{"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": 20.63615730235967, "energy": -614.04615005, "forces": {"__ndarray__": [[84, 3], "float64", [0.003705, -0.001159, -0.001936, 0.005235, -0.001352, -4e-05, 0.00296, -0.000766, -0.000605, 0.001942, -0.001408, -0.000869, 0.001428, 0.001394, -5e-05, 0.003254, -0.000669, 9e-05, 0.001389, -0.003789, -0.004744, 0.003804, 0.000493, 0.002651, 0.000598, -0.005555, -0.002425, 0.003946, 0.002406, 0.001182, 0.00436, -0.003086, 0.005069, 0.002901, 0.001154, -0.004534, -0.004471, 0.003159, -0.00098, -0.005211, 0.001417, 0.001311, -0.00502, 0.001669, -0.001389, -0.004169, 0.004605, 0.000894, -0.004824, 0.003682, -0.001362, -0.006373, 0.001441, 0.00065, -0.00039, -0.003444, -0.001904, -0.001843, 0.000469, -0.000432, -0.000831, 7.1e-05, 0.001373, -0.001572, -0.001356, -1e-06, -0.001725, -0.000922, -0.001027, 0.00203, -0.003039, 0.000426, -0.000315, 0.005478, -0.001083, -0.000231, 0.002198, 0.005925, -0.003401, 0.000941, -0.001768, -0.003184, 0.001169, 0.000408, -0.000733, -0.001098, 0.002195, 0.003272, 0.003464, -0.003546, -0.002232, 0.002452, 0.005805, -0.006018, 0.001051, -0.000475, 0.002182, 0.004949, -0.000368, -0.004967, -0.002438, -0.001975, -0.002288, 0.007804, -0.001386, -0.001088, 0.002767, 0.003159, 0.001354, -0.001281, -0.002786, -0.002871, 0.001875, 0.007916, 0.000123, 0.004999, -0.002609, 0.006662, 0.003647, 0.001064, 0.003876, -0.004216, 0.003188, 0.000407, -0.006203, -0.000905, 0.008812, 0.001785, 0.006453, -0.00028, -0.006048, -0.007644, 0.00214, 0.00207, -0.002099, 0.005503, -0.003188, -0.005407, -0.000468, 0.001329, 0.000858, 0.006798, -0.000854, 0.003778, -0.008927, 0.00642, 0.002997, -0.004907, 0.000925, 0.000492, -0.005302, 0.001333, 0.000473, -0.007531, -0.002689, -0.00233, -0.005495, 0.005256, 0.002105, -0.001048, 0.002958, 0.003743, -0.004263, -0.005245, -0.001367, 0.011733, 0.004918, -0.002732, -0.00054, 0.005639, -0.000871, 0.000387, -0.00247, 0.004271, 4e-05, 0.003197, 0.005595, -0.003101, 0.001769, -0.002632, -0.001501, -0.004038, -0.000597, -0.003809, -0.001221, 0.000534, -0.00228, 0.002696, 0.005192, 0.001539, -0.005046, -0.002805, 0.004798, 0.000617, 0.000544, 0.001735, -0.002533, -0.001458, 0.001311, -0.003787, 7.5e-05, 0.000261, -0.006284, 0.002182, 0.008017, -0.000824, 0.00042, 0.005361, 0.001883, -0.010348, 0.003676, -0.00233, 0.000265, -0.002419, 0.000137, -0.000699, 0.002294, -0.002702, 0.000212, 0.001473, -0.003223, -0.008798, -0.007624, -0.003925, 0.008369, -0.002599, 0.000517, 0.000522, -4.3e-05, 0.003765, -0.003493, -0.00568, 0.002874, 0.002072, 0.003037, -0.002949, 0.00308, 0.001969, -0.004057, -0.002856, 0.003807, -0.001006, -0.001582, -0.001799, 0.000304, 0.000377, 0.00405, -0.003368, 0.000142, -0.000794, -0.005577, -0.001136]]}, "free_energy": -614.33683604, "key_value_pairs": {"perms_num": 6}, "mtime": 