0.011435, 0.0, -0.009414, 0.00618, -0.0, -0.012926, 0.011435, -0.0, -0.009414, -0.008314, 0.0, -0.148688, -0.071784, 0.0, 0.024237, 0.008314, -0.0, -0.148688, 0.071784, 0.0, 0.024237, -0.0, -0.0, -0.09718]]}, "free_energy": -192.14517968, "key_value_pairs": {"adsorption_surface_energy": -169.214, "adsorption_atomic_energy": -1.532, "absorption_structural_energy": -192.145, "absorption_energy": -21.399, "layer_distance": 2.705, "delta_charge_bader": 1.05, "dipole_bader": 13.64, "delta_charge_hirf": 1.406, "dipole_hirf": 18.264, "index": "(100)", "absorped_atom": "O", "absorped_pos": "f"}, "magmom": 6.6e-06, "mtime": 25.931269931800482, "numbers": {"__ndarray__": [[49], "int32", [29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 8]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[49, 3], "float64", [0.0, 0.0, 0.0, 0.0, 3.6332, 0.0, 3.6332, 0.0, 0.0, 3.6332, 3.6332, 0.0, 0.0, 0.0, 3.64287, 0.0, 3.6332, 3.63722, 3.6332, 0.0, 3.63722, 3.6332, 3.6332, 3.6424, 0.0, 0.0, 7.26737, 0.0, 3.6332, 7.33003, 3.6332, 0.0, 7.33003, 3.6332, 3.6332, 7.20232, 1.8166, 1.8166, 0.0, 1.8166, 5.4498, 0.0, 5.4498, 1.8166, 0.0, 5.4498, 5.4498, 0.0, 1.81406, 1.81406, 3.63569, 1.81406, 5.45234, 3.63569, 5.45234, 1.81406, 3.63569, 5.45234, 5.45234, 3.63569, 1.83178, 1.83178, 7.2823, 1.83178, 5.43462, 7.2823, 5.43462, 1.83178, 7.2823, 5.43462, 5.43462, 7.2823, 0.0, 1.8166, 1.81659, 0.0, 5.4498, 1.81659, 3.6332, 1.8166, 1.81659, 3.6332, 5.4498, 1.81659, 0.0, 1.82068, 5.4621, 0.0, 5.44572, 5.4621, 3.6332, 1.80538, 5.456, 3.6332, 5.46102, 5.456, 0.0, 1.80439, 9.0207, 0.0, 5.46201, 9.0207, 3.6332, 1.7911, 9.11896, 3.6332, 5.4753, 9.11896, 1.8166, 0.0, 1.81659, 1.8166, 3.6332, 1.81659, 5.4498, 0.0, 1.81659, 5.4498, 3.6332, 1.81659, 1.82068, 0.0, 5.4621, 1.80538, 3.6332, 5.456, 5.44572, 0.0, 5.4621, 5.46102, 3.6332, 5.456, 1.80439, 0.0, 9.0207, 1.7911, 3.6332, 9.11896, 5.46201, 0.0, 9.0207, 5.4753, 3.6332, 9.11896, 3.6332, 3.6332, 9.90713]]}, "stress": {"__ndarray__": [[6], "float64", [0.018755191911985238, 0.018755191911985238, 0.00716546468782426, -0.0, -0.0, -0.0]]}, "unique_id": "f79f773d7b04435a13d0ca855dd17094", "user": "hecc"}, "ids": [1], "nextid": 2}