{"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": 23.77145493758646, "energy": -257.4810367, "forces": {"__ndarray__": [[73, 3], "float64", [-0.0, -0.005734, 0.001924, -0.0, 0.0, -0.004917, -0.0, 0.005734, 0.001924, -0.001046, -0.002253, -0.000103, -0.001877, 0.0, -0.001542, -0.001046, 0.002253, -0.000103, 0.001046, -0.002253, -0.000103, 0.001877, 0.0, -0.001542, 0.001046, 0.002253, -0.000103, 0.002358, 0.0, 0.00287, -0.001722, 0.001189, -0.002929, -0.001722, -0.001189, -0.002929, -0.002358, 0.0, 0.00287, 0.001722, 0.001189, -0.002929, 0.001722, -0.001189, -0.002929, -0.0, 0.0, 0.001655, -0.0, -0.001378, -0.001607, -0.0, 0.001378, -0.001607, -0.0, -0.000241, -0.0004, -0.0, 0.000241, -0.0004, -0.0, 0.0, 0.000562, -0.001852, 0.001203, 0.00043, -0.001852, -0.001203, 0.00043, -0.001068, 0.0, 0.001244, 0.001852, 0.001203, 0.00043, 0.001852, -0.001203, 0.00043, 0.001068, 0.0, 0.001244, 0.000349, 0.0, -0.000812, -0.001818, -0.000206, 0.000827, -0.001818, 0.000206, 0.000827, -0.000349, 0.0, -0.000812, 0.001818, -0.000206, 0.000827, 0.001818, 0.000206, 0.000827, -0.0, 0.0, -0.000471, -0.0, -0.001639, -6.6e-05, -0.0, 0.001639, -6.6e-05, -0.0, -0.000121, 0.000802, -0.0, 0.0, 4.4e-05, -0.0, 0.000121, 0.000802, -0.000283, 0.000612, 0.001094, 0.00062, 0.0, -0.000342, -0.000283, -0.000612, 0.001094, 0.000283, 0.000612, 0.001094, -0.00062, 0.0, -0.000342, 0.000283, -0.000612, 0.001094, 0.024974, 0.0, -0.065002, 0.010039, -0.011649, -0.06551, 0.010039, 0.011649, -0.06551, -0.024974, 0.0, -0.065002, -0.010039, -0.011649, -0.06551, -0.010039, 0.011649, -0.06551, -0.0, 0.0, -0.038374, -0.0, 0.000769, -0.042681, -0.0, -0.000769, -0.042681, -0.0, 0.006506, -0.340883, -0.0, 0.0, -0.387396, -0.0, -0.006506, -0.340883, 0.010409, 0.005305, -0.355206, 0.008827, 0.0, -0.409315, 0.010409, -0.005305, -0.355206, -0.010409, 0.005305, -0.355206, -0.008827, 0.0, -0.409315, -0.010409, -0.005305, -0.355206, 0.017482, 0.0, 0.436058, 0.005314, 0.010479, 0.428195, 0.005314, -0.010479, 0.428195, -0.017482, 0.0, 0.436058, -0.005314, 0.010479, 0.428195, -0.005314, -0.010479, 0.428195, -0.0, 0.0, 0.4303, -0.0, 0.013357, 0.408006, -0.0, -0.013357, 0.408006, -0.0, 0.0, -0.005105]]}, "free_energy": -257.48841958, "key_value_pairs": {"str_E": -257.48104, "slab_E": -252.09409, "atom_E": -0.83008219, "ads_E": -4.556867810000013, "distance": 0.848572, "Dipole_val": 0.443557, "plane_index": 110, "ads_site": "1b"}, "magmom": 1.9e-06, "mtime": 24.983614252036592, "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, 14]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[73, 3], "float64", [1.92827, 3.88902, 9.62168, 1.92827, 7.27197, 9.53449, 1.92827, 10.6549, 9.62168, 4.46852, 3.63239, 9.56215, 4.51446, 7.27197, 9.54653, 4.46852, 0.00359, 9.56215, 7.1011, 3.63239, 9.56215, 7.05517, 7.27197, 9.54653, 7.1011, 0.00359, 9.56215, 0.64157, 1.81799, 8.37753, 0.62038, 5.50359, 8.34621, 0.62038, 9.04033, 8.34621, 3.21497, 1.81799, 8.37753, 3.23617, 5.50359, 8.34621, 3.23617, 9.04033, 8.34621, 5.78481, 1.81799, 8.38656, 5.78481, 5.43385, 8.40677, 5.78481, 9.11007, 8.40677, 1.92827, 10.89418, 7.07065, 1.92827, 3.64974, 7.07065, 1.92827, 7.27197, 7.01828, 4.50226, 10.90249, 7.05566, 4.50226, 3.64143, 7.05566, 4.52199, 7.27197, 7.03298, 7.06736, 10.90249, 7.05566, 7.06736, 3.64143, 7.05566, 7.04763, 7.27197, 7.03298, 0.64078, 1.81799, 5.7892, 0.63854, 5.45268, 5.77536, 0.63854, 9.09124, 5.77536, 3.21576, 1.81799, 5.7892, 3.21801, 5.45268, 5.77536, 3.21801, 9.09124, 5.77536, 5.78481, 1.81799, 5.79103, 5.78481, 5.44622, 5.77917, 5.78481, 9.0977, 5.77917, 1.92827, 3.63326, 4.49985, 1.92827, 7.27197, 4.48309, 1.92827, 0.00272, 4.49985, 4.50003, 3.63382, 4.49373, 4.5021, 7.27197, 4.48644, 4.50003, 0.00216, 4.49373, 7.06959, 3.63382, 4.49373, 7.06752, 7.27197, 4.48644, 7.06959, 0.00216, 4.49373, 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, 1.92827, 1.81799, 10.47025]]}, "stress": {"__ndarray__": [[6], "float64", [0.008640745233872782, 0.005845822413338763, 0.00275994540339257, -0.0, -0.0, -0.0]]}, "unique_id": "b8f8e06e36a2f6fd3eb143b423ec3516", "user": "hecc"}, "ids": [1], "nextid": 2}