{"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": 23.77145486912393, "energy": -194.71136456, "forces": {"__ndarray__": [[55, 3], "float64", [-0.0, 0.005634, -0.001935, -0.0, -0.005634, -0.001935, 0.0, 0.0, 0.000801, 0.001275, 4.5e-05, -0.003203, 0.001275, -4.5e-05, -0.003203, 0.000384, 0.0, 0.000783, -0.001275, 4.5e-05, -0.003203, -0.001275, -4.5e-05, -0.003203, -0.000384, 0.0, 0.000783, -0.004945, 0.00109, -0.00206, -0.004222, 0.0, -0.003896, -0.004945, -0.00109, -0.00206, 0.0, 0.00297, -0.006201, 0.0, 0.0, -0.004088, -0.0, -0.00297, -0.006201, 0.004945, 0.00109, -0.00206, 0.004222, 0.0, -0.003896, 0.004945, -0.00109, -0.00206, -0.0, -0.001555, 0.008005, 0.0, 0.001555, 0.008005, -0.0, 0.0, 0.006688, -0.000994, -0.003213, 0.002517, -0.000994, 0.003213, 0.002517, -0.002768, 0.0, -0.00021, 0.000994, -0.003213, 0.002517, 0.000994, 0.003213, 0.002517, 0.002768, 0.0, -0.00021, 0.001581, 0.001787, -0.005079, -0.000727, 0.0, -0.006995, 0.001581, -0.001787, -0.005079, -0.0, 0.006504, -0.005071, -0.0, 0.0, -0.010042, 0.0, -0.006504, -0.005071, -0.001581, 0.001787, -0.005079, 0.000727, 0.0, -0.006995, -0.001581, -0.001787, -0.005079, 0.0, -0.010392, -0.1777, -0.0, 0.010392, -0.1777, 0.0, 0.0, -0.184451, 0.000177, 0.026062, -0.17855, 0.000177, -0.026062, -0.17855, 0.016247, 0.0, -0.223169, -0.000177, 0.026062, -0.17855, -0.000177, -0.026062, -0.17855, -0.016247, 0.0, -0.223169, 0.014412, -0.015541, 0.193105, 0.013265, 0.0, 0.191306, 0.014412, 0.015541, 0.193105, 0.0, -0.02674, 0.199323, 0.0, 0.0, 0.215084, -0.0, 0.02674, 0.199323, -0.014412, -0.015541, 0.193105, -0.013265, 0.0, 0.191306, -0.014412, 0.015541, 0.193105, -0.0, 0.0, 0.000606]]}, "free_energy": -194.71573766, "key_value_pairs": {"str_E": -194.71136, "slab_E": -190.59214, "atom_E": -0.34870277, "ads_E": -3.7705172300000127, "distance": 1.22445, "Dipole_val": 0.639952, "plane_index": 100, "ads_site": "2b"}, "magmom": -3.24e-05, "mtime": 25.149451353642142, "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, 5]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[55, 3], "float64", [1.28552, 1.14251, 10.35261, 1.28552, 3.99954, 10.35261, 1.28552, 6.42756, 10.33485, 3.83011, 1.287, 10.36205, 3.83011, 3.85506, 10.36205, 3.84713, 6.42756, 10.33083, 6.45399, 1.287, 10.36205, 6.45399, 3.85506, 10.36205, 6.43697, 6.42756, 10.33083, 2.57915, 7.70745, 8.53883, 2.56471, 2.57102, 8.54521, 2.57915, 5.14769, 8.53883, 5.14206, 0.00927, 8.58795, 5.14206, 2.57102, 8.60279, 5.14206, 5.13278, 8.58795, 7.70495, 7.70745, 8.53883, 0.00632, 2.57102, 8.54521, 7.70495, 5.14769, 8.53883, 1.28552, 1.2796, 6.72865, 1.28552, 3.86246, 6.72865, 1.28552, 6.42756, 6.72457, 3.8658, 1.28959, 6.73479, 3.8658, 3.85247, 6.73479, 3.86887, 6.42756, 6.73797, 6.41831, 1.28959, 6.73479, 6.41831, 3.85247, 6.73479, 6.41524, 6.42756, 6.73797, 2.57494, 7.71094, 4.91263, 2.57256, 2.57102, 4.92112, 2.57494, 5.1442, 4.91263, 5.14206, 7.70936, 4.90827, 5.14206, 2.57102, 4.91243, 5.14206, 5.14577, 4.90827, 7.70916, 7.71094, 4.91263, 7.71155, 2.57102, 4.92112, 7.70916, 5.1442, 4.91263, 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, 1.28552, 2.57102, 11.58651]]}, "stress": {"__ndarray__": [[6], "float64", [0.009400268237892391, 0.007375890926494289, 0.0027132776396583407, -0.0, -0.0, -0.0]]}, "unique_id": "2887b4c5d3ae1dceae9548cf2b068b4d", "user": "hecc"}, "ids": [1], "nextid": 2}