{"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": 23.771528792434204,
 "energy": -198.09408714,
 "forces": {"__ndarray__": [[55, 3], "float64", [5e-06, -5e-06, 0.001669, 5e-06, 5e-06, 0.001669, 0.000271, 0.0, -0.002378, -0.0, -0.000271, -0.002378, -0.0, 0.000271, -0.002378, -0.0, 0.0, -0.006914, -5e-06, -5e-06, 0.001669, -5e-06, 5e-06, 0.001669, -0.000271, 0.0, -0.002378, 0.000301, -0.000301, -0.001668, 0.00306, 0.0, 0.005639, 0.000301, 0.000301, -0.001668, -0.000301, -0.000301, -0.001668, -0.00306, 0.0, 0.005639, -0.000301, 0.000301, -0.001668, -0.0, -0.00306, 0.005639, -0.0, 0.0, 0.008053, -0.0, 0.00306, 0.005639, 0.003599, -0.003599, -0.007214, 0.003599, 0.003599, -0.007214, 0.000933, 0.0, -0.00683, -0.0, -0.000933, -0.00683, -0.0, 0.000933, -0.00683, -0.0, 0.0, -0.009641, -0.003599, -0.003599, -0.007214, -0.003599, 0.003599, -0.007214, -0.000933, 0.0, -0.00683, -0.003424, 0.003424, 0.000689, 0.001187, 0.0, 0.000267, -0.003424, -0.003424, 0.000689, 0.003424, 0.003424, 0.000689, -0.001187, 0.0, 0.000267, 0.003424, -0.003424, 0.000689, -0.0, -0.001187, 0.000267, -0.0, 0.0, 0.007839, -0.0, 0.001187, 0.000267, -0.002421, 0.002421, -0.189533, -0.002421, -0.002421, -0.189533, 0.006299, 0.0, -0.189243, -0.0, -0.006299, -0.189243, -0.0, 0.006299, -0.189243, -0.0, 0.0, -0.249145, 0.002421, 0.002421, -0.189533, 0.002421, -0.002421, -0.189533, -0.006299, 0.0, -0.189243, 0.029071, -0.029071, 0.193456, -0.003141, 0.0, 0.206379, 0.029071, 0.029071, 0.193456, -0.029071, -0.029071, 0.193456, 0.003141, 0.0, 0.206379, -0.029071, 0.029071, 0.193456, -0.0, 0.003141, 0.206379, -0.0, 0.0, 0.19971, -0.0, -0.003141, 0.206379, -0.0, 0.0, 0.005163]]},
 "free_energy": -198.10074738,
 "key_value_pairs": {"str_E": -198.09409, "slab_E": -190.59214, "atom_E": -1.2476334, "ads_E": -6.254316599999994, "distance": 0.259519, "Dipole_val": 0.431093, "plane_index": 100, "ads_site": "f", "no_equ_1": "ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493", "no_equ_2": "ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067", "no_equ_3": "ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762", "no_equ_4": "ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427", "no_equ_5": "ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223", "no_equ_6": "ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915", "no_equ_7": "ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061", "no_equ_8": "ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472", "no_equ_9": "ratio:1.16,dipole:1.37647,distance:1.93205,ads_E:-3.75037", "no_equ_10": "ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339", "no_equ_11": "ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693", "no_equ_12": "ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531", "no_equ_13": "ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632", "no_equ_14": "ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371", "no_equ_15": "ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345", "no_equ_16": "ratio:1.51,dipole:2.9677,distance:5.57616,ads_E:-0.10513", "no_equ_17": "ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025", "no_equ_18": "ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335", "no_equ_19": "ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837", "no_equ_20": "ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715", "no_equ_21": "ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928"},
 "magmom": -3.06e-05,
 "mtime": 24.982303852810006,
 "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, 6]]},
 "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]},
 "positions": {"__ndarray__": [[55, 3], "float64", [1.3351, 1.23593, 10.39736, 1.3351, 3.90613, 10.39736, 1.2963, 6.42756, 10.32411, 3.85654, 1.27473, 10.32411, 3.85654, 3.86733, 10.32411, 3.85654, 6.42756, 10.34209, 6.37798, 1.23593, 10.39736, 6.37798, 3.90613, 10.39736, 6.41678, 6.42756, 10.32411, 2.5732, 7.7109, 8.56557, 2.57643, 2.57102, 8.5493, 2.5732, 5.14424, 8.56557, 5.13988, 7.7109, 8.56557, 5.13665, 2.57102, 8.5493, 5.13988, 5.14424, 8.56557, 0.0, 7.70767, 8.5493, 0.0, 2.57102, 8.53158, 0.0, 5.14746, 8.5493, 1.28778, 1.28325, 6.72769, 1.28778, 3.85881, 6.72769, 1.28821, 6.42756, 6.73615, 3.85654, 1.28282, 6.73615, 3.85654, 3.85924, 6.73615, 3.85654, 6.42756, 6.73435, 6.4253, 1.28325, 6.72769, 6.4253, 3.85881, 6.72769, 6.42487, 6.42756, 6.73615, 2.57278, 7.71133, 4.90533, 2.57432, 2.57102, 4.91044, 2.57278, 5.14381, 4.90533, 5.1403, 7.71133, 4.90533, 5.13876, 2.57102, 4.91044, 5.1403, 5.14381, 4.90533, 0.0, 7.70979, 4.91044, 0.0, 2.57102, 4.91577, 0.0, 5.14535, 4.91044, 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, 0.0, 2.57102, 10.65688]]},
 "stress": {"__ndarray__": [[6], "float64", [0.007651628316657559, 0.007651628316657559, 0.002786989862435022, 0.0, -0.0, -0.0]]},
 "unique_id": "5b9ec0af3c1903a2daf5fb3877a2bae5",
 "user": "hecc"},
"ids": [1],
"nextid": 2}