{"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": 23.7714548258509, "energy": -116.36185372, "forces": {"__ndarray__": [[46, 3], "float64", [0.0, -0.0, -0.000208, -0.002123, 0.002832, 0.000931, -0.003514, 0.000422, 0.000931, 0.001392, -0.003254, 0.000931, 0.0, 0.0, 0.001813, 0.003514, 0.000422, 0.000931, -0.001392, -0.003254, 0.000931, 0.002123, 0.002832, 0.000931, 0.0, 0.0, 0.006266, -0.005472, -0.003159, -0.006122, -0.005758, 0.003324, 0.006481, -0.0, 0.006318, -0.006122, 0.0, -0.006649, 0.006481, 0.005758, 0.003324, 0.006481, -0.004023, 0.002322, 0.008559, 0.005472, -0.003159, -0.006122, 0.0, -0.004645, 0.008559, 0.004023, 0.002322, 0.008559, -0.000167, -9.6e-05, -0.002747, 0.0, 0.000193, -0.002747, 0.003661, -0.002114, -0.005418, 0.000167, -9.6e-05, -0.002747, -0.004219, -0.002436, 0.00099, 0.0, 0.004872, 0.00099, 0.0, 0.004228, -0.005418, 0.004219, -0.002436, 0.00099, -0.003661, -0.002114, -0.005418, 0.0, -0.0, 0.024824, 0.000572, 0.000182, 0.014619, 0.000129, -0.000586, 0.014619, 0.000443, 0.000405, 0.014619, -0.0, -0.0, 0.025038, -0.000129, -0.000586, 0.014619, -0.000443, 0.000405, 0.014619, -0.000572, 0.000182, 0.014619, 0.0, 0.0, 0.015618, 0.000567, 0.000328, -0.019708, -0.000902, 0.000521, -0.019178, 0.0, -0.000655, -0.019708, 0.0, -0.001041, -0.019178, 0.000902, 0.000521, -0.019178, -0.002242, 0.001294, -0.020513, -0.000567, 0.000328, -0.019708, 0.0, -0.002589, -0.020513, 0.002242, 0.001294, -0.020513, -0.0, 0.0, 0.006317]]}, "free_energy": -116.3626355, "key_value_pairs": {"str_E": -116.36185, "slab_E": -116.31755, "atom_E": -0.025496589, "ads_E": -0.01880341100000689, "distance": 3.75131, "Dipole_val": -0.0976206, "plane_index": 111, "ads_site": "0t"}, "magmom": 3e-07, "mtime": 25.06724645005107, "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, 18]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[46, 3], "float64", [4.40005, 2.54037, 11.50499, 5.86828, 5.08036, 11.51308, 7.33453, 7.61997, 11.51308, 7.33386, 2.5419, 11.51308, 8.80011, 5.08075, 11.51796, 10.26569, 7.61997, 11.51308, 10.26636, 2.5419, 11.51308, 11.73194, 5.08036, 11.51308, 0.0, 0.0, 11.51418, 1.46788, 0.84748, 9.11476, 2.93333, 3.38718, 9.10955, 4.40006, 5.92616, 9.11476, 4.40005, 0.84674, 9.10955, 5.86677, 3.38718, 9.10955, 7.33427, 5.92705, 9.10885, 7.33223, 0.84748, 9.11476, 8.80011, 3.38814, 9.10885, 10.26595, 5.92705, 9.10885, 2.93329, 1.69354, 6.71117, 4.40006, 4.23404, 6.71117, 5.865, 6.77533, 6.71307, 5.86682, 1.69354, 6.71117, 7.33274, 4.23356, 6.70991, 8.80011, 6.77513, 6.70991, 8.80011, 1.69157, 6.71307, 10.26749, 4.23356, 6.70991, 11.73522, 6.77533, 6.71307, 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, 15.26927]]}, "stress": {"__ndarray__": [[6], "float64", [0.005841010209802708, 0.005841010209802708, -0.00022809595100540368, -0.0, -0.0, -0.0]]}, "unique_id": "440c355206e79d30c308a0054a16ae28", "user": "hecc"}, "ids": [1], "nextid": 2}