{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.713081, 0.0, 0.0, 0.0, 7.713081, 0.0, 0.0, 0.0, 29.087848]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53]}}], "ctime": 23.771454841066355, "energy": -196.03474674, "forces": {"__ndarray__": [[55, 3], "float64", [-0.001061, 0.001061, -0.006546, -0.001061, -0.001061, -0.006546, -0.002123, -0.0, -0.004872, 0.0, 0.002123, -0.004872, 0.0, -0.002123, -0.004872, 0.0, -0.0, -0.005248, 0.001061, 0.001061, -0.006546, 0.001061, -0.001061, -0.006546, 0.002123, 0.0, -0.004872, -0.000954, 0.000954, -0.00578, -0.001571, -0.0, -0.006802, -0.000954, -0.000954, -0.00578, 0.000954, 0.000954, -0.00578, 0.001571, -0.0, -0.006802, 0.000954, -0.000954, -0.00578, 0.0, 0.001571, -0.006802, 0.0, -0.0, -0.008514, 0.0, -0.001571, -0.006802, 0.0014, -0.0014, -0.006155, 0.0014, 0.0014, -0.006155, 4.2e-05, -0.0, -0.003183, 0.0, -4.2e-05, -0.003183, 0.0, 4.2e-05, -0.003183, 0.0, 0.0, -0.00859, -0.0014, -0.0014, -0.006155, -0.0014, 0.0014, -0.006155, -4.2e-05, -0.0, -0.003183, 0.002891, -0.002891, -0.002343, 0.00282, -0.0, -0.003357, 0.002891, 0.002891, -0.002343, -0.002891, -0.002891, -0.002343, -0.00282, -0.0, -0.003357, -0.002891, 0.002891, -0.002343, 0.0, -0.00282, -0.003357, 0.0, -0.0, -0.001174, 0.0, 0.00282, -0.003357, -0.000604, 0.000604, -0.163944, -0.000604, -0.000604, -0.163944, -0.02869, -0.0, -0.17878, 0.0, 0.02869, -0.17878, 0.0, -0.02869, -0.17878, 0.0, 0.0, -0.200892, 0.000604, 0.000604, -0.163944, 0.000604, -0.000604, -0.163944, 0.02869, -0.0, -0.17878, 0.023783, -0.023783, 0.187862, 0.002175, 0.0, 0.205202, 0.023783, 0.023783, 0.187862, -0.023783, -0.023783, 0.187862, -0.002175, 0.0, 0.205202, -0.023783, 0.023783, 0.187862, 0.0, -0.002175, 0.205202, 0.0, 0.0, 0.185239, 0.0, 0.002175, 0.205202, 0.0, -0.0, -0.006031]]}, "free_energy": -196.03839232, "key_value_pairs": {"str_E": -196.03475, "slab_E": -190.59214, "atom_E": -0.83008219, "ads_E": -4.612527810000002, "distance": 1.36209, "Dipole_val": 0.437797, "plane_index": 100, "ads_site": "1f"}, "magmom": 5.2e-06, "mtime": 25.09360700307731, "numbers": {"__ndarray__": [[55], "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, 29, 29, 29, 29, 29, 29, 14]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[55, 3], "float64", [1.32973, 1.2413, 10.39534, 1.32973, 3.90076, 10.39534, 1.2925, 6.42756, 10.33851, 3.85654, 1.27853, 10.33851, 3.85654, 3.86353, 10.33851, 3.85654, 6.42756, 10.33374, 6.38335, 1.2413, 10.39534, 6.38335, 3.90076, 10.39534, 6.42058, 6.42756, 10.33851, 2.57328, 7.71083, 8.56337, 2.56223, 2.57102, 8.57726, 2.57328, 5.14431, 8.56337, 5.13981, 7.71083, 8.56337, 5.15085, 2.57102, 8.57726, 5.13981, 5.14431, 8.56337, 0.0, 0.00879, 8.57726, 0.0, 2.57102, 8.57314, 0.0, 5.13327, 8.57726, 1.28364, 1.28739, 6.74212, 1.28364, 3.85467, 6.74212, 1.28192, 6.42756, 6.75091, 3.85654, 1.28911, 6.75091, 3.85654, 3.85294, 6.75091, 3.85654, 6.42756, 6.72109, 6.42944, 1.28739, 6.74212, 6.42944, 3.85467, 6.74212, 6.43116, 6.42756, 6.75091, 2.56969, 0.00134, 4.91492, 2.57383, 2.57102, 4.91854, 2.56969, 5.14072, 4.91492, 5.1434, 0.00134, 4.91492, 5.13925, 2.57102, 4.91854, 5.1434, 5.14072, 4.91492, 0.0, 7.71028, 4.91854, 0.0, 2.57102, 4.92252, 0.0, 5.14486, 4.91854, 1.28552, 1.28552, 3.09058, 1.28552, 3.85654, 3.09058, 1.28552, 6.42756, 3.09058, 3.85654, 1.28552, 3.09058, 3.85654, 3.85654, 3.09058, 3.85654, 6.42756, 3.09058, 6.42756, 1.28552, 3.09058, 6.42756, 3.85654, 3.09058, 6.42756, 6.42756, 3.09058, 2.57102, 0.0, 1.27259, 2.57102, 2.57102, 1.27259, 2.57102, 5.14206, 1.27259, 5.14206, 0.0, 1.27259, 5.14206, 2.57102, 1.27259, 5.14206, 5.14206, 1.27259, 0.0, 0.0, 1.27259, 0.0, 2.57102, 1.27259, 0.0, 5.14206, 1.27259, 0.0, 2.57102, 11.75742]]}, "stress": {"__ndarray__": [[6], "float64", [0.008348573950181062, 0.008348573950181062, 0.002983840818756254, -0.0, -0.0, -0.0]]}, "unique_id": "b90055f344ac8a2bf966bcc3a5e64cd1", "user": "hecc"}, "ids": [1], "nextid": 2}