{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.895353, 0.0, 0.0, 0.0, 8.895353, 0.0, 0.0, 0.0, 33.546478]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53]}}], "ctime": 23.771454425627194, "energy": -169.43580289, "forces": {"__ndarray__": [[55, 3], "float64", [-0.001389, -0.0, -0.001846, 0.001094, -0.001638, -0.000497, 0.001094, 0.001638, -0.000497, -0.0, -0.0, -0.001379, -0.0, -4.9e-05, -0.00073, -0.0, 4.9e-05, -0.00073, 0.001389, -0.0, -0.001846, -0.001094, -0.001638, -0.000497, -0.001094, 0.001638, -0.000497, -0.001442, 0.001086, -0.003109, -0.001442, -0.001086, -0.003109, -0.001331, 0.0, -0.003321, 0.001442, 0.001086, -0.003109, 0.001442, -0.001086, -0.003109, 0.001331, 0.0, -0.003321, -0.0, 0.004311, -0.001051, -0.0, -0.004311, -0.001051, -0.0, -0.0, -0.00212, 0.002343, -0.0, 0.000986, 0.000772, 0.002886, -4.6e-05, 0.000772, -0.002886, -4.6e-05, -0.0, -0.0, -0.000321, -0.0, -0.000694, 0.000683, -0.0, 0.000694, 0.000683, -0.002343, -0.0, 0.000986, -0.000772, 0.002886, -4.6e-05, -0.000772, -0.002886, -4.6e-05, 0.000541, 0.004065, -0.003242, 0.000541, -0.004065, -0.003242, -0.001569, -0.0, -0.001319, -0.000541, 0.004065, -0.003242, -0.000541, -0.004065, -0.003242, 0.001569, -0.0, -0.001319, -0.0, -0.001147, -0.00069, -0.0, 0.001147, -0.00069, -0.0, -0.0, -0.000138, 0.009206, -0.0, -0.269172, -0.005047, 0.018092, -0.270809, -0.005047, -0.018092, -0.270809, -0.0, -0.0, -0.242091, -0.0, -0.005696, -0.271358, -0.0, 0.005696, -0.271358, -0.009206, -0.0, -0.269172, 0.005047, 0.018092, -0.270809, 0.005047, -0.018092, -0.270809, 0.005218, 0.001054, 0.272606, 0.005218, -0.001054, 0.272606, 0.006016, -0.0, 0.279504, -0.005218, 0.001054, 0.272606, -0.005218, -0.001054, 0.272606, -0.006016, -0.0, 0.279504, -0.0, 0.000908, 0.264381, -0.0, -0.000908, 0.264381, -0.0, -0.0, 0.278635, -0.0, -0.0, -0.004332]]}, "free_energy": -169.4904829, "key_value_pairs": {"str_E": -169.4358, "slab_E": -165.0637, "atom_E": -0.94462243, "ads_E": -3.427477569999989, "distance": 1.61014, "Dipole_val": 0.876641, "plane_index": 100, "ads_site": "1b"}, "magmom": 9e-07, "mtime": 24.98384947895733, "numbers": {"__ndarray__": [[55], "int32", [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, 79, 79, 79, 79, 79, 79, 79, 79, 79, 16]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[55, 3], "float64", [1.66337, 1.48256, 11.90216, 1.48857, 4.49288, 11.72122, 1.48857, 7.36759, 11.72122, 4.44768, 1.48256, 11.69038, 4.44768, 4.45187, 11.69074, 4.44768, 7.4086, 11.69074, 7.23198, 1.48256, 11.90216, 7.40679, 4.49288, 11.72122, 7.40679, 7.36759, 11.72122, 2.92974, 0.01602, 9.72108, 2.92974, 2.94909, 9.72108, 2.9681, 5.93024, 9.68506, 5.96561, 0.01602, 9.72108, 5.96561, 2.94909, 9.72108, 5.92725, 5.93024, 9.68506, 0.0, 0.03773, 9.7553, 0.0, 2.92739, 9.7553, 0.0, 5.93024, 9.69801, 1.47686, 1.48256, 7.66607, 1.47595, 4.44374, 7.66498, 1.47595, 7.41673, 7.66498, 4.44768, 1.48256, 7.6541, 4.44768, 4.43107, 7.66923, 4.44768, 7.4294, 7.66923, 7.4185, 1.48256, 7.66607, 7.4194, 4.44374, 7.66498, 7.4194, 7.41673, 7.66498, 2.96254, 8.89148, 5.61106, 2.96254, 2.96898, 5.61106, 2.96736, 5.93024, 5.61256, 5.93282, 8.89148, 5.61106, 5.93282, 2.96898, 5.61106, 5.92799, 5.93024, 5.61256, 0.0, 0.00297, 5.61027, 0.0, 2.96215, 5.61027, 0.0, 5.93024, 5.60806, 1.48256, 1.48256, 3.56431, 1.48256, 4.44768, 3.56431, 1.48256, 7.41279, 3.56431, 4.44768, 1.48256, 3.56431, 4.44768, 4.44768, 3.56431, 4.44768, 7.41279, 3.56431, 7.41279, 1.48256, 3.56431, 7.41279, 4.44768, 3.56431, 7.41279, 7.41279, 3.56431, 2.96511, 0.0, 1.46766, 2.96511, 2.96511, 1.46766, 2.96511, 5.93024, 1.46766, 5.93024, 0.0, 1.46766, 5.93024, 2.96511, 1.46766, 5.93024, 5.93024, 1.46766, 0.0, 0.0, 1.46766, 0.0, 2.96511, 1.46766, 0.0, 5.93024, 1.46766, 0.0, 1.48256, 13.5123]]}, "stress": {"__ndarray__": [[6], "float64", [0.009942137335674197, 0.010827813722146157, 0.0021040564168991276, -0.0, -0.0, -0.0]]}, "unique_id": "cff3cedce919165aeb7e5ccfe415a0b9", "user": "hecc"}, "ids": [1], "nextid": 2}