{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [20.0, 0.0, 0.0, 0.0, 20.0, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 20.63617286277091, "energy": -593.60180423, "forces": {"__ndarray__": [[78, 3], "float64", [0.001995, -0.000939, 0.003091, 0.000779, -0.000125, -0.000746, 0.001736, 0.000486, 0.002913, 0.000729, 0.001086, -0.000711, 0.001767, 0.000949, -0.001972, -0.001568, -0.002844, 0.001031, 0.002347, -0.000668, 0.002695, -0.000877, 1.6e-05, 0.001692, 0.002598, 0.002079, 9.3e-05, -0.002118, -4.6e-05, -0.001093, -0.000826, 3.9e-05, 0.000861, -0.001366, -0.001267, 0.00136, -0.003447, -0.004609, 0.002871, -0.000417, -0.000887, -0.007762, 0.000281, 0.000394, 0.000706, 0.001242, 0.001948, -0.003043, 0.001292, -0.002178, -0.000437, 0.00418, 0.003409, 0.002622, 2.8e-05, -0.002475, 0.002131, -0.000511, -0.004918, -0.002517, 0.00448, -0.001044, 0.005325, 0.0034, 0.001083, -0.001153, -0.000243, -0.000909, -0.003112, 0.001066, -0.005789, 1.7e-05, -0.0032, 0.00079, -0.004502, 0.000454, 0.001038, 0.000632, -0.005631, -0.002662, 0.001315, 0.000417, 0.001712, 0.000233, -0.003202, -0.003267, 0.002256, -0.001429, 0.002289, -0.000759, -0.001406, -0.000162, -0.000271, -0.000714, 0.001593, 0.005151, 0.000761, 0.005518, -0.00158, -0.001718, 0.004114, 0.001066, -0.002195, 0.000953, 0.004607, -0.004356, 0.00079, -0.001214, -0.004668, 0.002463, 0.003895, -0.003596, 0.000542, -0.001557, 0.000995, 0.002596, 0.001201, -0.003388, -0.004019, -0.003566, 0.002532, 0.002531, 0.001832, -0.000914, -0.000492, 0.002895, 0.004002, 0.000588, -0.003267, 0.001091, -0.002352, -0.001113, 4e-06, -0.002708, -0.001457, -0.000789, 0.001229, -0.001086, 0.004499, 0.001313, -0.000824, 0.001289, 0.001015, 0.001755, -0.00096, 0.000821, -0.001516, -6.1e-05, 0.000203, 0.001023, -0.005361, 0.001633, 0.00222, 0.000493, 0.00052, -0.000969, 0.00106, 0.000681, 0.003002, -0.001964, 0.002095, -0.002038, 0.002658, 0.001669, 0.000187, -0.001034, 0.000684, -0.002336, -0.001946, -0.000809, -2.5e-05, 0.002461, -0.002102, 0.002356, -0.000713, -0.002508, -0.004722, 0.001511, -0.002232, 0.002034, 0.004925, 0.002918, 0.000826, 0.001525, -0.004057, -0.005058, 0.004435, 0.00196, -0.001743, 0.001964, -0.002465, 0.002072, 0.001288, 0.000811, -0.002404, -0.001503, -0.003077, -0.000427, -0.00075, 0.002061, -0.001833, -0.00281, -0.000343, 0.001126, 0.001557, 0.003079, -0.000377, 6.9e-05, 0.001278, -0.001385, -0.002149, -0.000418, -0.000641, 0.000684, 0.000267, 0.000191, 0.002182, 0.003124, 0.000214, -0.001663, -0.002012, -0.000444, 0.000762, 0.001563, 0.000149, 0.002311, 0.001325, 0.000152, -0.002961, -0.003949, 0.002601, -0.001394, -0.000925, -0.00274]]}, "free_energy": -593.8390889, "key_value_pairs": {"perms_num": 