{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [19.799326478, -0.016678156, 0.019481549, -0.016668505, 19.624808178, -0.035035512, 0.019510225, -0.035032574, 19.694053284]]}, "ctime": 20.60262114657685, "energy": -618.42844591, "forces": {"__ndarray__": [[84, 3], "float64", [-0.009583, 0.007212, 0.000957, -0.017312, 0.003743, -0.003441, 0.001176, -0.016425, -0.00324, -0.006264, 0.017991, -0.012618, 0.000278, 0.002013, 0.002993, 0.002678, 0.002647, -0.000652, 0.000315, 3.9e-05, -0.005525, -0.010782, 0.022286, -0.005769, -0.0101, 0.005554, 0.011874, -0.016, 0.000872, 0.022692, -0.004996, -0.000632, 0.014873, -0.001979, 0.017941, -0.005068, -0.001179, -0.006458, 0.015846, 0.006734, 0.018819, -0.015706, 0.006414, 0.002661, 0.019641, 0.01257, 0.013632, -0.01055, 0.021537, 0.018433, -8.9e-05, 0.005614, 0.007235, -0.005404, 0.012223, -0.002909, 0.022281, -0.002148, 0.011648, 0.014905, -0.005566, -0.001666, 0.001434, -0.012562, 0.007941, -0.010637, -0.000214, -0.00329, 0.001076, 0.013168, -0.001957, 0.009213, 0.016049, -0.006062, 0.027832, -0.018146, 0.017978, 0.024136, -0.017925, -0.013292, 0.01428, -0.027173, -0.015137, -0.019992, 0.006045, 0.021631, -0.001047, 0.00195, 0.017741, -0.021694, 0.014824, 0.019478, -0.035303, 0.009329, -0.00299, -0.027873, 0.009999, -0.018195, 0.017198, 0.007589, -0.00231, -0.009329, 0.001786, 0.000882, 6.8e-05, 0.037472, -0.034194, 0.054074, 0.046725, 0.007307, -0.010735, -0.018975, -0.011675, -0.012551, -0.040407, -0.045093, -0.026137, 0.008346, 0.007547, -0.007347, 0.000581, 0.00225, -0.028716, 0.030594, -0.00482, 0.016625, 0.00103, 0.004144, 0.007978, 0.012709, 0.002827, 0.01651, -0.032031, 0.001747, 0.025098, 0.013803, -0.002371, -0.037184, -0.04911, 0.014653, -0.022329, 0.042641, -0.028621, 0.015603, -0.033165, 0.010855, 0.012804, 0.005362, -0.006125, 0.016716, 0.018681, 0.037866, 0.042733, -0.048357, 0.000238, -0.001611, 0.006437, 0.021138, -0.029509, -0.022948, -0.002826, -0.012777, -0.013068, -0.019721, 0.003562, -0.004943, -0.007114, 0.006044, -0.002833, 0.008647, 0.026544, -0.015425, 0.029007, -0.029465, 0.022003, -0.003783, 0.00659, -0.01531, -0.004007, -0.013389, 0.01712, 0.004695, 0.001134, 0.014818, -0.004119, 0.001052, -0.001944, -0.013768, -0.037445, 0.008865, -0.011427, -0.007173, 0.001479, 0.005249, 0.041843, -0.018841, 0.007877, -0.027597, -0.034234, 0.018294, 0.030082, 0.015283, -0.019445, 0.019559, -0.018928, 0.025211, 0.010242, -0.00687, -0.020394, 0.009403, 0.000581, -0.004449, -0.03317, -0.030706, -0.01508, 0.002802, 0.040727, -0.040619, -0.002071, 0.000295, 0.019053, -0.060846, 0.015816, -0.030031, 0.003114, 0.006659, -0.039889, -0.013016, 0.000898, 0.007019, -0.021396, 0.017529, -0.049917, 0.006309, 0.009077, 0.029117, 0.027824, 0.030786, 0.003719, 0.043969, -0.00116, 0.011754, -0.020118, -0.00673, 0.001749, 0.037397, 0.003303, -0.002204, -0.018617, -0.001984, -0.007322, -0.039772]]}, "free_energy": -618.5776679, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977053059675, "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", [7.10535, 12.99823, 