{"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": [37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54]}}], "ctime": 23.77145486263446, "energy": -190.59782714, "forces": {"__ndarray__": [[55, 3], "float64", [-0.0, -0.0, 0.007452, 0.0, -0.0, -0.008886, -0.0, 0.000402, 0.00081, -0.0, -0.000402, 0.00081, 0.000402, -0.0, 0.00081, -0.001926, -0.001926, 0.003519, -0.001926, 0.001926, 0.003519, -0.000402, 0.0, 0.00081, 0.001926, -0.001926, 0.003519, 0.001926, 0.001926, 0.003519, 0.000142, -0.000142, -0.003113, 0.000142, 0.000142, -0.003113, 0.001003, 0.0, 0.000333, -0.0, -0.001003, 0.000333, -0.0, 0.001003, 0.000333, -0.0, 0.0, 0.003063, -0.000142, -0.000142, -0.003113, -0.000142, 0.000142, -0.003113, -0.001003, -0.0, 0.000333, -0.0, 0.0, -0.004812, -0.0, 0.001662, -0.002582, -0.0, -0.001662, -0.002582, 0.001662, 0.0, -0.002582, -0.000385, -0.000385, -0.001177, -0.000385, 0.000385, -0.001177, -0.001662, -0.0, -0.002582, 0.000385, -0.000385, -0.001177, 0.000385, 0.000385, -0.001177, 0.000764, -0.000764, -0.00057, 0.000764, 0.000764, -0.00057, 1.3e-05, 0.0, -0.002977, -0.0, -1.3e-05, -0.002977, -0.0, 1.3e-05, -0.002977, 0.0, -0.0, 0.001665, -0.000764, -0.000764, -0.00057, -0.000764, 0.000764, -0.00057, -1.3e-05, 0.0, -0.002977, -0.0, 0.0, -0.172954, -0.0, -0.00015, -0.171619, 0.0, 0.00015, -0.171619, -0.00015, -0.0, -0.171619, -0.000686, -0.000686, -0.171493, -0.000686, 0.000686, -0.171493, 0.00015, -0.0, -0.171619, 0.000686, -0.000686, -0.171493, 0.000686, 0.000686, -0.171493, 0.000734, -0.000734, 0.174365, 0.000734, 0.000734, 0.174365, 0.000779, 0.0, 0.174454, -0.0, -0.000779, 0.174454, 0.0, 0.000779, 0.174454, 0.0, -0.0, 0.174671, -0.000734, -0.000734, 0.174365, -0.000734, 0.000734, 0.174365, -0.000779, 0.0, 0.174454]]}, "free_energy": -190.60773758, "key_value_pairs": {"str_E": -190.59783, "slab_E": -190.59214, "atom_E": -0.025496589, "ads_E": 0.019806589000012906, "distance": -3.91025, "Dipole_val": -0.0535093, "plane_index": 100, "ads_site": "0t"}, "magmom": 1.62e-05, "mtime": 25.1493520448617, "numbers": {"__ndarray__": [[55], "int32", [18, 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]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[55, 3], "float64", [1.28552, 1.28552, 14.26331, 1.28552, 1.28552, 10.35306, 1.28552, 3.85691, 10.34987, 1.28552, 6.4272, 10.34987, 3.85691, 1.28552, 10.34987, 3.85707, 3.85707, 10.34816, 3.85707, 6.42704, 10.34816, 6.4272, 1.28552, 10.34987, 6.42704, 3.85707, 10.34816, 6.42704, 6.42704, 10.34816, 2.5707, 0.00032, 8.58208, 2.5707, 2.5707, 8.58208, 2.57075, 5.14206, 8.58021, 5.14206, 0.00028, 8.58021, 5.14206, 2.57075, 8.58021, 5.14206, 5.14206, 8.57874, 0.00032, 0.00032, 8.58208, 0.00032, 2.5707, 8.58208, 0.00028, 5.14206, 8.58021, 1.28552, 1.28552, 6.7496, 1.28552, 3.85583, 6.74921, 1.28552, 6.42828, 6.74921, 3.85583, 1.28552, 6.74921, 3.8562, 3.8562, 6.74885, 3.8562, 6.42791, 6.74885, 6.42828, 1.28552, 6.74921, 6.42791, 3.8562, 6.74885, 6.42791, 6.42791, 6.74885, 2.57094, 8e-05, 4.9198, 2.57094, 2.57094, 4.9198, 2.57099, 5.14206, 4.92041, 5.14206, 3e-05, 4.92041, 5.14206, 2.57099, 4.92041, 5.14206, 5.14206, 4.91978, 8e-05, 8e-05, 4.9198, 8e-05, 2.57094, 4.9198, 3e-05, 5.14206, 4.92041, 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]]}, "stress": {"__ndarray__": [[6], "float64", [0.009215706813040023, 0.009215706813040023, 0.0021024024169807687, 0.0, -0.0, -0.0]]}, "unique_id": "1fa892d308d89832bf8e30983e1323e8", "user": "hecc"}, "ids": [1], "nextid": 2}