25.58503497977428, "numbers": {"__ndarray__": [[84], "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, 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__": [[84, 3], "float64", [7.21571, 13.29257, 12.63479, 5.1193, 10.98391, 10.85223, 6.00809, 11.6309, 12.63223, 6.68387, 13.70314, 9.10629, 7.55609, 14.33808, 10.85353, 5.45374, 12.01091, 9.10519, 9.66817, 14.83728, 10.82786, 7.9193, 13.56566, 7.32739, 9.1287, 13.17667, 13.6549, 6.70858, 9.8492, 13.6548, 5.96672, 10.87896, 7.32575, 5.29717, 8.82122, 10.8246, 10.44972, 8.23068, 5.40689, 14.45413, 12.03053, 10.67273, 11.82212, 10.11918, 5.40597, 9.44206, 5.13691, 10.67385, 14.0741, 10.86297, 12.65851, 10.43603, 5.85864, 12.65853, 13.94388, 8.46767, 7.29005, 14.52645, 8.06993, 11.00072, 12.3146, 5.62276, 9.16347, 13.23259, 6.29007, 11.00046, 12.6731, 6.72142, 7.29117, 14.87937, 9.1486, 9.16282, 7.79158, 12.58079, 12.0301, 6.18873, 10.8122, 10.6762, 6.86406, 11.30366, 12.02875, 7.3796, 12.88608, 9.33484, 8.05009, 13.37429, 10.67824, 6.4457, 11.60137, 9.33384, 9.59444, 13.74168, 10.65511, 8.28556, 12.78982, 8.03404, 9.18879, 12.4939, 12.77982, 7.37699, 10.00198, 12.78006, 6.8175, 10.77033, 8.03304, 6.31664, 9.23019, 10.6535, 10.21412, 12.99932, 11.80487, 8.04455, 11.4221, 7.46216, 7.21164, 8.87021, 11.80542, 8.79665, 10.03367, 13.24798, 7.09722, 9.3177, 8.24339, 9.59683, 11.13391, 13.24724, 9.754, 12.97251, 8.2444, 10.3316, 13.3928, 9.40208, 6.87654, 8.63795, 9.40061, 9.03371, 10.70366, 6.81779, 11.50007, 12.49583, 11.75408, 8.08702, 7.80215, 11.7553, 10.99688, 10.6895, 13.27155, 11.73678, 12.9643, 9.40002, 10.76479, 12.25818, 7.45279, 9.65096, 8.8389, 13.27242, 8.08912, 8.5768, 7.45227, 7.71718, 7.43348, 9.39935, 10.3971, 11.15424, 6.71036, 11.94933, 11.39156, 12.56133, 9.02564, 9.26772, 6.71025, 12.32921, 12.55787, 10.57852, 9.27605, 7.71578, 12.56274, 8.28445, 6.99524, 10.57889, 11.01734, 9.26009, 13.33502, 12.00752, 12.30007, 8.16113, 8.43223, 7.38115, 8.16039, 10.42349, 8.71937, 6.40551, 13.46265, 11.52787, 10.63395, 11.35001, 9.99339, 6.40496, 9.6137, 6.23519, 10.63484, 13.20625, 10.74071, 11.97354, 10.28387, 6.72223, 11.97438, 11.91067, 8.61134, 12.41504, 12.70574, 11.04783, 8.26564, 9.83811, 7.10277, 8.26562, 10.8076, 7.7376, 7.47502, 13.37715, 10.6388, 9.42689, 12.93453, 9.28456, 11.7324, 11.58603, 7.42977, 11.7334, 12.40261, 9.9301, 7.47403, 10.43361, 6.5905, 9.4273, 13.11312, 8.70141, 7.98551, 13.52908, 8.41055, 10.65679, 11.93741, 6.65171, 9.33041, 12.60083, 7.13366, 10.65713, 12.19503, 7.4402, 7.98651, 13.78435, 9.18949, 9.3294]]}, "stress": {"__ndarray__": [[6], "float64", [0.00012240847697682247, 9.072033514471316e-05, 0.00012207143548402478, 1.7001870858905996e-05, -1.9479749981881653e-05, -1.645261805582827e-05]]}, "unique_id": "78d2b63948d3d80841d3e22db43154b5", "user": "mse-gucc"}, "ids": [1], "nextid": 2}