{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.80011, 0.0, 0.0, 0.0, 12.445235, 0.0, 0.0, 0.0, 32.26707]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71]}}], "ctime": 23.771454665097803, "energy": -186.46561101, "forces": {"__ndarray__": [[73, 3], "float64", [-0.001606, -0.000358, -0.002232, -0.001367, -0.0, -0.007426, -0.001606, 0.000358, -0.002232, 0.001606, -0.000358, -0.002232, 0.001367, -0.0, -0.007426, 0.001606, 0.000358, -0.002232, 0.0, 0.001551, -0.003391, 0.0, -0.0, -0.005207, 0.0, -0.001551, -0.003391, 0.0, -0.0, -0.002034, 0.0, -0.003062, -0.00065, 0.0, 0.003062, -0.00065, 0.00205, -0.0, -0.00101, -0.002125, -0.001262, -0.004794, -0.002125, 0.001262, -0.004794, -0.00205, -0.0, -0.00101, 0.002125, -0.001262, -0.004794, 0.002125, 0.001262, -0.004794, -0.002586, -0.000911, -2.8e-05, -0.001054, -0.0, -0.003519, -0.002586, 0.000911, -2.8e-05, 0.002586, -0.000911, -2.8e-05, 0.001054, -0.0, -0.003519, 0.002586, 0.000911, -2.8e-05, 0.0, -0.002061, -0.003811, 0.0, -0.0, 0.00156, 0.0, 0.002061, -0.003811, 0.0, -0.0, -0.000123, 0.0, -0.003095, -0.003245, 0.0, 0.003095, -0.003245, 0.001141, -0.0, -0.00046, -0.004761, 0.000703, -0.000985, -0.004761, -0.000703, -0.000985, -0.001141, -0.0, -0.00046, 0.004761, 0.000703, -0.000985, 0.004761, -0.000703, -0.000985, 0.011689, 0.009547, -0.016458, -0.016543, -0.0, -0.009286, 0.011689, -0.009547, -0.016458, -0.011689, 0.009547, -0.016458, 0.016543, -0.0, -0.009286, -0.011689, -0.009547, -0.016458, 0.0, 0.016361, 0.013328, 0.0, -0.0, 0.002609, 0.0, -0.016361, 0.013328, 0.0, -0.0, 0.094437, 0.0, -0.002692, 0.005584, 0.0, 0.002692, 0.005584, -0.009592, -0.0, -0.015654, 0.003135, 0.006335, -0.00281, 0.003135, -0.006335, -0.00281, 0.009592, -0.0, -0.015654, -0.003135, 0.006335, -0.00281, -0.003135, -0.006335, -0.00281, 0.010817, 0.0055, -0.262009, -0.001382, -0.0, -0.250666, 0.010817, -0.0055, -0.262009, -0.010817, 0.0055, -0.262009, 0.001382, -0.0, -0.250666, -0.010817, -0.0055, -0.262009, 0.0, -0.008072, -0.240041, 0.0, -0.0, -0.256778, 0.0, 0.008072, -0.240041, 0.0, -0.0, 0.255205, 0.0, -0.004834, 0.26427, 0.0, 0.004834, 0.26427, -0.017025, -0.0, 0.270704, -0.00413, 0.009139, 0.259902, -0.00413, -0.009139, 0.259902, 0.017025, -0.0, 0.270704, 0.00413, 0.009139, 0.259902, 0.00413, -0.009139, 0.259902, 0.0, -0.0, -0.001467]]}, "free_energy": -186.47112084, "key_value_pairs": {"str_E": -186.46561, "slab_E": -183.62805, "atom_E": -1.1170954, "ads_E": -1.7204645999999963, "distance": 0.431324, "Dipole_val": -0.102102, "plane_index": 110, "ads_site": "2f"}, "magmom": 5.4e-06, "mtime": 25.066612904854455, "numbers": {"__ndarray__": [[73], "int32", [47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 1]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[73, 3], "float64", [0.73457, 4.09746, 11.52124, 0.73784, 8.29683, 11.5175, 0.73457, 0.05095, 11.52124, 3.66548, 4.09746, 11.52124, 3.66221, 8.29683, 11.5175, 3.66548, 0.05095, 11.52124, 6.60008, 4.12189, 11.50726, 6.60008, 8.29683, 11.51149, 6.60008, 0.02652, 11.50726, 2.20003, 2.07421, 10.16062, 2.20003, 6.20938, 10.1932, 2.20003, 10.38426, 10.1932, 5.15523, 2.07421, 10.11457, 5.12113, 6.20486, 10.20755, 5.12113, 10.38879, 10.20755, 8.04494, 2.07421, 10.11457, 8.07903, 6.20486, 10.20755, 8.07903, 10.38879, 10.20755, 0.73321, 4.16252, 8.63486, 0.73143, 8.29683, 8.65445, 0.73321, 12.43112, 8.63486, 3.66684, 4.16252, 8.63486, 3.66863, 8.29683, 8.65445, 3.66684, 12.43112, 8.63486, 6.60008, 4.17518, 8.63384, 6.60008, 8.29683, 8.66673, 6.60008, 12.41846, 8.63384, 2.20003, 2.07421, 7.23269, 2.20003, 6.23349, 7.19612, 2.20003, 10.36015, 7.19612, 5.13374, 2.07421, 7.18781, 5.13456, 6.2356, 7.20227, 5.13456, 10.35805, 7.20227, 8.06643, 2.07421, 7.18781, 8.06561, 6.2356, 7.20227, 8.06561, 10.35805, 7.20227, 0.73334, 4.14841, 5.72008, 0.73334, 8.29683, 5.72008, 0.73334, 0.0, 5.72008, 3.66672, 4.14841, 5.72008, 3.66672, 8.29683, 5.72008, 3.66672, 0.0, 5.72008, 6.60008, 4.14841, 5.72008, 6.60008, 8.29683, 5.72008, 6.60008, 0.0, 5.72008, 2.20003, 2.07421, 4.25338, 2.20003, 6.22262, 4.25338, 2.20003, 10.37103, 4.25338, 5.13339, 2.07421, 4.25338, 5.13339, 6.22262, 4.25338, 5.13339, 10.37103, 4.25338, 8.06677, 2.07421, 4.25338, 8.06677, 6.22262, 4.25338, 8.06677, 10.37103, 4.25338, 0.73334, 4.14841, 2.78671, 0.73334, 8.29683, 2.78671, 0.73334, 0.0, 2.78671, 3.66672, 4.14841, 2.78671, 3.66672, 8.29683, 2.78671, 3.66672, 0.0, 2.78671, 6.60008, 4.14841, 2.78671, 6.60008, 8.29683, 2.78671, 6.60008, 0.0, 2.78671, 2.20003, 2.07421, 1.32001, 2.20003, 6.22262, 1.32001, 2.20003, 10.37103, 1.32001, 5.13339, 2.07421, 1.32001, 5.13339, 6.22262, 1.32001, 5.13339, 10.37103, 1.32001, 8.06677, 2.07421, 1.32001, 8.06677, 6.22262, 1.32001, 8.06677, 10.37103, 1.32001, 2.20003, 2.07421, 11.95256]]}, "stress": {"__ndarray__": [[6], "float64", [0.005124122954622007, 0.004021841235445395, 0.0013162531350301428, -0.0, -0.0, -0.0]]}, "unique_id": "2346f923134813c0c000ecaf11bcd292", "user": "hecc"}, "ids": [1], "nextid": 2}