{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.713081, 0.0, 0.0, 3.85654, 6.679724, 0.0, 0.0, 0.0, 33.587754]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54]}}], "ctime": 23.77145504281986, "energy": -192.87766037, "forces": {"__ndarray__": [[55, 3], "float64", [0.0, 0.0, 5.3e-05, 0.0, -0.0, -0.009751, 0.000124, -0.001238, -0.001996, 0.001135, 0.000512, -0.001996, -0.001011, 0.000727, -0.001996, -0.0, -0.0, -8.2e-05, -0.001135, 0.000512, -0.001996, 0.001011, 0.000727, -0.001996, -0.000124, -0.001238, -0.001996, -0.0, -0.0, 0.001551, -0.001171, -0.000676, -0.000241, -0.0, 0.001352, -0.000241, -0.001637, 0.000945, 0.00183, 0.001171, -0.000676, -0.000241, 0.000377, 0.000218, 0.002469, 0.0, -0.000435, 0.002469, 0.0, -0.00189, 0.00183, -0.000377, 0.000218, 0.002469, 0.001637, 0.000945, 0.00183, 0.001549, 0.000894, -0.006092, 0.001982, -0.001144, -0.004114, 0.0, -0.001788, -0.006092, -0.0, 0.002288, -0.004114, -0.001982, -0.001144, -0.004114, -0.00039, 0.000225, -0.001942, -0.001549, 0.000894, -0.006092, 0.0, -0.000451, -0.001942, 0.00039, 0.000225, -0.001942, -0.0, -0.0, -0.002643, 0.001257, 0.000354, 0.000659, 0.000322, -0.001266, 0.000659, 0.000936, 0.000912, 0.000659, 0.0, 0.0, 0.004622, -0.000322, -0.001266, 0.000659, -0.000936, 0.000912, 0.000659, -0.001257, 0.000354, 0.000659, -0.0, -0.0, 0.005738, -0.000602, -0.000348, -0.061072, -0.0, 0.000695, -0.061072, 0.000258, -0.000149, -0.060837, 0.000602, -0.000348, -0.061072, 0.000636, 0.000367, -0.062125, 0.0, -0.000735, -0.062125, -0.0, 0.000297, -0.060837, -0.000636, 0.000367, -0.062125, -0.000258, -0.000149, -0.060837, -0.000174, -0.000101, 0.064382, 0.000866, -0.0005, 0.064872, -0.0, 0.000201, 0.064382, -0.0, 0.001, 0.064872, -0.000866, -0.0005, 0.064872, -0.001164, 0.000672, 0.065713, 0.000174, -0.000101, 0.064382, 0.0, -0.001345, 0.065713, 0.001164, 0.000672, 0.065713]]}, "free_energy": -193.10743949, "key_value_pairs": {"str_E": -192.87766, "slab_E": -192.84492, "atom_E": -0.025496589, "ads_E": -0.007243410999989777, "distance": 3.84618, "Dipole_val": -0.0702522, "plane_index": 111, "ads_site": "0t"}, "magmom": -2.99e-05, "mtime": 24.9839593194637, "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", [3.85654, 2.22657, 15.79267, 3.85654, 2.22657, 11.94649, 5.14247, 4.45352, 11.94535, 6.42746, 6.67918, 11.94535, 6.42809, 2.22675, 11.94535, 7.71308, 4.45315, 11.94507, 8.9987, 6.67918, 11.94535, 8.99807, 2.22675, 11.94535, 10.28369, 4.45352, 11.94535, 0.0, 0.0, 11.94458, 2.57106, 1.4844, 9.86561, 3.85654, 3.71093, 9.86561, 5.14228, 5.9374, 9.86388, 5.14203, 1.4844, 9.86561, 6.42772, 3.71105, 9.86393, 7.71308, 5.93736, 9.86393, 7.71308, 1.48464, 9.86388, 8.99845, 3.71105, 9.86393, 10.28388, 5.9374, 9.86388, 1.28542, 0.74214, 7.76999, 2.57109, 2.96872, 7.77038, 3.85654, 5.19545, 7.76999, 3.85654, 0.74227, 7.77038, 5.14198, 2.96872, 7.77038, 6.42745, 5.19541, 7.76902, 6.42766, 0.74214, 7.76999, 7.71308, 2.96863, 7.76902, 8.99872, 5.19541, 7.76902, 3.85654, 2.22657, 5.66427, 5.14193, 4.45284, 5.66334, 2.57123, 0.00026, 5.66334, 6.42724, 2.22662, 5.66334, 7.71308, 4.45315, 5.66268, 5.14185, 0.00026, 5.66334, 1.28584, 2.22662, 5.66334, 2.57115, 4.45284, 5.66334, 0.0, 0.0, 5.6627, 2.57102, 1.48438, 3.5687, 3.85654, 3.71096, 3.5687, 5.14205, 5.93753, 3.5687, 5.14206, 1.48438, 3.5687, 6.42757, 3.71096, 3.5687, 7.71308, 5.93753, 3.5687, 7.71308, 1.48438, 3.5687, 8.9986, 3.71096, 3.5687, 10.28411, 5.93753, 3.5687, 1.28551, 0.74219, 1.46946, 2.57102, 2.96876, 1.46946, 3.85654, 5.19534, 1.46946, 3.85654, 0.74219, 1.46946, 5.14205, 2.96876, 1.46946, 6.42756, 5.19534, 1.46946, 6.42757, 0.74219, 1.46946, 7.71308, 2.96876, 1.46946, 8.9986, 5.19534, 1.46946]]}, "stress": {"__ndarray__": [[6], "float64", [0.007152657111097948, 0.007152657111097948, 0.001296255339790813, 0.0, 0.0, -0.0]]}, "unique_id": "5fbf553a0d5513bb77f90ed6f83549e9", "user": "hecc"}, "ids": [1], "nextid": 2}