12.44171, 5.03989, 10.52578, 10.59504, 5.86221, 11.34466, 12.40026, 6.53077, 13.39921, 8.90093, 7.44961, 14.05998, 10.6329, 5.3838, 11.58922, 8.78546, 9.55966, 14.38735, 10.95504, 7.81534, 13.2858, 7.12462, 9.13986, 13.09145, 13.15978, 6.60543, 9.56829, 13.45252, 9.18883, 11.27888, 14.45878, 10.25972, 14.57614, 8.84561, 11.35305, 10.58025, 14.46009, 12.42377, 13.87704, 8.8489, 12.45769, 12.0176, 13.16218, 12.87826, 13.31188, 10.95763, 14.39422, 11.80822, 10.6386, 14.04933, 10.74745, 12.44621, 12.44185, 7.67507, 13.45658, 13.65276, 11.39227, 7.12752, 14.75678, 10.73429, 8.90622, 14.08567, 8.67776, 12.4084, 14.2756, 7.53275, 10.6025, 14.62109, 8.59441, 8.79129, 7.66315, 12.28557, 11.82149, 6.132, 10.48977, 10.45681, 6.73521, 11.02037, 11.81995, 7.25049, 12.60338, 9.12618, 7.92348, 13.0856, 10.4588, 6.38713, 11.27727, 9.11758, 9.47709, 13.39882, 10.46213, 8.17683, 12.51471, 7.8398, 9.08449, 12.19097, 12.51779, 7.27184, 9.73082, 12.57735, 6.97946, 10.43374, 8.00811, 6.52192, 9.02816, 10.40007, 10.06139, 12.43083, 11.42545, 7.93352, 11.12663, 7.26894, 7.11, 8.59175, 11.58443, 8.68555, 9.76453, 13.048, 6.95271, 9.02887, 7.9839, 9.44631, 10.98644, 13.42223, 9.64048, 12.70149, 8.04885, 10.26561, 13.50657, 9.13193, 6.71905, 8.30762, 9.21024, 8.89208, 10.43282, 6.50261, 11.32493, 12.02457, 11.42731, 7.91638, 7.43521, 11.60447, 10.97385, 10.49277, 13.42336, 11.79121, 13.01402, 9.13288, 10.59789, 11.92484, 7.38563, 9.53647, 8.65734, 12.94903, 7.9217, 8.29444, 7.20912, 7.54236, 7.12308, 9.20292, 10.25382, 10.8624, 6.48938, 11.97347, 11.25651, 12.5202, 8.88401, 8.98764, 6.46723, 12.36571, 12.46395, 10.4631, 9.13361, 7.4184, 12.3512, 8.13662, 6.68328, 10.38941, 10.87378, 9.05584, 13.05073, 11.82801, 11.99326, 8.05073, 8.30358, 7.11404, 7.96582, 10.26257, 8.54253, 6.47055, 13.43965, 11.29838, 10.46102, 11.10471, 9.7163, 6.50512, 9.51544, 6.23652, 10.38944, 13.17898, 10.49881, 11.82575, 10.13035, 6.7163, 11.60668, 11.99841, 8.19876, 12.58143, 12.90521, 10.98273, 7.84339, 9.63421, 6.68467, 7.96589, 10.63546, 7.41839, 7.21194, 13.70651, 10.51065, 9.13162, 13.1895, 8.92885, 11.82654, 11.46201, 7.1802, 11.58852, 12.28732, 9.71549, 7.27309, 10.25491, 6.24614, 9.20355, 12.65307, 8.59476, 8.01261, 13.36927, 8.14369, 10.46322, 11.61667, 6.71976, 9.21444, 12.19522, 7.18865, 10.40516, 11.85099, 7.44205, 7.98803, 13.62654, 8.93079, 9.12472]]}, "stress": {"__ndarray__": [[6], "float64", [7.302565677283412e-06, -8.332414683054152e-06, -3.997686595128227e-05, 2.6439032657241483e-05, 1.6820867094255383e-05, -2.147079139303841e-05]]}, "unique_id": "935b7f409f54e00a55c87515da72ecfc", "user": "mse-gucc"}, "2": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [17.81653474, -0.515302171, 0.388322085, -0.514401469, 17.117848293, 0.298972855, 0.389398229, 0.299249798, 16.706242918]]}, "ctime": 20.602621175553388, "energy": -621.68721078, "forces": {"__ndarray__": [[84, 3], "float64", [-0.042483, -0.003938, 0.06058, -0.049298, -0.014414, 0.058244, 0.020691, 0.097131, 0.011329, -0.045088, -0.067171, 0.012462, -0.079382, 0.107189, -0.034719, 