{"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": 23.771454890362392, "energy": -259.21155648, "forces": {"__ndarray__": [[73, 3], "float64", [-0.000292, 0.000509, -0.00344, -0.001485, 0.0, -0.009463, -0.000292, -0.000509, -0.00344, 0.0, 0.00337, -0.003748, 0.0, 0.0, -0.008776, 0.0, -0.00337, -0.003748, 0.000292, 0.000509, -0.00344, 0.001485, 0.0, -0.009463, 0.000292, -0.000509, -0.00344, 0.0, 0.0, -0.006357, 0.0, -0.000474, -0.001447, 0.0, 0.000474, -0.001447, 0.00418, 0.0, -0.001997, -0.002987, -0.002476, -0.003497, -0.002987, 0.002476, -0.003497, -0.00418, 0.0, -0.001997, 0.002987, -0.002476, -0.003497, 0.002987, 0.002476, -0.003497, -0.00171, 0.001269, -0.003535, -0.00171, -0.001269, -0.003535, -0.000434, 0.0, -0.005474, 0.0, 0.00037, -0.000619, 0.0, -0.00037, -0.000619, 0.0, 0.0, -0.002084, 0.00171, 0.001269, -0.003535, 0.00171, -0.001269, -0.003535, 0.000434, 0.0, -0.005474, 0.0, 0.0, -0.002375, 0.0, -0.000649, -0.000338, 0.0, 0.000649, -0.000338, 0.001528, 0.0, -0.006186, -0.000302, -0.001877, -0.004247, -0.000302, 0.001877, -0.004247, -0.001528, 0.0, -0.006186, 0.000302, -0.001877, -0.004247, 0.000302, 0.001877, -0.004247, -0.000613, -0.000836, -0.002975, -9.6e-05, 0.0, -0.002713, -0.000613, 0.000836, -0.002975, 0.0, -0.001477, -0.002933, 0.0, 0.0, -0.001241, 0.0, 0.001477, -0.002933, 0.000613, -0.000836, -0.002975, 9.6e-05, 0.0, -0.002713, 0.000613, 0.000836, -0.002975, 0.0, 0.0, -0.308213, 0.0, 0.084599, -0.018742, 0.0, -0.084599, -0.018742, 0.027524, 0.0, -0.055569, 0.013418, 0.084377, -0.031834, 0.013418, -0.084377, -0.031834, -0.027524, 0.0, -0.055569, -0.013418, 0.084377, -0.031834, -0.013418, -0.084377, -0.031834, -0.027883, 0.004955, -0.339196, -0.037699, 0.0, -0.362563, -0.027883, -0.004955, -0.339196, 0.0, -0.007615, -0.345609, 0.0, 0.0, -0.369394, 0.0, 0.007615, -0.345609, 0.027883, 0.004955, -0.339196, 0.037699, 0.0, -0.362563, 0.027883, -0.004955, -0.339196, 0.0, 0.0, 0.433376, 0.0, 0.005269, 0.42474, 0.0, -0.005269, 0.42474, 0.004089, 0.0, 0.439405, 0.015987, 0.016985, 0.431489, 0.015987, -0.016985, 0.431489, -0.004089, 0.0, 0.439405, -0.015987, 0.016985, 0.431489, -0.015987, -0.016985, 0.431489, 0.0, 0.0, 0.000517]]}, "free_energy": -259.21433558, "key_value_pairs": {"str_E": -259.21156, "slab_E": -252.09409, "atom_E": -1.2476334, "ads_E": -5.869836600000026, "distance": 0.359595, "Dipole_val": 0.668353, "plane_index": 110, "ads_site": "2f"}, "magmom": -2.3e-06, "mtime": 24.873403144041188, "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, 6]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[73, 3], "float64", [1.89824, 3.3313, 9.6439, 1.92541, 7.27197, 9.57427, 1.89824, 0.30467, 9.6439, 4.49929, 3.55092, 9.54868, 4.49929, 7.27197, 9.57911, 4.49929, 0.08506, 9.54868, 7.10035, 3.3313, 9.6439, 7.07318, 7.27197, 9.57427, 7.10035, 0.30467, 9.6439, 0.64275, 1.81799, 8.03422, 0.64275, 5.36679, 8.50769, 0.64275, 9.17713, 8.50769, 3.26303, 1.81799, 8.24219, 3.18346, 5.3856, 8.50162, 3.18346, 9.15833, 8.50162, 5.73556, 1.81799, 8.24219, 5.81513, 5.3856, 8.50162, 5.81513, 9.15833, 8.50162, 1.93996, 10.85629, 7.03743, 1.93996, 3.68764, 7.03743, 1.92359, 7.27197, 7.12733, 4.49929, 10.85597, 7.04268, 4.49929, 3.68795, 7.04268, 4.49929, 7.27197, 7.13831, 7.05863, 10.85629, 7.03743, 7.05863, 3.68764, 7.03743, 7.07501, 7.27197, 7.12733, 0.64275, 1.81799, 5.66057, 0.64275, 5.49287, 5.81334, 0.64275, 9.05105, 5.81334, 3.21122, 1.81799, 5.74651, 3.21793, 5.49623, 5.82077, 3.21793, 9.04769, 5.82077, 5.78738, 1.81799, 5.74651, 5.78066, 5.49623, 5.82077, 5.78066, 9.04769, 5.82077, 1.93418, 3.66691, 4.49131, 1.92918, 7.27197, 4.50703, 1.93418, 10.87701, 4.49131, 4.49929, 3.66697, 4.50198, 4.49929, 7.27197, 4.50489, 4.49929, 10.87695, 4.50198, 7.06442, 3.66691, 4.49131, 7.06941, 7.27197, 4.50703, 7.06442, 10.87701, 4.49131, 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, 10.00349]]}, "stress": {"__ndarray__": [[6], "float64", [0.008721535327998216, 0.0086322130908977, 0.003202530815508952, -0.0, -0.0, -0.0]]}, "unique_id": "ae891ab7275799b4ae5ba39c39572658", "user": "hecc"}, "ids": [1], "nextid": 2}