{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.895353, 0.0, 0.0, 4.447677, 7.703602, 0.0, 0.0, 0.0, 33.894119]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45]}}], "ctime": 23.771454544924726, "energy": -141.63628409, "forces": {"__ndarray__": [[46, 3], "float64", [-0.0, 0.0, -0.005641, -0.00211, -0.001218, 0.001399, 0.0, 0.002437, 0.001399, 0.001928, -0.001113, -0.00387, 0.00211, -0.001218, 0.001399, -0.00211, -0.001218, 0.004823, 0.0, 0.002436, 0.004823, 0.0, 0.002226, -0.00387, 0.00211, -0.001218, 0.004823, -0.001928, -0.001113, -0.00387, -0.0, 0.0, -0.001032, 0.000506, 0.001729, -0.003223, -0.001244, -0.001302, -0.003223, 0.00175, -0.000426, -0.003223, -0.0, 0.0, -0.006399, 0.001244, -0.001302, -0.003223, -0.00175, -0.000426, -0.003223, -0.000506, 0.001729, -0.003223, -0.0, -0.0, 0.001814, -0.005854, -0.00338, 0.001197, -0.000221, 0.000128, 0.002451, 0.0, 0.006759, 0.001197, -0.0, -0.000255, 0.002451, 0.000221, 0.000128, 0.002451, -0.000452, 0.000261, 0.004478, 0.005854, -0.00338, 0.001197, -0.0, -0.000522, 0.004478, 0.000452, 0.000261, 0.004478, 0.007084, 0.00409, -0.060698, -0.0, -0.00818, -0.060698, 0.002226, -0.001285, -0.027275, -0.007084, 0.00409, -0.060698, -0.006867, -0.003964, -0.041088, 0.0, 0.007929, -0.041088, 0.0, 0.00257, -0.027275, 0.006867, -0.003964, -0.041088, -0.002226, -0.001285, -0.027275, -0.0, 0.0, 0.019888, -0.006002, -0.006404, 0.042604, 0.002545, 0.0084, 0.042604, -0.008547, -0.001996, 0.042604, -0.0, 0.0, 0.059234, -0.002545, 0.0084, 0.042604, 0.008547, -0.001996, 0.042604, 0.006002, -0.006404, 0.042604, 0.0, 0.0, 0.05159]]}, "free_energy": -141.66577946, "key_value_pairs": {"str_E": -141.63628, "slab_E": -138.6846, "atom_E": -0.299, "ads_E": -2.6526800000000104, "distance": 1.9671, "Dipole_val": -3.6298, "plane_index": 111, "ads_site": "2h"}, "magmom": -4.7e-06, "mtime": 24.873441284196822, "numbers": {"__ndarray__": [[46], "int32", [3, 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__": [[46, 3], "float64", [1.48256, 0.85595, 13.50106, 4.44428, 2.56591, 11.53396, 5.93023, 5.13965, 11.53396, 7.43194, 7.69255, 11.52974, 7.41619, 2.56591, 11.53396, 8.89387, 5.13488, 11.51145, 5.93024, 0.00172, 11.51145, 10.37791, 2.58997, 11.52974, 2.96661, 5.13488, 11.51145, 13.32389, 7.69255, 11.52974, 1.48256, 0.85595, 9.08486, 2.96482, 3.42034, 9.09961, 4.45055, 5.99369, 9.09961, 4.44451, 0.85744, 9.09961, 5.93023, 3.42382, 9.12535, 7.40992, 5.99369, 9.09961, 7.41596, 0.85744, 9.09961, 8.89564, 3.42034, 9.09961, 10.37792, 5.99169, 9.10151, 2.97067, 1.71512, 6.72115, 4.45197, 4.2773, 6.73042, 5.93023, 6.84123, 6.72115, 5.93024, 1.71687, 6.73042, 7.40851, 4.2773, 6.73042, 8.89715, 6.84661, 6.72601, 8.8898, 1.71512, 6.72115, 10.37792, 4.28185, 6.72601, 11.85868, 6.84661, 6.72601, 4.44767, 2.56786, 4.3578, 5.93023, 5.13574, 4.3578, 2.96511, 0.0, 4.3578, 7.4128, 2.56786, 4.3578, 8.89536, 5.13574, 4.3578, 5.93024, 0.0, 4.3578, 1.48256, 2.56786, 4.3578, 2.96512, 5.13574, 4.3578, 0.0, 0.0, 4.3578, 1.48256, 0.85595, 1.93681, 2.96511, 3.42382, 1.93681, 4.44768, 5.99169, 1.93681, 4.44767, 0.85595, 1.93681, 5.93023, 3.42382, 1.93681, 7.41279, 5.99169, 1.93681, 7.4128, 0.85595, 1.93681, 8.89535, 3.42382, 1.93681, 10.37792, 5.99169, 1.93681]]}, "stress": {"__ndarray__": [[6], "float64", [0.014678887267907387, 0.014678887267907387, 0.0004908322776594594, -0.0, -0.0, 0.0]]}, "unique_id": "c8a539ee563be19402111c7764d1fafa", "user": "hecc"}, "ids": [1], "nextid": 2}