{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.713081, 0.0, 0.0, 0.0, 10.907943, 0.0, 0.0, 0.0, 25.710269]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71]}}], "ctime": 23.77145489161432, "energy": -259.36492506, "forces": {"__ndarray__": [[73, 3], "float64", [-0.000894, 0.001406, -0.00198, -0.003228, -0.0, -0.0015, -0.000894, -0.001406, -0.00198, 0.0, -0.000866, -0.001545, 0.0, -0.0, -0.004751, 0.0, 0.000866, -0.001545, 0.000894, 0.001406, -0.00198, 0.003228, -0.0, -0.0015, 0.000894, -0.001406, -0.00198, 0.0, -0.0, -0.002193, 0.0, -0.0048, -0.003076, 0.0, 0.0048, -0.003076, -0.003153, -0.0, 0.002491, 0.00228, 0.002317, -0.003217, 0.00228, -0.002317, -0.003217, 0.003153, -0.0, 0.002491, -0.00228, 0.002317, -0.003217, -0.00228, -0.002317, -0.003217, 0.00148, 0.001032, -0.001213, 0.00148, -0.001032, -0.001213, -0.001876, -0.0, -0.002493, 0.0, -7.3e-05, -0.001383, 0.0, 7.3e-05, -0.001383, 0.0, -0.0, -0.006794, -0.00148, 0.001032, -0.001213, -0.00148, -0.001032, -0.001213, 0.001876, -0.0, -0.002493, 0.0, -0.0, 0.00044, 0.0, -0.001366, -0.002698, 0.0, 0.001366, -0.002698, -0.001167, -0.0, 0.003621, -0.000754, 0.00161, 7.5e-05, -0.000754, -0.00161, 7.5e-05, 0.001167, -0.0, 0.003621, 0.000754, 0.00161, 7.5e-05, 0.000754, -0.00161, 7.5e-05, 0.001145, -0.000106, 0.000518, 0.001223, -0.0, -0.001521, 0.001145, 0.000106, 0.000518, 0.0, 0.002441, -0.003135, 0.0, -0.0, 0.001196, 0.0, -0.002441, -0.003135, -0.001145, -0.000106, 0.000518, -0.001223, -0.0, -0.001521, -0.001145, 0.000106, 0.000518, 0.0, -0.0, -0.204873, 0.0, 0.088571, 0.006207, 0.0, -0.088571, 0.006207, 0.017293, -0.0, -0.040903, 0.001217, 0.076815, -0.036927, 0.001217, -0.076815, -0.036927, -0.017293, -0.0, -0.040903, -0.001217, 0.076815, -0.036927, -0.001217, -0.076815, -0.036927, -0.024747, 0.009497, -0.361827, -0.01687, -0.0, -0.347869, -0.024747, -0.009497, -0.361827, 0.0, -0.002424, -0.375913, 0.0, -0.0, -0.361462, 0.0, 0.002424, -0.375913, 0.024747, 0.009497, -0.361827, 0.01687, -0.0, -0.347869, 0.024747, -0.009497, -0.361827, 0.0, -0.0, 0.436274, 0.0, 0.000335, 0.415271, 0.0, -0.000335, 0.415271, 0.024542, -0.0, 0.41349, 0.001353, 0.004667, 0.409699, 0.001353, -0.004667, 0.409699, -0.024542, -0.0, 0.41349, -0.001353, 0.004667, 0.409699, -0.001353, -0.004667, 0.409699, 0.0, -0.0, 0.003571]]}, "free_energy": -259.37154209, "key_value_pairs": {"str_E": -259.36493, "slab_E": -252.09409, "atom_E": -3.123956, "ads_E": -4.146884000000021, "distance": 0.400354, "Dipole_val": 0.515078, "plane_index": 110, "ads_site": "2f"}, "magmom": 2.8e-06, "mtime": 24.983850461393885, "numbers": {"__ndarray__": [[73], "int32", [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, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 7]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[73, 3], "float64", [1.91693, 3.3269, 9.64625, 1.92454, 7.27197, 9.57272, 1.91693, 0.30907, 9.64625, 4.49929, 3.54078, 9.54977, 4.49929, 7.27197, 9.57354, 4.49929, 0.0952, 9.54977, 7.08167, 3.3269, 9.64625, 7.07406, 7.27197, 9.57272, 7.08167, 0.30907, 9.64625, 0.64275, 1.81799, 8.06265, 0.64275, 5.35754, 8.51547, 0.64275, 9.18638, 8.51547, 3.26506, 1.81799, 8.22813, 3.17651, 5.37405, 8.50999, 3.17651, 9.16987, 8.50999, 5.73353, 1.81799, 8.22813, 5.82208, 5.37405, 8.50999, 5.82208, 9.16987, 8.50999, 1.93825, 10.85944, 7.04193, 1.93825, 3.68448, 7.04193, 1.92469, 7.27197, 7.12872, 4.49929, 10.85459, 7.03888, 4.49929, 3.68933, 7.03888, 4.49929, 7.27197, 7.14278, 7.06034, 10.85944, 7.04193, 7.06034, 3.68448, 7.04193, 7.07391, 7.27197, 7.12872, 0.64275, 1.81799, 5.68529, 0.64275, 5.49104, 5.8144, 0.64275, 9.05288, 5.8144, 3.21268, 1.81799, 5.74376, 3.21712, 5.4966, 5.82066, 3.21712, 9.04732, 5.82066, 5.78591, 1.81799, 5.74376, 5.78148, 5.4966, 5.82066, 5.78148, 9.04732, 5.82066, 1.93335, 3.66542, 4.4913, 1.93265, 7.27197, 4.50701, 1.93335, 10.8785, 4.4913, 4.49929, 3.66499, 4.49823, 4.49929, 7.27197, 4.50065, 4.49929, 10.87893, 4.49823, 7.06524, 3.66542, 4.4913, 7.06595, 7.27197, 4.50701, 7.06524, 10.8785, 4.4913, 0.64275, 1.81799, 3.21378, 0.64275, 5.45397, 3.21378, 0.64275, 9.08995, 3.21378, 3.21379, 1.81799, 3.21378, 3.21379, 5.45397, 3.21378, 3.21379, 9.08995, 3.21378, 5.78481, 1.81799, 3.21378, 5.78481, 5.45397, 3.21378, 5.78481, 9.08995, 3.21378, 1.92827, 3.63598, 1.92827, 1.92827, 7.27197, 1.92827, 1.92827, 0.0, 1.92827, 4.49929, 3.63598, 1.92827, 4.49929, 7.27197, 1.92827, 4.49929, 0.0, 1.92827, 7.07033, 3.63598, 1.92827, 7.07033, 7.27197, 1.92827, 7.07033, 0.0, 1.92827, 0.64275, 1.81799, 0.64276, 0.64275, 5.45397, 0.64276, 0.64275, 9.08995, 0.64276, 3.21379, 1.81799, 0.64276, 3.21379, 5.45397, 0.64276, 3.21379, 9.08995, 0.64276, 5.78481, 1.81799, 0.64276, 5.78481, 5.45397, 0.64276, 5.78481, 9.08995, 0.64276, 0.64275, 1.81799, 10.0466]]}, "stress": {"__ndarray__": [[6], "float64", [0.00888677304059685, 0.00961255444628193, 0.002832259528125053, -0.0, -0.0, -0.0]]}, "unique_id": "5a017497a365d0f1ce14844cbc168819", "user": "hecc"}, "ids": [1], "nextid": 2}