{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.80011, 0.0, 0.0, 4.400055, 7.621119, 0.0, 0.0, 0.0, 33.531212]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44]}}], "ctime": 23.77145482369437, "energy": -119.81873905, "forces": {"__ndarray__": [[46, 3], "float64", [0.0, -0.0, 0.003106, -0.000302, 0.000703, 0.00106, -0.00076, -9e-05, 0.00106, 0.000458, -0.000613, 0.00106, 0.0, 0.0, -0.003407, 0.00076, -9e-05, 0.00106, -0.000458, -0.000613, 0.00106, 0.000302, 0.000703, 0.00106, 0.0, 0.0, -0.003502, 0.000422, 0.000244, -0.00101, 0.001512, -0.000873, 0.003332, 0.0, -0.000487, -0.00101, 0.0, 0.001746, 0.003332, -0.001512, -0.000873, 0.003332, -0.000953, 0.00055, -0.000244, -0.000422, 0.000244, -0.00101, 0.0, -0.0011, -0.000244, 0.000953, 0.00055, -0.000244, -1.1e-05, -6e-06, 0.002632, 0.0, 1.3e-05, 0.002632, -0.000608, 0.000351, 0.001208, 1.1e-05, -6e-06, 0.002632, 0.002933, 0.001694, 0.001548, 0.0, -0.003387, 0.001548, 0.0, -0.000702, 0.001208, -0.002933, 0.001694, 0.001548, 0.000608, 0.000351, 0.001208, 0.0, 0.0, -0.008726, 0.032852, 0.017716, -0.014313, 0.001084, -0.037309, -0.014313, 0.031769, 0.019593, -0.014313, 0.0, 0.0, -0.023189, -0.001084, -0.037309, -0.014313, -0.031769, 0.019593, -0.014313, -0.032852, 0.017716, -0.014313, 0.0, 0.0, -0.006591, 0.027134, 0.015666, 0.027026, 0.036099, -0.020842, -0.02054, -0.0, -0.031332, 0.027026, -0.0, 0.041684, -0.02054, -0.036099, -0.020842, -0.02054, 0.003686, -0.002128, 0.027349, -0.027134, 0.015666, 0.027026, 0.0, 0.004256, 0.027349, -0.003686, -0.002128, 0.027349, 0.0, -0.0, -0.002081]]}, "free_energy": -119.82040467, "key_value_pairs": {"str_E": -119.81874, "slab_E": -116.31755, "atom_E": -0.94462243, "ads_E": -2.5565675700000083, "distance": 2.00946, "Dipole_val": 1.91354, "plane_index": 111, "ads_site": "0t"}, "magmom": -7.1e-06, "mtime": 25.178964571982902, "numbers": {"__ndarray__": [[46], "int32", [47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 16]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[46, 3], "float64", [4.40005, 2.54037, 11.26892, 5.8679, 5.07508, 11.54482, 2.93885, 0.00183, 11.54482, 7.3291, 2.54421, 11.54482, 8.80011, 5.08075, 11.51917, 5.86126, 0.00183, 11.54482, 1.47101, 2.54421, 11.54482, 2.93221, 5.07508, 11.54482, 0.0, 0.0, 11.48721, 1.48209, 0.85568, 9.12958, 2.91828, 3.39587, 9.04258, 4.40006, 5.90975, 9.12958, 4.40005, 0.82936, 9.04258, 5.88183, 3.39587, 9.04258, 7.32401, 5.93297, 9.15317, 7.31802, 0.85568, 9.12958, 8.80011, 3.3763, 9.15317, 10.27621, 5.93297, 9.15317, 2.92506, 1.68879, 6.68225, 4.40006, 4.24355, 6.68225, 5.86538, 6.77511, 6.72659, 5.87505, 1.68879, 6.68225, 7.34428, 4.24022, 6.71551, 8.80011, 6.7618, 6.71551, 8.80011, 1.69201, 6.72659, 10.25595, 4.24022, 6.71551, 11.73484, 6.77511, 6.72659, 4.40005, 2.54037, 4.31114, 5.86674, 5.08075, 4.31114, 2.93337, 0.0, 4.31114, 7.33343, 2.54037, 4.31114, 8.80011, 5.08075, 4.31114, 5.86674, 0.0, 4.31114, 1.46668, 2.54037, 4.31114, 2.93337, 5.08075, 4.31114, 0.0, 0.0, 4.31114, 1.46668, 0.84679, 1.91607, 2.93337, 3.38716, 1.91607, 4.40006, 5.92754, 1.91607, 4.40005, 0.84679, 1.91607, 5.86673, 3.38716, 1.91607, 7.33342, 5.92754, 1.91607, 7.33343, 0.84679, 1.91607, 8.80011, 3.38716, 1.91607, 10.2668, 5.92754, 1.91607, 4.40005, 2.54037, 13.55428]]}, "stress": {"__ndarray__": [[6], "float64", [0.005285054025923782, 0.005285054025923782, 0.00026832871883084714, -0.0, -0.0, -0.0]]}, "unique_id": "8c3ef9b5ced8e7fe5c920661dc462481", "user": "hecc"}, "ids": [1], "nextid": 2}