{"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": [37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54]}}], "ctime": 23.771454392394098, "energy": -168.23037139, "forces": {"__ndarray__": [[55, 3], "float64", [0.0, 0.0, 0.001341, 0.002425, 0.002425, -0.000186, 0.000184, 0.0, -0.004656, 0.002425, -0.002425, -0.000186, 0.0, 0.000184, -0.004656, 0.0, 0.0, -0.004072, 0.0, -0.000184, -0.004656, -0.002425, 0.002425, -0.000186, -0.000184, 0.0, -0.004656, -0.002425, -0.002425, -0.000186, 0.000457, 0.0, -0.000731, 0.000986, 0.000986, 0.003976, 0.000986, -0.000986, 0.003976, -0.000457, 0.0, -0.000731, -0.000986, 0.000986, 0.003976, -0.000986, -0.000986, 0.003976, 0.0, 0.0, 0.00161, 0.0, 0.000457, -0.000731, 0.0, -0.000457, -0.000731, 0.000681, 0.000681, -0.003322, 0.001948, 0.0, -0.001458, 0.000681, -0.000681, -0.003322, 0.0, 0.001948, -0.001458, 0.0, 0.0, 0.008331, 0.0, -0.001948, -0.001458, -0.000681, 0.000681, -0.003322, -0.001948, 0.0, -0.001458, -0.000681, -0.000681, -0.003322, 0.000308, 0.0, 0.004707, 0.00049, 0.00049, 0.002125, 0.00049, -0.00049, 0.002125, -0.000308, 0.0, 0.004707, -0.00049, 0.00049, 0.002125, -0.00049, -0.00049, 0.002125, 0.0, 0.0, 0.001289, 0.0, 0.000308, 0.004707, 0.0, -0.000308, 0.004707, -0.008398, -0.008398, -0.271342, -0.017439, 0.0, -0.269456, -0.008398, 0.008398, -0.271342, 0.0, -0.017439, -0.269456, 0.0, 0.0, -0.269463, 0.0, 0.017439, -0.269456, 0.008398, -0.008398, -0.271342, 0.017439, 0.0, -0.269456, 0.008398, 0.008398, -0.271342, -0.005009, 0.0, 0.270691, 0.001394, 0.001394, 0.269404, 0.001394, -0.001394, 0.269404, 0.005009, 0.0, 0.270691, -0.001394, 0.001394, 0.269404, -0.001394, -0.001394, 0.269404, 0.0, 0.0, 0.261957, 0.0, -0.005009, 0.270691, 0.0, 0.005009, 0.270691]]}, "free_energy": -168.26625199, "key_value_pairs": {"str_E": -168.23037, "slab_E": -165.0637, "atom_E": -0.29886761, "ads_E": -2.8678023899999823, "distance": 1.61951, "Dipole_val": -2.69588, "plane_index": 100, "ads_site": "2f"}, "magmom": -3.3e-06, "mtime": 24.982294758400727, "numbers": {"__ndarray__": [[55], "int32", [3, 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]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[55, 3], "float64", [0.0, 0.0, 13.38435, 1.50024, 1.50024, 11.76485, 1.48927, 4.44768, 11.7372, 1.50024, 7.39512, 11.76485, 4.44768, 1.48927, 11.7372, 4.44768, 4.44768, 11.73229, 4.44768, 7.40609, 11.7372, 7.39512, 1.50024, 11.76485, 7.40609, 4.44768, 11.7372, 7.39512, 7.39512, 11.76485, 2.96482, 0.0, 9.72415, 2.96906, 2.96906, 9.70533, 2.96906, 5.92629, 9.70533, 5.93053, 0.0, 9.72415, 5.92629, 2.96906, 9.70533, 5.92629, 5.92629, 9.70533, 0.0, 0.0, 9.73135, 0.0, 2.96482, 9.72415, 0.0, 5.93053, 9.72415, 1.48195, 1.48195, 7.67513, 1.48122, 4.44768, 7.66264, 1.48195, 7.41341, 7.67513, 4.44768, 1.48122, 7.66264, 4.44768, 4.44768, 7.63663, 4.44768, 7.41413, 7.66264, 7.41341, 1.48195, 7.67513, 7.41413, 4.44768, 7.66264, 7.41341, 7.41341, 7.67513, 2.96179, 0.0, 5.61353, 2.96147, 2.96147, 5.60547, 2.96147, 5.93388, 5.60547, 5.93357, 0.0, 5.61353, 5.93388, 2.96147, 5.60547, 5.93388, 5.93388, 5.60547, 0.0, 0.0, 5.61429, 0.0, 2.96179, 5.61353, 0.0, 5.93357, 5.61353, 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]]}, "stress": {"__ndarray__": [[6], "float64", [0.01127431256048447, 0.01127431256048447, 0.002023428602010968, -0.0, -0.0, -0.0]]}, "unique_id": "bdc5e09c44ce57f308979cd83bf8b93c", "user": "hecc"}, "ids": [1], "nextid": 2}