{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [8.80011, 0.0, 0.0, 4.400055, 7.621119, 0.0, 0.0, 0.0, 33.531212]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45]}}], "ctime": 23.771454787629175, "energy": -120.3878532, "forces": {"__ndarray__": [[46, 3], "float64", [0.0, 0.0, 0.000146, 0.001394, 0.000805, -0.008213, 0.000697, -0.000402, -0.002193, 0.0, -0.00161, -0.008213, 0.0, 0.000805, -0.002193, -0.000697, -0.000402, -0.002193, -0.0005, 0.000289, -0.004672, -0.001394, 0.000805, -0.008213, 0.0, -0.000578, -0.004672, 0.0005, 0.000289, -0.004672, 0.001795, 0.001036, -0.001888, 0.0, -0.002072, -0.001888, 0.001154, -0.000666, -0.002203, -0.001795, 0.001036, -0.001888, -0.000668, -0.000385, -0.002208, 0.0, 0.000771, -0.002208, 0.0, 0.001332, -0.002203, 0.000668, -0.000385, -0.002208, -0.001154, -0.000666, -0.002203, 0.0, 0.0, -0.006038, -0.002605, -0.000842, 0.000234, -0.000573, 0.002677, 0.000234, -0.002031, -0.001835, 0.000234, 0.0, 0.0, 0.000406, 0.000573, 0.002677, 0.000234, 0.002031, -0.001835, 0.000234, 0.002605, -0.000842, 0.000234, 0.0, 0.0, 0.001662, 0.014621, 0.008441, 0.002885, 0.001321, -0.000763, -0.006716, -0.0, -0.016882, 0.002885, 0.0, 0.001525, -0.006716, -0.001321, -0.000763, -0.006716, 0.015952, -0.00921, 0.003291, -0.014621, 0.008441, 0.002885, 0.0, 0.01842, 0.003291, -0.015952, -0.00921, 0.003291, 0.003625, 0.002093, -0.006946, 0.0, -0.004186, -0.006946, 0.006648, -0.003838, 0.02119, -0.003625, 0.002093, -0.006946, 0.006603, 0.003812, 0.008481, 0.0, -0.007625, 0.008481, 0.0, 0.007677, 0.02119, -0.006603, 0.003812, 0.008481, -0.006648, -0.003838, 0.02119]]}, "free_energy": -120.40174796, "key_value_pairs": {"str_E": -120.38785, "slab_E": -116.31755, "atom_E": -0.83008219, "ads_E": -3.240217810000003, "distance": 1.70472, "Dipole_val": 0.270446, "plane_index": 111, "ads_site": "3h"}, "magmom": -6e-07, "mtime": 25.093523032633122, "numbers": {"__ndarray__": [[46], "int32", [14, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[46, 3], "float64", [2.93337, 1.69358, 13.22951, 4.47245, 2.58217, 11.5202, 5.87125, 5.07814, 11.47648, 7.33342, 7.53752, 11.5202, 7.33343, 2.54558, 11.47648, 8.7956, 5.07814, 11.47648, 5.86169, 0.00292, 11.52479, 10.19439, 2.58217, 11.5202, 2.93337, 5.07491, 11.52479, 0.00506, 0.00292, 11.52479, 1.47684, 0.85266, 9.11195, 2.93337, 3.37543, 9.11195, 4.39411, 5.93097, 9.11728, 4.38989, 0.85266, 9.11195, 5.8695, 3.38876, 9.08116, 7.33342, 5.92435, 9.08116, 7.33343, 0.83993, 9.11728, 8.79735, 3.38876, 9.08116, 10.27274, 5.93097, 9.11728, 2.93337, 1.69358, 6.69861, 4.39657, 4.23782, 6.71038, 5.86165, 6.77541, 6.71038, 5.86835, 1.68864, 6.71038, 7.33343, 4.23396, 6.68344, 8.8052, 6.77541, 6.71038, 8.79851, 1.68864, 6.71038, 10.27028, 4.23782, 6.71038, 11.73348, 6.77433, 6.71243, 4.40005, 2.54037, 4.31114, 5.86674, 5.08075, 4.31114, 2.93337, 0.0, 4.31114, 7.33343, 2.54037, 4.31114, 8.80011, 5.08075, 4.31114, 5.86674, 0.0, 4.31114, 1.46668, 2.54037, 4.31114, 2.93337, 5.08075, 4.31114, 0.0, 0.0, 4.31114, 1.46668, 0.84679, 1.91607, 2.93337, 3.38716, 1.91607, 4.40006, 5.92754, 1.91607, 4.40005, 0.84679, 1.91607, 5.86673, 3.38716, 1.91607, 7.33342, 5.92754, 1.91607, 7.33343, 0.84679, 1.91607, 8.80011, 3.38716, 1.91607, 10.2668, 5.92754, 1.91607]]}, "stress": {"__ndarray__": [[6], "float64", [0.0042436020546880275, 0.0042436020546880275, 0.00027064431871654985, 0.0, 0.0, -0.0]]}, "unique_id": "c2ce591b58e4b65951565e3aafb92d5a", "user": "hecc"}, "ids": [1], "nextid": 2}