{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.895353, 0.0, 0.0, 0.0, 12.579929, 0.0, 0.0, 0.0, 32.616296]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72]}}], "ctime": 23.771454451006115, "energy": -223.9648126, "forces": {"__ndarray__": [[73, 3], "float64", [-0.0, -0.0, 0.007458, 0.004203, 0.002007, -0.001851, -0.00058, -0.0, 0.004855, 0.004203, -0.002007, -0.001851, -0.004203, 0.002007, -0.001851, 0.00058, -0.0, 0.004855, -0.004203, -0.002007, -0.001851, -0.0, -0.003457, -0.003487, -0.0, -0.0, 0.001807, -0.0, 0.003457, -0.003487, -0.0, -0.0, -0.005899, -0.0, 0.004055, -0.006445, -0.0, -0.004055, -0.006445, 0.004421, -0.0, -0.008217, 0.001265, 0.000369, 0.001839, 0.001265, -0.000369, 0.001839, -0.004421, -0.0, -0.008217, -0.001265, 0.000369, 0.001839, -0.001265, -0.000369, 0.001839, -0.000492, 0.000694, -0.004614, -0.00192, -0.0, 0.001848, -0.000492, -0.000694, -0.004614, 0.000492, 0.000694, -0.004614, 0.00192, -0.0, 0.001848, 0.000492, -0.000694, -0.004614, -0.0, -0.003526, 0.005359, -0.0, -0.0, 0.008877, -0.0, 0.003526, 0.005359, -0.0, -0.0, -0.000639, -0.0, -0.001182, -9.4e-05, -0.0, 0.001182, -9.4e-05, 0.004293, -0.0, -0.003811, -0.001893, -0.001843, -0.000985, -0.001893, 0.001843, -0.000985, -0.004293, -0.0, -0.003811, 0.001893, -0.001843, -0.000985, 0.001893, 0.001843, -0.000985, 0.003152, 0.00289, 0.001846, -0.003797, -0.0, -0.000585, 0.003152, -0.00289, 0.001846, -0.003152, 0.00289, 0.001846, 0.003797, -0.0, -0.000585, -0.003152, -0.00289, 0.001846, -0.0, -0.00228, -0.002737, -0.0, -0.0, 3.3e-05, -0.0, 0.00228, -0.002737, -0.0, -0.0, 0.001929, -0.0, -0.002423, -0.002883, -0.0, 0.002423, -0.002883, 0.000797, -0.0, 0.00112, 0.003428, -0.002621, -0.002092, 0.003428, 0.002621, -0.002092, -0.000797, -0.0, 0.00112, -0.003428, -0.002621, -0.002092, -0.003428, 0.002621, -0.002092, -0.047126, 0.080924, -0.508584, 0.030108, -0.0, -0.476663, -0.047126, -0.080924, -0.508584, 0.047126, 0.080924, -0.508584, -0.030108, -0.0, -0.476663, 0.047126, -0.080924, -0.508584, -0.0, 0.016227, -0.468783, -0.0, -0.0, -0.490511, -0.0, -0.016227, -0.468783, -0.0, -0.0, 0.284863, -0.0, 0.014422, 0.515158, -0.0, -0.014422, 0.515158, -0.010091, -0.0, 0.548388, 0.006462, -0.003757, 0.510951, 0.006462, 0.003757, 0.510951, 0.010091, -0.0, 0.548388, -0.006462, -0.003757, 0.510951, -0.006462, 0.003757, 0.510951]]}, "free_energy": -224.01906672, "key_value_pairs": {"str_E": -223.96481, "slab_E": -218.52697, "atom_E": -0.34870277, "ads_E": -5.089137229999994, "distance": 0.211825, "Dipole_val": 0.17, "plane_index": 110, "ads_site": "2f"}, "magmom": 6e-07, "mtime": 24.983960169439523, "numbers": {"__ndarray__": [[73], "int32", [5, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[73, 3], "float64", [2.22384, 2.09666, 11.85461, 0.78924, 3.75899, 11.64278, 0.77347, 8.38662, 11.36086, 0.78924, 0.43431, 11.64278, 3.65844, 3.75899, 11.64278, 3.6742, 8.38662, 11.36086, 3.65844, 0.43431, 11.64278, 6.67151, 4.04601, 11.49258, 6.67151, 8.38662, 11.3326, 6.67151, 0.14729, 11.49258, 2.22384, 2.09666, 9.63572, 2.22384, 6.10519, 10.44055, 2.22384, 10.66805, 10.44055, 5.2372, 2.09666, 9.98339, 5.11493, 6.14129, 10.46667, 5.11493, 10.63195, 10.46667, 8.10583, 2.09666, 9.98339, 8.2281, 6.14129, 10.46667, 8.2281, 10.63195, 10.46667, 0.71725, 4.29234, 8.62756, 0.72908, 8.38662, 8.60671, 0.71725, 12.4809, 8.62756, 3.73043, 4.29234, 8.62756, 3.71859, 8.38662, 8.60671, 3.73043, 12.4809, 8.62756, 6.67151, 4.27172, 8.61185, 6.67151, 8.38662, 8.59345, 6.67151, 12.50152, 8.61185, 2.22384, 2.09666, 6.93502, 2.22384, 6.31666, 7.24659, 2.22384, 10.45657, 7.24659, 5.17673, 2.09666, 7.14504, 5.19559, 6.31806, 7.23121, 5.19559, 10.45518, 7.23121, 8.1663, 2.09666, 7.14504, 8.14743, 6.31806, 7.23121, 8.14743, 10.45518, 7.23121, 0.7297, 4.23879, 5.71222, 0.74233, 8.38662, 5.73436, 0.7297, 12.53444, 5.71222, 3.71797, 4.23879, 5.71222, 3.70535, 8.38662, 5.73436, 3.71797, 12.53444, 5.71222, 6.67151, 4.22111, 5.7259, 6.67151, 8.38662, 5.71813, 6.67151, 12.55213, 5.7259, 2.22384, 2.09666, 4.17199, 2.22384, 6.30618, 4.27789, 2.22384, 10.46706, 4.27789, 5.19534, 2.09666, 4.26986, 5.18548, 6.3033, 4.26735, 5.18548, 10.46994, 4.26735, 8.14769, 2.09666, 4.26986, 8.15755, 6.3033, 4.26735, 8.15755, 10.46994, 4.26735, 0.74128, 4.19331, 2.81687, 0.74128, 8.38662, 2.81687, 0.74128, 0.0, 2.81687, 3.7064, 4.19331, 2.81687, 3.7064, 8.38662, 2.81687, 3.7064, 0.0, 2.81687, 6.67151, 4.19331, 2.81687, 6.67151, 8.38662, 2.81687, 6.67151, 0.0, 2.81687, 2.22384, 2.09666, 1.3343, 2.22384, 6.28996, 1.3343, 2.22384, 10.48327, 1.3343, 5.18895, 2.09666, 1.3343, 5.18895, 6.28996, 1.3343, 5.18895, 10.48327, 1.3343, 8.15408, 2.09666, 1.3343, 8.15408, 6.28996, 1.3343, 8.15408, 10.48327, 1.3343]]}, "stress": {"__ndarray__": [[6], "float64", [0.013587440808573308, 0.00852205045482586, 0.0018991788798420094, -0.0, -0.0, -0.0]]}, "unique_id": "60ab46808ecbd20d0dad4eb2c6eaf86c", "user": "hecc"}, "ids": [1], "nextid": 2}