{"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": 20.635552115834727, "energy": -664.7059363, "forces": {"__ndarray__": [[96, 3], "float64", [0.014319, -0.005832, -0.01223, 0.003745, -0.013098, 0.002461, 0.01227, 0.002621, 0.002738, -0.004493, -0.003196, -0.006004, -0.00452, 0.000617, 0.005007, -0.001916, 0.006225, 0.002348, 0.002702, 0.022212, 0.022934, -0.012604, 0.012589, -0.022417, -0.01623, -0.012129, 0.0116, -0.016378, 0.020319, -0.014033, -0.007266, 0.019339, 0.016326, -0.02948, -0.005859, 0.011027, 0.010111, 0.006676, 0.015397, 0.009479, 0.003939, -0.006452, 0.001303, 0.011835, -0.020582, 0.006672, -0.002173, 0.002677, 0.003606, -0.006829, -0.000258, -0.01731, -0.022797, 0.001054, -0.006672, 0.002173, -0.002677, -0.003606, 0.006829, 0.000258, -0.010111, -0.006676, -0.015397, 0.01731, 0.022797, -0.001054, -0.001303, -0.011835, 0.020582, -0.009479, -0.003939, 0.006452, 0.016378, -0.020319, 0.014033, 0.02948, 0.005859, -0.011027, 0.007266, -0.019339, -0.016326, -0.002702, -0.022212, -0.022934, 0.01623, 0.012129, -0.0116, 0.012604, -0.012589, 0.022417, 0.00452, -0.000617, -0.005007, 0.001916, -0.006225, -0.002348, 0.004493, 0.003196, 0.006004, -0.014319, 0.005832, 0.01223, -0.01227, -0.002621, -0.002738, -0.003745, 0.013098, -0.002461, -0.010908, -0.002527, 1.8e-05, -0.009304, 0.003531, -0.003183, -0.0103, 0.011011, 0.006512, -0.008245, -0.001095, -0.009206, 0.006679, 0.009201, 0.004362, -0.011715, 0.008236, 0.007183, -0.015649, 0.00191, -0.01422, -0.012014, -0.013125, 0.015786, 0.001193, 0.009913, -0.025141, -0.022517, 0.011316, -0.006179, -0.005493, 0.026228, 0.010965, 0.012591, 0.021419, 0.030134, 0.026046, 0.012291, 0.005512, -0.001463, -0.011708, -0.026065, 0.005778, -0.024599, 0.014468, -0.009384, -0.00674, 0.005411, -0.001765, -0.006891, -0.005519, -0.011384, -0.021488, 0.006858, 0.009235, 0.010126, 0.00587, -0.005607, 0.009614, 0.025816, -0.006059, 0.007957, -0.033614, -0.007536, -0.005932, 0.01698, -0.007378, -0.004493, -0.010674, 0.007047, 0.0202, -0.00129, 0.007065, -0.007661, 0.003241, 0.007199, 0.014968, 0.006108, 0.018591, -0.002098, 0.00199, -0.013279, -0.011076, 0.008718, -0.004836, 0.014267, -0.008861, 0.015523, -0.007719, -0.005444, 0.013279, 0.011076, -0.008718, 0.004836, -0.014267, 0.008861, -0.007065, 0.007661, -0.003241, -0.015523, 0.007719, 0.005444, -0.018591, 0.002098, -0.00199, -0.007199, -0.014968, -0.006108, 0.007536, 0.005932, -0.01698, -0.007047, -0.0202, 0.00129, 0.007378, 0.004493, 0.010674, 0.011384, 0.021488, -0.006858, 0.006059, -0.007957, 0.033614, 0.009384, 0.00674, -0.005411, 0.005607, -0.009614, -0.025816, 0.001765, 0.006891, 0.005519, -0.009235, -0.010126, -0.00587, 0.001463, 0.011708, 0.026065, -0.005778, 0.024599, -0.014468, -0.026046, -0.012291, -0.005512, -0.001193, -0.009913, 0.025141, -0.012591, -0.021419, -0.030134, 0.005493, -0.026228, -0.010965, 0.012014, 0.013125, -0.015786, 0.022517, -0.011316, 0.006179, 0.015649, -0.00191, 0.01422, 0.0103, -0.011011, -0.006512, 0.011715, -0.008236, -0.007183, -0.006679, -0.009201, -0.004362, 0.008245, 0.001095, 0.009206, 0.010908, 0.002527, -1.8e-05, 0.009304, -0.003531, 