{"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": 23.771454931361884, "energy": -258.53239666, "forces": {"__ndarray__": [[73, 3], "float64", [0.0, 0.008419, 0.000962, 0.0, 0.0, -0.002197, 0.0, -0.008419, 0.000962, -0.003247, -0.001933, 0.00267, 0.000383, 0.0, -0.008747, -0.003247, 0.001933, 0.00267, 0.003247, -0.001933, 0.00267, -0.000383, 0.0, -0.008747, 0.003247, 0.001933, 0.00267, -0.004414, 0.0, -0.005739, 0.002391, -0.00122, 0.001398, 0.002391, 0.00122, 0.001398, 0.004414, 0.0, -0.005739, -0.002391, -0.00122, 0.001398, -0.002391, 0.00122, 0.001398, 0.0, 0.0, 0.008692, 0.0, -0.002085, -0.000831, 0.0, 0.002085, -0.000831, 0.0, -0.000131, -0.000731, 0.0, 0.000131, -0.000731, 0.0, 0.0, 0.001023, -0.000425, 0.001542, -0.001003, -0.000425, -0.001542, -0.001003, 0.00465, 0.0, -0.001223, 0.000425, 0.001542, -0.001003, 0.000425, -0.001542, -0.001003, -0.00465, 0.0, -0.001223, -0.001798, 0.0, -0.006602, -0.001367, 0.000303, 0.00243, -0.001367, -0.000303, 0.00243, 0.001798, 0.0, -0.006602, 0.001367, 0.000303, 0.00243, 0.001367, -0.000303, 0.00243, 0.0, 0.0, -0.000691, 0.0, -0.001158, 0.006569, 0.0, 0.001158, 0.006569, 0.0, 0.000655, -0.00347, 0.0, 0.0, -0.003713, 0.0, -0.000655, -0.00347, -0.000803, -0.001429, -0.002459, 0.002693, 0.0, -0.000865, -0.000803, 0.001429, -0.002459, 0.000803, -0.001429, -0.002459, -0.002693, 0.0, -0.000865, 0.000803, 0.001429, -0.002459, 0.014346, 0.0, 0.01964, 0.001277, -0.026265, -0.020298, 0.001277, 0.026265, -0.020298, -0.014346, 0.0, 0.01964, -0.001277, -0.026265, -0.020298, -0.001277, 0.026265, -0.020298, 0.0, 0.0, -0.023364, 0.0, 0.002472, -0.024777, 0.0, -0.002472, -0.024777, 0.0, 0.002206, -0.350432, 0.0, 0.0, -0.377991, 0.0, -0.002206, -0.350432, 0.00034, -0.010201, -0.378482, -0.001791, 0.0, -0.39105, 0.00034, 0.010201, -0.378482, -0.00034, -0.010201, -0.378482, 0.001791, 0.0, -0.39105, -0.00034, 0.010201, -0.378482, 0.009407, 0.0, 0.397082, 0.006139, -0.003127, 0.399219, 0.006139, 0.003127, 0.399219, -0.009407, 0.0, 0.397082, -0.006139, -0.003127, 0.399219, -0.006139, 0.003127, 0.399219, 0.0, 0.0, 0.361047, 0.0, 0.008505, 0.380131, 0.0, -0.008505, 0.380131, 0.0, 0.0, 0.003461]]}, "free_energy": -258.53671708, "key_value_pairs": {"str_E": -258.5324, "slab_E": -252.09409, "atom_E": -1.5326215, "ads_E": -4.905688500000001, "distance": 0.415161, "Dipole_val": 0.408369, "plane_index": 110, "ads_site": "1b"}, "magmom": -2.9e-06, "mtime": 24.98360289558799, "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, 8]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[73, 3], "float64", [1.92827, 3.71363, 9.6112, 1.92827, 7.27197, 9.56798, 1.92827, 10.83029, 9.6112, 4.53897, 3.71504, 9.55087, 4.49572, 7.27197, 9.56565, 4.53897, 10.82888, 9.55087, 7.03065, 3.71504, 9.55087, 7.0739, 7.27197, 9.56565, 7.03065, 10.82888, 9.55087, 0.59774, 1.81799, 8.439, 0.65521, 5.47454, 8.39613, 0.65521, 9.06938, 8.39613, 3.2588, 1.81799, 8.439, 3.20133, 5.47454, 8.39613, 3.20133, 9.06938, 8.39613, 5.78481, 1.81799, 8.415, 5.78481, 5.49322, 8.36897, 5.78481, 9.0507, 8.36897, 1.92827, 10.90012, 7.07734, 1.92827, 3.6438, 7.07734, 1.92827, 7.27197, 7.04015, 4.49329, 10.90791, 7.06627, 4.49329, 3.63601, 7.06627, 4.49475, 7.27197, 7.04742, 7.07633, 10.90791, 7.06627, 7.07633, 3.63601, 7.06627, 7.07487, 7.27197, 7.04742, 0.64313, 1.81799, 5.82309, 0.63986, 5.45106, 5.78681, 0.63986, 9.09286, 5.78681, 3.21341, 1.81799, 5.82309, 3.21668, 5.45106, 5.78681, 3.21668, 9.09286, 5.78681, 5.78481, 1.81799, 5.79725, 5.78481, 5.44346, 5.78865, 5.78481, 9.10046, 5.78865, 1.92827, 3.62621, 4.50383, 1.92827, 7.27197, 4.48965, 1.92827, 0.00977, 4.50383, 4.50037, 3.63143, 4.49671, 4.50124, 7.27197, 4.49301, 4.50037, 0.00454, 4.49671, 7.06925, 3.63143, 4.49671, 7.06838, 7.27197, 4.49301, 7.06925, 0.00454, 4.49671, 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, 10.02636]]}, "stress": {"__ndarray__": [[6], "float64", [0.007795463894463539, 0.008011676012093261, 0.0023738955809384384, -0.0, -0.0, -0.0]]}, "unique_id": "47ec277e8d35d3bde0f9eccd81a5e613", "user": "hecc"}, "ids": [1], "nextid": 2}