{"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": [28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45]}}], "ctime": 23.77145476354456, "energy": -118.32991142, "forces": {"__ndarray__": [[46, 3], "float64", [-0.0, 0.0, 0.00973, 0.002799, 0.001616, -0.006104, -0.0, -0.003233, -0.006104, 0.003601, -0.002079, -0.00724, -0.002799, 0.001616, -0.006104, 0.002463, 0.001422, -0.007516, -0.0, -0.002844, -0.007516, -0.0, 0.004158, -0.00724, -0.002463, 0.001422, -0.007516, -0.003601, -0.002079, -0.00724, -0.0, 0.0, -0.007909, -0.003251, 0.002897, -0.003933, -0.004135, 0.001367, -0.003933, 0.000883, -0.004264, -0.003933, -0.0, 0.0, -0.002708, 0.004135, 0.001367, -0.003933, -0.000883, -0.004264, -0.003933, 0.003251, 0.002897, -0.003933, 0.0, 0.0, -0.002374, -0.003929, -0.002269, 0.006312, 0.003809, -0.002199, -0.006532, -0.0, 0.004537, 0.006312, 0.0, 0.004398, -0.006532, -0.003809, -0.002199, -0.006532, 0.003554, -0.002052, -0.002495, 0.003929, -0.002269, 0.006312, -0.0, 0.004104, -0.002495, -0.003554, -0.002052, -0.002495, 0.022581, 0.013037, -0.008814, -0.0, -0.026074, -0.008814, 0.022797, -0.013162, 0.001399, -0.022581, 0.013037, -0.008814, 0.0096, 0.005543, 0.001402, -0.0, -0.011085, 0.001402, -0.0, 0.026323, 0.001399, -0.0096, 0.005543, 0.001402, -0.022797, -0.013162, 0.001399, -0.0, 0.0, -0.042591, -0.009712, -0.026021, 0.011036, 0.017679, 0.021421, 0.011036, -0.02739, 0.0046, 0.011036, -0.0, 0.0, 0.027804, -0.017679, 0.021421, 0.011036, 0.02739, 0.0046, 0.011036, 0.009712, -0.026021, 0.011036, -0.0, 0.0, 0.064191]]}, "free_energy": -118.34032336, "key_value_pairs": {"str_E": -118.32991, "slab_E": -116.31755, "atom_E": -0.0394, "ads_E": -1.972960000000001, "distance": 1.42256, "Dipole_val": -0.505278, "plane_index": 111, "ads_site": "2h"}, "magmom": 1.6e-06, "mtime": 25.066823135252577, "numbers": {"__ndarray__": [[46], "int32", [4, 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]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[46, 3], "float64", [1.46668, 0.84679, 12.95185, 4.38892, 2.53394, 11.52929, 5.86674, 5.0936, 11.52929, 7.39015, 7.58837, 11.51789, 7.34456, 2.53394, 11.52929, 8.80135, 5.08146, 11.49184, 10.2668, 7.61969, 11.49184, 10.26679, 2.60587, 11.51789, 11.73224, 5.08146, 11.49184, 13.14344, 7.58837, 11.51789, 1.46668, 0.84679, 9.06745, 2.93111, 3.38058, 9.103, 4.40463, 5.93279, 9.103, 4.39322, 0.84813, 9.103, 5.86673, 3.38716, 9.14335, 7.32885, 5.93279, 9.103, 7.34026, 0.84813, 9.103, 8.80237, 3.38058, 9.103, 10.2668, 5.92754, 9.10251, 2.9421, 1.69862, 6.69024, 4.40408, 4.23163, 6.71903, 5.86674, 6.76425, 6.69024, 5.86674, 1.69823, 6.71903, 7.3294, 4.23163, 6.71903, 8.80079, 6.77394, 6.7051, 8.79138, 1.69862, 6.69024, 10.2668, 4.23474, 6.7051, 11.7328, 6.77394, 6.7051, 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]]}, "stress": {"__ndarray__": [[6], "float64", [0.004297004406769084, 0.004297004406769084, 0.0003780731737912524, -0.0, -0.0, -0.0]]}, "unique_id": "5474d76d257888d90dcc6af0c18cee02", "user": "hecc"}, "ids": [1], "nextid": 2}