0.003183]]}, "free_energy": -664.7059363, "key_value_pairs": {"perms_num": 6}, "mtime": 25.585776858825216, "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", [6.21084, 11.59603, 12.48657, 7.63477, 14.10656, 10.78885, 5.66659, 11.91481, 9.1983, 10.15052, 14.19525, 12.52295, 7.198, 12.06693, 6.55725, 6.03466, 8.54488, 12.48184, 9.25047, 11.62195, 14.51384, 9.53365, 14.2342, 7.67066, 5.5439, 8.26168, 9.15371, 8.57355, 11.04888, 5.25343, 12.24491, 13.71005, 12.62146, 7.1553, 6.71095, 12.6033, 11.3561, 11.1013, 14.74076, 12.23374, 14.3568, 9.1693, 10.98188, 13.32046, 6.31851, 9.31035, 8.53607, 14.69499, 7.06429, 8.11755, 6.46389, 6.59695, 6.35178, 9.191, 10.68965, 11.46393, 5.30501, 12.93571, 11.88245, 13.53611, 8.6439, 8.8987, 5.25924, 13.40305, 13.64822, 10.809, 9.01812, 6.67954, 13.68149, 7.76626, 5.6432, 10.8307, 11.42645, 8.95112, 14.74657, 12.8447, 13.28905, 7.3967, 7.75509, 6.28995, 7.37854, 10.74953, 8.37805, 5.48616, 14.4561, 11.73832, 10.84629, 10.46635, 5.7658, 12.32934, 12.802, 7.93307, 13.44275, 13.96534, 11.45512, 7.51816, 9.84948, 5.80475, 7.47705, 13.78916, 8.40397, 7.51343, 14.33341, 8.08519, 10.8017, 12.36523, 5.89344, 9.21115, 8.16239, 12.22922, 11.78573, 6.71203, 10.62333, 10.59009, 7.09464, 11.19597, 11.94151, 7.77533, 12.48457, 9.35857, 8.21945, 13.17832, 10.60381, 6.66622, 11.44961, 9.3462, 9.71637, 13.434, 10.55838, 8.48304, 12.46821, 8.21921, 9.31193, 12.22724, 12.47671, 7.66244, 9.94683, 12.59288, 7.10504, 10.62378, 8.14946, 6.72692, 9.28194, 10.59632, 10.2916, 13.25825, 11.94488, 7.8977, 11.50095, 7.20677, 7.00828, 8.7288, 11.98209, 8.82659, 9.95245, 13.23816, 7.15538, 9.29407, 8.18766, 9.5964, 11.22325, 13.54015, 9.75847, 13.22373, 8.06498, 10.41136, 13.37057, 9.42441, 6.61296, 8.47982, 9.34609, 8.89676, 10.78563, 6.26821, 11.79415, 12.90166, 12.03231, 7.80427, 7.40461, 12.05478, 11.0918, 10.81346, 13.71532, 11.90094, 13.31638, 9.33544, 10.82481, 12.58751, 7.11973, 9.58692, 8.73251, 13.64324, 7.84502, 8.43483, 7.17879, 7.37112, 7.11619, 9.33177, 10.41308, 11.26749, 6.35676, 12.15498, 11.56517, 12.82121, 8.9082, 9.18654, 6.28468, 12.62888, 12.88381, 10.66823, 9.17519, 7.41249, 12.88027, 8.09906, 6.68362, 10.66456, 11.10324, 9.21437, 13.73179, 12.19573, 12.59539, 7.94522, 8.20585, 7.09834, 7.96769, 10.4036, 8.77675, 6.45985, 13.38704, 11.52018, 10.65391, 11.17341, 10.04755, 6.76184, 9.58864, 6.62943, 10.57559, 12.84462, 10.70593, 11.81234, 10.24153, 6.77627, 11.93502, 12.1023, 8.49905, 12.79323, 12.99172, 11.2712, 8.01791, 9.7084, 6.74175, 8.05512, 10.68807, 7.77276, 7.52329, 13.27308, 10.71806, 9.40368, 12.89496, 9.37622, 11.85054, 11.51696, 7.53179, 11.78079, 12.33756, 10.05317, 7.40712, 10.28363, 6.566, 9.44162, 12.90536, 8.80403, 8.05849, 13.33378, 8.55039, 10.6538, 11.78055, 6.82168, 9.39619, 12.22467, 7.51543, 10.64143, 11.83761, 7.77078, 8.21427, 13.28797, 9.37667, 9.40991]]}, "stress": {"__ndarray__": [[6], "float64", [6.853177020219817e-05, 2.942247401941368e-05, -2.488489688489655e-05, 2.733780997136867e-06, -2.3411900731188102e-05, -5.723463868434947e-06]]}, "unique_id": "c20c8546d2f1df78d561f4d592f13f54", "user": "mse-gucc"}, "ids": [1], "nextid": 2}