{"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": [37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54]}}], "ctime": 23.771454844802403, "energy": -190.59756703, "forces": {"__ndarray__": [[55, 3], "float64", [0.0, 0.0, -0.000125, 0.000477, -0.000477, -0.003005, 0.000477, 0.000477, -0.003005, -0.001562, 0.0, 0.002687, 0.0, 0.001562, 0.002687, 0.0, -0.001562, 0.002687, 0.0, 0.0, 0.00272, -0.000477, -0.000477, -0.003005, -0.000477, 0.000477, -0.003005, 0.001562, 0.0, 0.002687, -0.00174, 0.00174, -0.00101, -0.001529, 0.0, -0.000799, -0.00174, -0.00174, -0.00101, 0.00174, 0.00174, -0.00101, 0.001529, -0.0, -0.000799, 0.00174, -0.00174, -0.00101, -0.0, 0.001529, -0.000799, 0.0, 0.0, 0.002226, -0.0, -0.001529, -0.000799, 0.000207, -0.000207, -0.001563, 0.000207, 0.000207, -0.001563, 0.000569, 0.0, -0.001615, 0.0, -0.000569, -0.001615, 0.0, 0.000569, -0.001615, 0.0, 0.0, -6e-05, -0.000207, -0.000207, -0.001563, -0.000207, 0.000207, -0.001563, -0.000569, 0.0, -0.001615, 0.000224, -0.000224, 0.00073, -0.000335, 0.0, -0.001016, 0.000224, 0.000224, 0.00073, -0.000224, -0.000224, 0.00073, 0.000335, 0.0, -0.001016, -0.000224, 0.000224, 0.00073, 0.0, 0.000335, -0.001016, -0.0, 0.0, -0.007274, 0.0, -0.000335, -0.001016, -0.001087, 0.001087, -0.171461, -0.001087, -0.001087, -0.171461, -0.000961, -0.0, -0.172921, 0.0, 0.000961, -0.172921, 0.0, -0.000961, -0.172921, 0.0, -0.0, -0.173325, 0.001087, 0.001087, -0.171461, 0.001087, -0.001087, -0.171461, 0.000961, -0.0, -0.172921, 0.000418, -0.000418, 0.17489, 0.000765, 0.0, 0.175254, 0.000418, 0.000418, 0.17489, -0.000418, -0.000418, 0.17489, -0.000765, 0.0, 0.175254, -0.000418, 0.000418, 0.17489, 0.0, -0.000765, 0.175254, -0.0, 0.0, 0.175149, -0.0, 0.000765, 0.175254]]}, "free_energy": -190.60747706, "key_value_pairs": {"str_E": -190.59757, "slab_E": -190.59214, "atom_E": -0.025496589, "ads_E": 0.020066589000010168, "distance": 3.86136, "Dipole_val": -0.0487431, "plane_index": 100, "ads_site": "1f"}, "magmom": -0.0001284, "mtime": 25.06600012919414, "numbers": {"__ndarray__": [[55], "int32", [18, 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]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[55, 3], "float64", [0.0, 2.57102, 14.21146, 1.28582, 1.28521, 10.3501, 1.28582, 3.85684, 10.3501, 1.28574, 6.42756, 10.34921, 3.85654, 1.28529, 10.34921, 3.85654, 3.85677, 10.34921, 3.85654, 6.42756, 10.34948, 6.42726, 1.28521, 10.3501, 6.42726, 3.85684, 10.3501, 6.42734, 6.42756, 10.34921, 2.57128, 7.71283, 8.58081, 2.57106, 2.57102, 8.58119, 2.57128, 5.14231, 8.58081, 5.1418, 7.71283, 8.58081, 5.14202, 2.57102, 8.58119, 5.1418, 5.14231, 8.58081, 0.0, 7.71305, 8.58119, 0.0, 2.57102, 8.58089, 0.0, 5.14209, 8.58119, 1.28556, 1.28547, 6.74905, 1.28556, 3.85658, 6.74905, 1.28533, 6.42756, 6.74918, 3.85654, 1.2857, 6.74918, 3.85654, 3.85635, 6.74918, 3.85654, 6.42756, 6.74847, 6.42752, 1.28547, 6.74905, 6.42752, 3.85658, 6.74905, 6.42775, 6.42756, 6.74918, 2.571, 3e-05, 4.91971, 2.57114, 2.57102, 4.91999, 2.571, 5.14203, 4.91971, 5.14209, 3e-05, 4.91971, 5.14194, 2.57102, 4.91999, 5.14209, 5.14203, 4.91971, 0.0, 7.71296, 4.91999, 0.0, 2.57102, 4.92112, 0.0, 5.14218, 4.91999, 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]]}, "stress": {"__ndarray__": [[6], "float64", [0.009375476963644382, 0.009375476963644382, 0.002267084635267198, -0.0, -0.0, -0.0]]}, "unique_id": "c462bd30229658dd097750b138946a2f", "user": "hecc"}, "ids": [1], "nextid": 2}