0.031368, -0.113091, 0.071054, -0.073315, 0.071344, 0.204248, -0.196798, -0.120704, -0.10191, -0.241629, 0.031852, 0.079411, -0.210477, 0.051779, 0.259554, 0.119937, -0.026812, -0.044801, 0.064985, -0.015873, -0.014803, 0.031209, 0.165679, -0.105761, -0.010752, 0.169686, -0.013798, 0.079781, -0.183412, -0.015651, 0.032245, -0.282691, 0.25153, -0.088278, -0.137887, 0.061396, 0.027229, -0.073199, -0.005336, -0.147706, -0.08147, -0.009449, 0.040128, 0.047779, 0.081382, 0.01255, -0.010751, 0.26195, 0.049418, -0.111595, 0.065797, 0.100258, -0.081383, 0.002747, -0.147981, -0.127275, -0.060932, -0.064185, -0.092428, -0.119162, -0.08527, 0.016198, 0.063233, -0.008406, 0.032846, -0.15854, 0.199389, -0.085871, 0.052857, 0.139641, -0.058239, -0.014876, 0.01784, 0.019598, 0.156644, 0.168576, 0.09215, -0.021873, 0.094727, 0.114788, -0.018333, 0.110165, 0.047823, -0.190729, -0.067144, 0.130782, -0.033611, 0.110666, 0.042567, -0.114345, -0.18056, 0.047574, 0.031384, -0.249624, -0.232742, 0.157946, -0.054361, -0.114181, 0.024113, -0.11909, -0.349154, 0.127595, -0.029497, 0.015629, -0.186445, -0.073288, 0.30303, 0.032852, -0.21038, 0.125698, -0.122233, 0.021712, 0.058247, 0.084772, 0.008534, 0.106442, -0.03694, 0.156203, 0.096595, 0.062677, -0.05341, -0.068896, -0.123329, 0.014038, 0.045955, 0.054561, -0.249201, 0.141383, 0.071553, 0.080096, 0.040401, -0.041622, 0.056865, -0.016788, 0.129263, 0.02223, -0.033573, -0.169089, 0.026437, 0.110025, -0.160709, -0.008986, -0.021293, -0.004315, 0.115188, 0.118677, 0.084331, 0.087226, 0.044638, -0.103406, 0.259353, 0.070479, 0.060275, 0.030512, 0.236998, -0.27059, 0.087857, -0.141193, 0.1232, 0.069363, -0.134731, 0.003747, 0.007996, -0.167775, -0.004819, 0.198428, -0.007461, -0.277319, 0.080117, -0.048857, -0.026058, 0.011383, 0.009178, -0.108187, 0.146249, -0.057324, -0.070118, 0.082173, 0.234668, 0.094357, -0.322033, -0.035417, -0.252339, 0.007639, 0.04861, 0.049561, 0.074095, 0.183906, -0.012588, 0.002798, -0.03882, -0.200242, 0.176122, 0.101686, 0.017675, -0.30425, 0.037126, -0.098212, 0.30245, -0.026916, -0.143829, -0.069943, -0.056894, 0.093131, -0.189244, 0.037929, 0.14675, -0.041071, -0.297996, 0.065031, 0.012685, -0.089976, -0.080472, 0.21749, -0.002358, 0.199701, -0.015967, 0.058826, 0.057274, 0.024005, 0.075353, 0.041162, 0.072593, -0.002983, -0.049852, -0.015991, 0.087276, 0.100811, -0.146212, 0.080618, -0.082239, 0.172107, -0.122444, -0.030099, -0.183446, -0.000161, 0.065541]]}, "free_energy": -621.68721216, "key_value_pairs": {"perms_num": 1}, "mtime": 25.59097705312075, "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", [6.23429, 11.73474, 11.33501, 4.01934, 9.39828, 9.40074, 4.89213, 10.05311, 11.26897, 5.51553, 12.21045, 7.71142, 6.37295, 12.82563, 9.5186, 4.40463, 10.36894, 7.54345, 8.51549, 13.36078, 9.4524, 6.81915, 12.09338, 5.93174, 5.52986, 8.00748, 11.86428, 4.53655, 7.27021, 9.76723, 7.13673, 8.66388, 13.29786, 4.43465, 6.59923, 7.64613, 8.54065, 6.78645, 13.31399, 5.84879, 4.73006, 7.64279, 7.47701, 5.39883, 11.89658, 6.48275, 4.647, 9.77278, 8.42947, 3.56605, 