{"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": 20.63554605587248, "energy": -669.86426177, "forces": {"__ndarray__": [[96, 3], "float64", [-0.00788, -0.015826, 0.007052, -0.000717, 3.5e-05, 0.013328, -0.007576, -0.005841, -0.007205, -0.004872, 0.005523, -0.017634, 0.008719, 0.011681, 0.011186, 0.007566, 0.010981, -0.004565, -0.00184, 0.000703, 0.001716, -0.003725, 0.00602, -0.004838, -0.004533, -0.000618, 0.00141, -0.006313, 7.1e-05, 0.004203, -0.006347, 0.002031, -0.000606, 0.001944, 0.003613, -0.008717, -0.005944, -0.003543, -0.003514, -0.002367, 0.012706, -0.001009, 0.002312, 0.001294, 0.007179, 0.001631, 0.014538, -0.00199, -0.004586, 0.002402, 0.005862, -0.006816, 0.003841, 0.000942, 0.004586, -0.002402, -0.005862, 0.006816, -0.003841, -0.000942, -0.001631, -0.014538, 0.00199, -0.001944, -0.003613, 0.008717, -0.002312, -0.001294, -0.007179, 0.006313, -7.1e-05, -0.004203, 0.002367, -0.012706, 0.001009, 0.006347, -0.002031, 0.000606, 0.005944, 0.003543, 0.003514, 0.003725, -0.00602, 0.004838, 0.004533, 0.000618, -0.00141, 0.00184, -0.000703, -0.001716, 0.007576, 0.005841, 0.007205, -0.007566, -0.010981, 0.004565, -0.008719, -0.011681, -0.011186, 0.000717, -3.5e-05, -0.013328, 0.004872, -0.005523, 0.017634, 0.00788, 0.015826, -0.007052, 0.009714, 0.026954, 0.010806, -0.016612, -0.012152, 0.021826, -0.00379, -0.005828, -0.001163, 0.002019, 0.017427, -0.012177, -0.005595, -0.004761, -0.014242, -0.008587, -0.015618, -0.005113, -0.004451, 0.018959, 0.003922, 0.009011, 0.021257, -0.027292, 0.01575, 0.008498, 0.025617, -0.011004, 0.000806, 0.012839, -0.013011, 0.013465, -0.003615, -0.018972, -0.021415, -0.007948, -0.008223, 0.005557, -0.007463, -0.005397, -0.003702, 0.002523, -0.000685, 0.001974, -0.002667, -0.003308, 0.005173, 0.022674, -0.016559, -0.011482, -0.014963, -0.019504, 0.006802, 0.001932, -0.023295, 0.01321, 0.002927, 0.010765, 0.022637, -0.001236, -0.018596, 0.006844, 0.009093, 0.006559, -0.023484, 0.004126, 0.001943, -0.006086, 0.004837, 0.021394, 0.003635, 0.00406, 0.006072, -0.010953, -0.00735, 0.011485, 0.006334, 0.006029, 0.014847, -0.007389, 0.005846, -0.005542, -0.021284, -0.002499, 0.001289, 0.009377, -0.015902, -0.00532, -0.000121, 0.012496, 0.005542, 0.021284, 0.002499, -0.001289, -0.009377, 0.015902, -0.006072, 0.010953, 0.00735, 0.00532, 0.000121, -0.012496, -0.014847, 0.007389, -0.005846, -0.011485, -0.006334, -0.006029, -0.006559, 0.023484, -0.004126, -0.021394, -0.003635, -0.00406, -0.001943, 0.006086, -0.004837, 0.019504, -0.006802, -0.001932, 0.018596, -0.006844, -0.009093, 0.003308, -0.005173, -0.022674, -0.010765, -0.022637, 0.001236, 0.016559, 0.011482, 0.014963, 0.023295, -0.01321, -0.002927, 0.005397, 0.003702, -0.002523, 0.000685, -0.001974, 0.002667, 0.008223, -0.005557, 0.007463, -0.01575, -0.008498, -0.025617, 0.018972, 0.021415, 0.007948, 0.013011, -0.013465, 0.003615, -0.009011, -0.021257, 0.027292, 0.011004, -0.000806, -0.012839, 0.004451, -0.018959, -0.003922, 0.00379, 0.005828, 0.001163, 0.008587, 0.015618, 0.005113, 0.005595, 0.004761, 0.014242, -0.002019, -0.017427, 0.012177, -0.009714, -0.026954, -0.010806, 0.016612, 0.012152, -0.021826]]}, "free_energy": -669.86426177, "key_value_pairs": {"perms_num": 