{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.895353, 0.0, 0.0, 4.447677, 7.703602, 0.0, 0.0, 0.0, 33.894119]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45]}}], "ctime": 23.771454577153754, "energy": -141.60106374, "forces": {"__ndarray__": [[46, 3], "float64", [0.004739, 0.002736, 0.005608, 0.00038, 0.000219, -0.004819, 0.001536, 0.000167, -0.006227, -0.002348, 0.002041, -0.00791, 0.000913, 0.001247, -0.006227, -0.001924, -0.001111, 0.002303, 4.7e-05, 0.000716, -0.003137, 0.000594, -0.003054, -0.00791, 0.000644, -0.000317, -0.003137, -0.002444, -0.001411, -0.004821, -0.002889, -0.001668, 0.000329, 0.004552, -0.00291, -0.001333, -0.002809, -0.000786, 0.00384, -0.000244, 0.005397, -0.001333, -0.000181, -0.000105, 0.004972, 0.001572, 0.001658, 0.004866, -0.002085, -0.002039, 0.00384, 0.002222, 0.000533, 0.004866, 0.000338, 0.000195, 0.009196, 0.003712, 0.002143, -0.001722, -0.00054, -0.001552, 0.000194, -0.000523, -0.001721, 0.000388, -0.001614, 0.000309, 0.000194, 0.002573, 0.001486, -0.002161, 0.001651, -0.0022, -0.00347, -0.001752, 0.000407, 0.000388, -0.001079, 0.00253, -0.00347, -0.002443, -0.001411, 0.006018, 0.009933, 0.005735, -0.032073, -0.012899, -0.002639, -0.069868, 0.003099, -0.003048, -0.025507, -0.008734, -0.009851, -0.069868, 0.00133, 0.000768, -0.053915, 0.003562, 0.006782, -0.031289, -0.00109, 0.004208, -0.025507, 0.007654, -0.000306, -0.031289, -0.006564, -0.00379, -0.038614, 0.004211, 0.002431, 0.024182, -0.004288, -0.007661, 0.035607, 0.002473, 0.003839, 0.047009, -0.008778, 0.000117, 0.035607, -0.002604, -0.001503, 0.055186, -0.000784, 0.009047, 0.046449, 0.004561, 0.000222, 0.047009, 0.007443, -0.005202, 0.046449, -0.001123, -0.000648, 0.051103]]}, "free_energy": -141.63041507, "key_value_pairs": {"str_E": -141.60106, "slab_E": -138.6846, "atom_E": -0.299, "ads_E": -2.617460000000001, "distance": 1.91452, "Dipole_val": -3.61998, "plane_index": 111, "ads_site": "1b"}, "magmom": 2e-07, "mtime": 25.066650076155952, "numbers": {"__ndarray__": [[46], "int32", [3, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[46, 3], "float64", [2.2339, 1.28974, 13.494, 4.38905, 2.53402, 11.57948, 5.91477, 5.11192, 11.52604, 7.4537, 7.63529, 11.48997, 7.38444, 2.56638, 11.52604, 8.89242, 5.13404, 11.50907, 5.95964, 0.00299, 11.52404, 10.33921, 2.63745, 11.48997, 2.98241, 5.15971, 11.52404, 0.06084, 0.03513, 11.57719, 1.49207, 0.86144, 9.08805, 2.96616, 3.42949, 9.0984, 4.45205, 6.00743, 9.11781, 4.45311, 0.85402, 9.0984, 5.90734, 3.4106, 9.12448, 7.40377, 5.97514, 9.07857, 7.42861, 0.85187, 9.11781, 8.87651, 3.42429, 9.07857, 10.37988, 5.99283, 9.10527, 2.96985, 1.71464, 6.72153, 4.44954, 4.28191, 6.73374, 5.92656, 6.84511, 6.72227, 5.93301, 1.71246, 6.73374, 7.40215, 4.27363, 6.71883, 8.898, 6.84571, 6.72509, 8.89131, 1.70999, 6.72227, 10.37756, 4.28304, 6.72509, 11.86097, 6.84794, 6.73273, 4.44767, 2.56786, 4.3578, 5.93023, 5.13574, 4.3578, 2.96511, 0.0, 4.3578, 7.4128, 2.56786, 4.3578, 8.89536, 5.13574, 4.3578, 5.93024, 0.0, 4.3578, 1.48256, 2.56786, 4.3578, 2.96512, 5.13574, 4.3578, 0.0, 0.0, 4.3578, 1.48256, 0.85595, 1.93681, 2.96511, 3.42382, 1.93681, 4.44768, 5.99169, 1.93681, 4.44767, 0.85595, 1.93681, 5.93023, 3.42382, 1.93681, 7.41279, 5.99169, 1.93681, 7.4128, 0.85595, 1.93681, 8.89535, 3.42382, 1.93681, 10.37792, 5.99169, 1.93681]]}, "stress": {"__ndarray__": [[6], "float64", [0.014838751041148634, 0.014549500783727827, 0.0005282626078873813, -3.894701694551153e-06, -6.747071365079803e-06, 0.0002505029687673246]]}, "unique_id": "b9c88b8c0fec3d07e62bf177424bd316", "user": "hecc"}, "ids": [1], "nextid": 2}