{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.26639986, 0.0, 0.0, 0.0, 10.27630043, 0.0, 0.0, 0.0, 21.422700882]]}, "ctime": 21.041521685737493, "energy": -184.79946275, "forces": {"__ndarray__": [[49, 3], "float64", [-0.0, 0.030475, -0.386107, -0.0, 0.03643, 0.016977, -0.0, -0.015003, -0.076334, 0.008034, -0.0, 0.498784, -0.006714, 0.007102, -0.010081, 0.00727, 0.0, 0.022132, -0.00492, -0.023899, 0.449667, -0.002795, 0.0, -0.038521, 0.002208, 0.007581, -0.101665, -0.0, -0.030475, -0.386107, -0.0, -0.03643, 0.016977, -0.0, 0.015003, -0.076334, -0.0, -0.006336, -0.367193, -0.0, 0.018685, 0.011628, -0.0, -0.016415, -0.09167, -0.008034, 0.0, 0.498784, 0.006714, 0.007102, -0.010081, -0.00727, 0.0, 0.022132, 0.00492, -0.023899, 0.449667, 0.002795, -0.0, -0.038521, -0.002208, 0.007581, -0.101665, -0.0, 0.006336, -0.367193, -0.0, -0.018685, 0.011628, -0.0, 0.016415, -0.09167, -0.0, -0.053345, -0.244737, -0.0, -0.010812, 0.065098, -0.0, -0.062714, -0.068261, 0.006661, -0.0, 0.433046, -0.006714, -0.007102, -0.010081, -0.011054, 0.0, -0.132574, -0.00492, 0.023899, 0.449667, 0.004977, -0.0, -0.05161, 0.002208, -0.007581, -0.101665, -0.0, 0.053345, -0.244737, -0.0, 0.010812, 0.065098, -0.0, 0.062714, -0.068261, -0.0, -0.07153, -0.253687, -0.0, -0.012292, 0.046106, -0.0, -0.029215, -0.032608, -0.006661, 0.0, 0.433046, 0.006714, -0.007102, -0.010081, 0.011054, 0.0, -0.132574, 0.00492, 0.023899, 0.449667, -0.004977, 0.0, -0.05161, -0.002208, -0.007581, -0.101665, -0.0, 0.07153, -0.253687, -0.0, 0.012292, 0.046106, -0.0, 0.029215, -0.032608, -0.0, 0.0, -0.052623]]}, "free_energy": -184.79946275, "key_value_pairs": {"adsorption_surface_energy": -164.302, "adsorption_atomic_energy": -1.532, "absorption_structural_energy": -184.799, "absorption_energy": -18.966, "layer_distance": 1.177, "delta_charge_bader": 0.864, "dipole_bader": 4.885, "delta_charge_hirf": 0.95, "dipole_hirf": 5.37, "index": "(110)", "absorped_atom": "O", "absorped_pos": "b2"}, "magmom": 5.98e-05, "mtime": 25.931269789413133, "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, 1.28451, 0.0, 2.57216, 3.82804, 0.0, 10.27435, 6.32855, 1.8166, 1.28454, 0.0, 1.82131, 3.85701, 2.56509, 1.8029, 1.28454, 5.16652, 1.8166, 3.85361, 0.0, 1.81742, 1.28454, 2.57236, 1.82318, 3.84791, 5.16467, 0.0, 2.56908, 1.28451, 0.0, 10.27322, 3.82804, 0.0, 2.57103, 6.32855, 3.6332, 0.0, 1.28451, 3.6332, 2.56962, 3.8323, 3.6332, 0.02203, 6.31213, 5.4498, 1.28454, 0.0, 5.44509, 3.85701, 2.56509, 5.4635, 1.28454, 5.16652, 5.4498, 3.85361, 0.0, 5.44898, 1.28454, 2.57236, 5.44322, 3.84791, 5.16467, 3.6332, 2.56908, 1.28451, 3.6332, 10.27575, 3.8323, 3.6332, 2.54705, 6.31213, 0.0, 5.13815, 1.28451, 0.0, 7.7081, 3.83246, 0.0, 5.13422, 6.31656, 1.8166, 6.42269, 0.0, 1.82131, 8.98836, 2.56509, 1.8169, 6.42269, 5.15114, 1.8166, 8.99176, 0.0, 1.82768, 6.42269, 2.56962, 1.82318, 8.99746, 5.16467, 0.0, 7.70723, 1.28451, 0.0, 5.13727, 3.83246, 0.0, 7.71116, 6.31656, 3.6332, 5.13815, 1.28451, 3.6332, 7.71306, 3.86672, 3.6332, 5.05066, 6.45237, 5.4498, 6.42269, 0.0, 5.44509, 8.98836, 2.56509, 5.4495, 6.42269, 5.15114, 5.4498, 8.99176, 0.0, 5.43872, 6.42269, 2.56962, 5.44322, 8.99746, 5.16467, 3.6332, 7.70723, 1.28451, 3.6332, 5.13232, 3.86672, 3.6332, 7.79472, 6.45237, 3.6332, 6.42269, 7.62942]]}, "stress": {"__ndarray__": [[6], "float64", [0.020951965946949366, 0.013301960422664533, 0.006926059122282756, -0.0, -0.0, -0.0]]}, "unique_id": "3d4c4e1d9eb00d31063a9ecd511758c2", "user": "hecc"}, "ids": [1], "nextid": 2}