1}, "mtime": 25.33641889482236, "numbers": {"__ndarray__": [[78], "int32", [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[78, 3], "float64", [7.37536, 13.25376, 12.70631, 5.15714, 10.8102, 10.83215, 6.09464, 11.49228, 12.70781, 6.80653, 13.68118, 8.98047, 7.73289, 14.35421, 10.83049, 5.5113, 11.89837, 8.98066, 8.2282, 9.85164, 14.58535, 5.96779, 9.09772, 7.33385, 9.59481, 11.73404, 14.58357, 9.61062, 14.11354, 7.33184, 10.59996, 14.83152, 9.31085, 5.59025, 7.93544, 9.31332, 10.44802, 8.25323, 5.34258, 14.48732, 12.06696, 10.72, 11.7969, 10.1112, 5.34259, 9.4221, 5.09354, 10.72378, 14.11595, 10.92025, 12.67414, 10.3998, 5.80329, 12.67657, 7.84162, 12.53184, 12.00856, 6.25029, 10.78001, 10.66052, 6.92479, 11.2709, 12.00993, 7.43625, 12.84196, 9.33334, 8.09952, 13.32394, 10.65868, 6.50384, 11.55881, 9.3341, 9.60776, 13.35861, 10.54324, 8.47226, 12.53444, 8.27361, 9.23366, 12.20538, 12.50504, 7.66566, 10.04806, 12.50745, 7.11695, 10.66823, 8.27474, 6.68404, 9.33471, 10.54592, 10.18582, 12.79385, 11.67679, 8.16835, 11.32927, 7.64519, 7.40106, 8.9607, 11.67934, 8.70128, 9.97314, 13.58764, 6.8372, 9.21999, 8.01448, 9.62544, 11.24555, 13.58625, 9.76314, 13.24868, 8.01202, 10.43202, 13.73407, 9.35013, 6.58192, 8.43431, 9.35275, 9.10288, 10.64984, 6.77409, 11.5911, 12.45751, 11.74717, 8.15642, 7.72859, 11.74933, 11.02961, 10.6899, 13.30595, 11.77452, 12.98949, 9.39056, 10.78653, 12.27161, 7.41358, 9.66428, 8.81023, 13.30719, 8.08197, 8.54788, 7.41656, 7.70559, 7.38736, 9.39341, 10.42325, 11.13318, 6.6937, 11.98656, 11.37742, 12.55901, 9.05204, 9.24427, 6.69517, 12.36435, 12.54346, 10.57368, 9.30643, 7.68711, 12.56074, 8.31352, 6.96589, 10.57641, 11.01194, 9.26711, 13.28544, 11.98304, 12.2637, 8.18392, 8.46001, 7.41248, 8.18684, 10.43811, 8.68422, 6.3579, 13.52165, 11.54104, 10.63065, 11.3832, 9.98709, 6.35768, 9.62386, 6.17439, 10.63388, 13.26178, 10.73775, 12.00045, 10.30896, 6.6719, 12.00269, 11.99384, 8.5542, 12.53032, 12.82042, 11.10567, 8.18539, 9.82031, 6.97347, 8.18879, 10.79979, 7.65091, 7.39387, 13.47667, 10.68935, 9.38829, 13.01497, 9.26257, 11.81901, 11.63598, 7.36313, 11.82066, 12.47736, 9.96352, 7.39255, 10.41981, 6.47954, 9.39153, 12.81447, 8.82842, 8.14587, 13.21658, 8.57964, 10.60924, 11.74454, 6.94279, 9.40657, 12.34678, 7.38136, 10.61025, 11.98439, 7.68216, 8.14646, 13.44527, 9.28635, 9.40469]]}, "stress": {"__ndarray__": [[6], "float64", [9.252413128209343e-05, 9.584461413706332e-05, 9.956455357608974e-05, 1.373132007694317e-06, 2.346807431332105e-06, 5.604875195043166e-06]]}, "unique_id": "3f3db0f0f608638fc9d51ca5f0a64b91", "user": "mse-gucc"}, "ids": [1], "nextid": 2}