{"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": 23.771528794397234,
 "energy": -197.51011854,
 "forces": {"__ndarray__": [[55, 3], "float64", [0.004646, -0.004646, -0.001525, 0.004646, 0.004646, -0.001525, 0.00038, -0.0, 0.001703, -0.0, -0.00038, 0.001703, -0.0, 0.00038, 0.001703, -0.0, -0.0, -0.001233, -0.004646, -0.004646, -0.001525, -0.004646, 0.004646, -0.001525, -0.00038, -0.0, 0.001703, 0.000445, -0.000445, 0.000228, -0.000657, -0.0, -0.000339, 0.000445, 0.000445, 0.000228, -0.000445, -0.000445, 0.000228, 0.000657, -0.0, -0.000339, -0.000445, 0.000445, 0.000228, -0.0, 0.000657, -0.000339, -0.0, -0.0, -0.003973, -0.0, -0.000657, -0.000339, -0.000836, 0.000836, 0.000793, -0.000836, -0.000836, 0.000793, -0.000376, -0.0, 0.000257, -0.0, 0.000376, 0.000257, -0.0, -0.000376, 0.000257, -0.0, -0.0, -0.001335, 0.000836, 0.000836, 0.000793, 0.000836, -0.000836, 0.000793, 0.000376, -0.0, 0.000257, -0.002103, 0.002103, -0.002285, -0.000128, -0.0, -0.002539, -0.002103, -0.002103, -0.002285, 0.002103, 0.002103, -0.002285, 0.000128, -0.0, -0.002539, 0.002103, -0.002103, -0.002285, -0.0, 0.000128, -0.002539, -0.0, -0.0, 0.002286, -0.0, -0.000128, -0.002539, 0.005758, -0.005758, -0.186141, 0.005758, 0.005758, -0.186141, 0.023221, -0.0, -0.185089, -0.0, -0.023221, -0.185089, -0.0, 0.023221, -0.185089, -0.0, -0.0, -0.187498, -0.005758, -0.005758, -0.186141, -0.005758, 0.005758, -0.186141, -0.023221, -0.0, -0.185089, -0.006447, 0.006447, 0.195846, 0.007337, -0.0, 0.177765, -0.006447, -0.006447, 0.195846, 0.006447, 0.006447, 0.195846, -0.007337, -0.0, 0.177765, 0.006447, -0.006447, 0.195846, -0.0, -0.007337, 0.177765, -0.0, -0.0, 0.18877, -0.0, 0.007337, 0.177765, -0.0, -0.0, 0.008277]]},
 "free_energy": -197.51633361,
 "key_value_pairs": {"str_E": -197.51012, "slab_E": -190.59214, "atom_E": -1.5326215, "ads_E": -5.3853585, "distance": 0.772112, "Dipole_val": 0.472578, "plane_index": 100, "ads_site": "f", "no_equ_1": "ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372", "no_equ_2": "ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909", "no_equ_3": "ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226", "no_equ_4": "ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406", "no_equ_5": "ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283", "no_equ_6": "ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883", "no_equ_7": "ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941", "no_equ_8": "ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973", "no_equ_9": "ratio:1.160,dipole:2.453,distance:2.519,ads_E:-1.842", "no_equ_10": "ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945", "no_equ_11": "ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537", "no_equ_12": "ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372", "no_equ_13": "ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321", "no_equ_14": "ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507", "no_equ_15": "ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174", "no_equ_16": "ratio:2.100,dipole:4.187,distance:12.753,ads_E:-0.168"},
 "magmom": 2.44e-05,
 "mtime": 24.982389992570432,
 "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, 8]]},
 "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]},
 "positions": {"__ndarray__": [[55, 3], "float64", [1.30508, 1.26596, 10.41573, 1.30508, 3.8761, 10.41573, 1.29186, 6.42756, 10.33037, 3.85654, 1.27917, 10.33037, 3.85654, 3.86288, 10.33037, 3.85654, 6.42756, 10.35382, 6.408, 1.26596, 10.41573, 6.408, 3.8761, 10.41573, 6.42122, 6.42756, 10.33037, 2.55869, 0.01233, 8.59835, 2.5602, 2.57102, 8.58123, 2.55869, 5.12973, 8.59835, 5.15439, 0.01233, 8.59835, 5.15288, 2.57102, 8.58123, 5.15439, 5.12973, 8.59835, 0.0, 0.01082, 8.58123, 0.0, 2.57102, 8.49994, 0.0, 5.13124, 8.58123, 1.29197, 1.27906, 6.74279, 1.29197, 3.86299, 6.74279, 1.28299, 6.42756, 6.7505, 3.85654, 1.28804, 6.7505, 3.85654, 3.85402, 6.7505, 3.85654, 6.42756, 6.78437, 6.42111, 1.27906, 6.74279, 6.42111, 3.86299, 6.74279, 6.43009, 6.42756, 6.7505, 2.5733, 7.7108, 4.92276, 2.57109, 2.57102, 4.91415, 2.5733, 5.14434, 4.92276, 5.13978, 7.7108, 4.92276, 5.14199, 2.57102, 4.91415, 5.13978, 5.14434, 4.92276, 0.0, 7.71302, 4.91415, 0.0, 2.57102, 4.9197, 0.0, 5.14212, 4.91415, 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, 11.18784]]},
 "stress": {"__ndarray__": [[6], "float64", [0.009339026550349225, 0.009339026550349225, 0.0024154952392624507, -0.0, -0.0, -0.0]]},
 "unique_id": "300141b0449449af0b566fa3f6b40fb8",
 "user": "hecc"},
"ids": [1],
"nextid": 2}