{"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": [27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44]}}], "ctime": 23.771454808402385, "energy": -119.5629171, "forces": {"__ndarray__": [[46, 3], "float64", [-0.003013, 0.00237, 0.002387, -0.001098, -0.000394, 0.001774, 0.0, -0.000433, 0.002111, -0.0, 0.001526, 0.005251, 0.001098, -0.000394, 0.001774, -0.002458, 0.005023, 0.003435, 0.003013, 0.00237, 0.002387, -0.0, 0.002679, 0.000918, 0.002458, 0.005023, 0.003435, 0.001854, 0.001347, 0.001446, 0.0, -0.000258, -0.000827, 0.001175, 0.000843, 0.001207, -0.001854, 0.001347, 0.001446, 0.000114, 0.000874, 0.000447, -0.0, 0.001377, 0.002242, -0.0, -0.000609, 0.000893, -0.000114, 0.000874, 0.000447, -0.001175, 0.000843, 0.001207, 0.0, -0.003406, -0.001073, 0.000386, -0.002976, 0.000558, -0.001082, 0.00379, 0.000777, -0.000321, -7e-05, 0.001262, -0.0, -0.003277, 0.00278, 0.001082, 0.00379, 0.000777, 0.000321, -7e-05, 0.001262, -0.000386, -0.002976, 0.000558, -0.0, 6.7e-05, 0.005488, -0.005883, -0.0045, 0.004504, 0.027141, 0.001644, 0.02013, -0.0, -0.011028, 0.010751, -0.0, 0.019205, -0.012556, -0.027141, 0.001644, 0.02013, -0.005433, -0.005077, -0.008406, 0.005883, -0.0045, 0.004504, -0.0, -0.001939, -0.01346, 0.005433, -0.005077, -0.008406, 0.011769, 0.021076, -0.014177, 0.0, -0.012716, -0.033731, -0.006037, -0.011428, 0.002673, -0.011769, 0.021076, -0.014177, -0.01666, -0.015441, -0.002234, 0.0, 0.009128, 0.007331, -0.0, 0.012678, -0.006438, 0.01666, -0.015441, -0.002234, 0.006037, -0.011428, 0.002673, -0.0, -0.007157, -0.001247]]}, "free_energy": -119.56462804, "key_value_pairs": {"str_E": -119.56292, "slab_E": -116.31755, "atom_E": -0.243, "ads_E": -3.0023700000000084, "distance": 2.06044, "Dipole_val": 1.38895, "plane_index": 111, "ads_site": "1b"}, "magmom": 1.66e-05, "mtime": 25.1792372070762, "numbers": {"__ndarray__": [[46], "int32", [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, 17]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[46, 3], "float64", [4.47257, 2.54942, 11.52866, 5.87873, 5.10498, 11.48018, 7.33342, 7.60939, 11.49981, 7.33343, 2.5379, 11.47075, 8.78812, 5.10498, 11.48018, 10.2793, 7.60628, 11.47707, 10.19428, 2.54942, 11.52866, 11.73348, 5.09856, 11.49502, 13.18766, 7.60628, 11.47707, 1.46807, 0.85431, 9.11775, 2.93337, 3.3793, 9.12028, 4.39532, 5.91735, 9.09997, 4.39866, 0.85431, 9.11775, 5.84821, 3.37952, 9.1209, 7.33342, 5.93867, 9.08935, 7.33343, 0.84704, 9.08308, 8.81863, 3.37952, 9.1209, 10.27153, 5.91735, 9.09997, 2.93337, 1.6925, 6.71025, 4.40039, 4.23347, 6.704, 5.86233, 6.77657, 6.7098, 5.86598, 1.69551, 6.70482, 7.33343, 4.22344, 6.73178, 8.80452, 6.77657, 6.7098, 8.80088, 1.69551, 6.70482, 10.26647, 4.23347, 6.704, 11.73348, 6.77049, 6.70607, 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, 2.93337, 2.5343, 13.5891]]}, "stress": {"__ndarray__": [[6], "float64", [0.004463559077793279, 0.004717438702997706, -6.088592152299118e-05, -7.321290204661063e-06, -0.0, -0.0]]}, "unique_id": "348eb2e84947222672612e79c2537635", "user": "hecc"}, "ids": [1], "nextid": 2}