6}, "mtime": 25.585535798307617, "numbers": {"__ndarray__": [[96], "int32", [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 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__": [[96, 3], "float64", [9.21225, 14.79304, 10.83426, 7.66229, 13.66108, 7.67771, 8.70685, 13.2087, 13.50696, 6.52528, 10.23119, 13.48542, 5.80202, 11.12375, 7.67534, 5.19806, 9.25372, 10.80337, 10.60254, 14.19705, 12.60461, 7.42054, 11.89634, 6.19173, 6.17945, 8.11833, 12.5722, 8.29083, 9.93721, 14.76171, 5.823, 8.94949, 7.34385, 9.77467, 11.5988, 14.68192, 9.83496, 14.09919, 7.2279, 10.60573, 14.94816, 9.13968, 5.67226, 7.72876, 9.20365, 12.64812, 13.99785, 9.17971, 9.6763, 8.17893, 14.50073, 7.5561, 7.90862, 6.3477, 10.3237, 11.82107, 5.49927, 12.4439, 12.09138, 13.6523, 7.35188, 6.00215, 10.82029, 10.22533, 8.4012, 5.31808, 14.32774, 12.27124, 10.79635, 11.70917, 10.06279, 5.23829, 9.39427, 5.05184, 10.86032, 14.177, 11.05051, 12.65615, 10.16504, 5.90081, 12.7721, 12.57946, 8.10366, 13.80827, 13.82055, 11.88167, 7.4278, 9.39746, 5.80295, 7.39539, 11.29315, 6.7913, 6.49304, 14.80194, 10.74628, 9.19663, 14.19798, 8.87625, 12.32466, 12.33771, 6.33892, 12.32229, 13.47472, 9.76881, 6.51458, 10.78775, 5.20696, 9.16574, 8.2627, 12.11128, 11.72688, 6.86259, 10.5697, 10.54254, 7.45809, 10.99515, 11.72857, 7.905, 12.38238, 9.37383, 8.49531, 12.80748, 10.54229, 7.08861, 11.25301, 9.36956, 9.61992, 13.78172, 10.65468, 8.29072, 12.8137, 8.00585, 9.19721, 12.50226, 12.81325, 7.36919, 9.97903, 12.81808, 6.79449, 10.75616, 7.99308, 6.29086, 9.20258, 10.64811, 10.3111, 13.31324, 12.00876, 7.87669, 11.54328, 7.13406, 6.94471, 8.67959, 12.0063, 8.65594, 9.96992, 13.72708, 6.71718, 9.18363, 7.93581, 9.6372, 11.24792, 13.64169, 9.78339, 13.28714, 7.97721, 10.45437, 13.8765, 9.32151, 6.54752, 8.393, 9.33197, 9.04147, 10.68022, 6.80079, 11.52765, 12.49791, 11.74576, 8.10739, 7.78351, 11.76568, 10.94845, 10.65421, 13.19255, 11.87756, 13.21902, 9.36107, 10.75113, 12.21542, 7.54274, 9.61018, 8.73961, 13.54407, 7.92468, 8.4681, 7.23387, 7.77167, 7.51437, 9.38937, 10.38982, 11.26039, 6.45593, 12.07532, 11.5319, 12.76613, 9.05155, 9.34579, 6.80745, 12.22833, 12.48563, 10.61063, 9.24887, 7.78458, 12.45726, 8.12244, 6.78098, 10.63893, 10.95853, 9.31978, 13.19921, 11.89261, 12.21649, 8.23432, 8.47235, 7.50209, 8.25424, 10.3628, 8.75208, 6.35831, 13.45248, 11.607, 10.66803, 11.34406, 10.03008, 6.27292, 9.54563, 6.1235, 10.67849, 13.28282, 10.81637, 12.06419, 10.21661, 6.71286, 12.02279, 12.12331, 8.45672, 12.86594, 13.05529, 11.32041, 7.9937, 9.6889, 6.68676, 7.99124, 10.80279, 7.49774, 7.18675, 13.70914, 10.79742, 9.35189, 13.20551, 9.24384, 12.00692, 11.70928, 7.1863, 11.99415, 12.63081, 10.02097, 7.18192, 10.38008, 6.21828, 9.34532, 12.54191, 9.00485, 8.27143, 12.91139, 8.74699, 10.63044, 11.50469, 7.19252, 9.45771, 12.095, 7.61762, 10.62617, 11.7373, 7.88872, 8.27312, 13.13741, 9.4303, 9.45746]]}, "stress": {"__ndarray__": [[6], "float64", [4.2386088473873204e-05, 1.5279214340162217e-05, 3.22873267081941e-05, 2.114623291849248e-05, 8.738112776236563e-06, -1.795058024604025e-05]]}, "unique_id": "e54c99ac0fcedd34b4de065e1ec8c42c", "user": "mse-gucc"}, "ids": [1], "nextid": 2}