{"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": 23.77145491339853, "energy": -252.15198151, "forces": {"__ndarray__": [[73, 3], "float64", [-0.001675, 0.004617, -0.000339, -0.001675, -0.004617, -0.000339, -0.006002, 0.0, -0.003969, -0.0, 0.002459, -0.000254, -0.0, -0.002459, -0.000254, -0.0, 0.0, -0.001166, 0.001675, 0.004617, -0.000339, 0.001675, -0.004617, -0.000339, 0.006002, 0.0, -0.003969, -0.0, 0.000163, 0.004239, -0.0, 0.0, 0.005464, -0.0, -0.000163, 0.004239, 0.002158, -0.000944, 0.005571, -0.00489, 0.0, 0.00528, 0.002158, 0.000944, 0.005571, -0.002158, -0.000944, 0.005571, 0.00489, 0.0, 0.00528, -0.002158, 0.000944, 0.005571, 0.001571, 0.0, -0.001025, -0.002655, -0.001204, -0.005891, -0.002655, 0.001204, -0.005891, -0.0, 0.0, -0.004208, -0.0, 0.002755, -0.003311, -0.0, -0.002755, -0.003311, -0.001571, 0.0, -0.001025, 0.002655, -0.001204, -0.005891, 0.002655, 0.001204, -0.005891, -0.0, 0.000763, -0.002592, -0.0, 0.0, -0.008321, -0.0, -0.000763, -0.002592, -0.000766, 0.001059, -0.000896, -0.008048, 0.0, -0.004418, -0.000766, -0.001059, -0.000896, 0.000766, 0.001059, -0.000896, 0.008048, 0.0, -0.004418, 0.000766, -0.001059, -0.000896, 0.000915, 0.002594, 0.000569, 0.000915, -0.002594, 0.000569, -0.003685, 0.0, 0.002022, -0.0, -0.002493, -0.004396, -0.0, 0.002493, -0.004396, -0.0, 0.0, -0.004116, -0.000915, 0.002594, 0.000569, -0.000915, -0.002594, 0.000569, 0.003685, 0.0, 0.002022, -0.0, 0.000665, -0.036217, -0.0, 0.0, -0.033794, -0.0, -0.000665, -0.036217, 0.001047, 0.001718, -0.036912, -0.000509, 0.0, -0.035112, 0.001047, -0.001718, -0.036912, -0.001047, 0.001718, -0.036912, 0.000509, 0.0, -0.035112, -0.001047, -0.001718, -0.036912, 6e-06, 0.000193, -0.365481, 6e-06, -0.000193, -0.365481, -0.000169, 0.0, -0.366513, -0.0, 5e-06, -0.365372, -0.0, -5e-06, -0.365372, -0.0, 0.0, -0.366029, -6e-06, 0.000193, -0.365481, -6e-06, -0.000193, -0.365481, 0.000169, 0.0, -0.366513, -0.0, 0.00022, 0.404329, -0.0, 0.0, 0.404429, -0.0, -0.00022, 0.404329, 0.000188, 0.000173, 0.404621, 0.000229, 0.0, 0.40446, 0.000188, -0.000173, 0.404621, -0.000188, 0.000173, 0.404621, -0.000229, 0.0, 0.40446, -0.000188, -0.000173, 0.404621, -0.0, 0.0, 0.008473]]}, "free_energy": -252.1591252, "key_value_pairs": {"str_E": -252.15198, "slab_E": -252.09409, "atom_E": -0.0125517, "ads_E": -0.04533830000001465, "distance": 3.51221, "Dipole_val": -0.0158477, "plane_index": 110, "ads_site": "3b"}, "magmom": -3e-07, "mtime": 25.110069034329797, "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, 10]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[73, 3], "float64", [1.92847, 3.6335, 9.54517, 1.92847, 7.27445, 9.54517, 1.92977, 0.0, 9.54487, 4.49929, 3.63352, 9.54538, 4.49929, 7.27442, 9.54538, 4.49929, 0.0, 9.54525, 7.07012, 3.6335, 9.54517, 7.07012, 7.27445, 9.54517, 7.06883, 0.0, 9.54487, 0.64275, 1.81689, 8.39027, 0.64275, 5.45397, 8.39304, 0.64275, 9.09106, 8.39027, 3.2136, 1.81725, 8.38982, 3.21465, 5.45397, 8.39299, 3.2136, 9.09069, 8.38982, 5.785, 1.81725, 8.38982, 5.78394, 5.45397, 8.39299, 5.785, 9.09069, 8.38982, 1.92792, 0.0, 7.05127, 1.92869, 3.63653, 7.05316, 1.92869, 7.27141, 7.05316, 4.49929, 0.0, 7.05197, 4.49929, 3.63521, 7.0529, 4.49929, 7.27274, 7.0529, 7.07067, 0.0, 7.05127, 7.0699, 3.63653, 7.05316, 7.0699, 7.27141, 7.05316, 0.64275, 1.81841, 5.78888, 0.64275, 5.45397, 5.79064, 0.64275, 9.08953, 5.78888, 3.21379, 1.81805, 5.78841, 3.21489, 5.45397, 5.79005, 3.21379, 9.08989, 5.78841, 5.7848, 1.81805, 5.78841, 5.78371, 5.45397, 5.79005, 5.7848, 9.08989, 5.78841, 1.92813, 3.63609, 4.49268, 1.92813, 7.27186, 4.49268, 1.92861, 0.0, 4.49189, 4.49929, 3.63657, 4.49306, 4.49929, 7.27137, 4.49306, 4.49929, 0.0, 4.49274, 7.07046, 3.63609, 4.49268, 7.07046, 7.27186, 4.49268, 7.06998, 0.0, 4.49189, 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, 0.0, 13.05758]]}, "stress": {"__ndarray__": [[6], "float64", [0.009493173101231163, 0.00680797601113017, 0.0025241411886167005, -0.0, -0.0, -0.0]]}, "unique_id": "9b9580a25d1e4fd9f036af30e9195349", "user": "hecc"}, "ids": [1], "nextid": 2}