9.41916, 9.30406, 4.23913, 11.29492, 11.28585, 5.11061, 11.34816, 9.41661, 3.69741, 7.54652, 13.45627, 6.7974, 9.48069, 11.50054, 4.25647, 7.70154, 12.34315, 4.89233, 9.51326, 11.74672, 5.52223, 5.93203, 6.69219, 11.02684, 10.62761, 5.10055, 9.28368, 9.26049, 5.74995, 9.77372, 10.6446, 6.23403, 11.41386, 7.94041, 6.88735, 11.88762, 9.29627, 5.39363, 10.06209, 7.92909, 8.426, 12.27471, 9.27167, 7.16772, 11.33233, 6.65429, 8.09008, 10.73913, 11.1256, 6.35783, 8.46321, 11.29787, 6.04172, 9.19338, 6.87904, 5.38123, 7.7242, 9.22743, 9.05686, 11.48573, 10.39892, 6.99112, 9.92633, 6.12709, 6.53447, 7.55049, 10.14374, 7.54926, 8.51384, 12.28508, 6.04093, 7.80416, 6.84604, 8.46618, 9.64215, 11.88977, 8.63668, 11.5599, 6.85667, 9.19295, 11.9756, 8.01797, 5.45561, 6.92238, 7.90947, 7.97154, 9.2692, 5.39725, 10.38729, 11.09495, 10.39284, 7.31293, 6.47942, 10.16049, 9.80819, 9.2003, 11.83801, 10.62589, 11.60026, 8.00965, 9.68303, 10.88274, 6.06184, 8.51707, 7.2126, 12.29372, 7.07196, 7.13034, 6.15148, 6.42898, 5.63072, 7.91517, 9.34857, 9.75009, 5.34195, 10.76054, 9.92189, 11.1086, 8.02036, 7.84416, 5.41977, 11.21012, 11.15939, 9.18382, 8.14164, 6.06931, 11.31873, 7.16553, 5.32758, 9.24275, 9.85004, 7.78202, 11.89037, 10.92287, 10.91659, 6.78493, 7.43917, 5.96049, 6.86249, 9.37482, 7.41097, 5.3975, 12.08104, 9.99435, 9.18081, 10.2291, 8.59797, 5.34293, 8.59488, 4.63757, 9.28166, 11.77949, 9.23054, 10.38924, 9.24631, 5.13252, 10.66298, 10.7862, 7.13021, 11.10088, 11.80017, 9.79007, 6.77767, 8.7679, 5.59449, 6.90248, 9.73167, 6.29896, 6.13957, 12.38246, 9.32083, 8.00463, 11.77448, 7.85122, 10.38489, 10.70261, 5.70866, 10.6258, 11.41709, 8.60916, 6.04657, 9.41966, 4.72673, 7.94819, 11.78398, 7.41965, 6.85048, 12.39505, 7.02748, 9.27399, 10.94794, 5.16755, 7.94631, 11.59258, 5.65607, 9.29728, 11.13111, 6.08396, 6.66104, 12.36017, 7.83723, 8.0051]]}, "stress": {"__ndarray__": [[6], "float64", [-5.063736353829088e-05, -0.00031514003727497157, 0.00023187206402656304, 5.948158196966745e-05, -6.03553932472911e-06, 0.0001228516241247602]]}, "unique_id": "1c03f236a45a7e255ddef02fe29fa403", "user": "mse-gucc"}, "3": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [17.723299637, 0.000221318, 0.05541602, -0.000534191, 16.422229383, -0.035811396, 0.055223494, -0.034687171, 17.519442083]]}, "ctime": 20.602621204841824, "energy": -618.31076295, "forces": {"__ndarray__": [[84, 3], "float64", [-0.000496, 0.045396, -0.049481, -0.020598, -0.058679, -0.004921, -0.1021, 0.188762, -0.020918, -0.237642, 0.030802, 0.125181, 0.012967, -0.074497, 0.013124, 0.081764, -0.121863, 0.024117, -0.120963, -0.007014, -0.334964, -0.170024, -0.046138, 0.20926, 0.070138, 0.056167, 0.183577, 0.011261, 0.002061, -0.047097, 0.159278, -0.006541, -0.017244, 0.049158, 0.053533, -0.019391, -0.067033, 0.052806, -0.050279, -0.046643, 0.010204, -0.027478, 0.047747, -0.330675, 0.21501, 0.141608, -0.194826, -0.361174, -0.070584, 0.142821, 0.155476, -0.06018, 0.044359, 0.032113, 0.0165, -0.086876, 0.121616, 0.001058, 0.016897, 0.033913, 0.02856, -0.062559, 0.163366, 0.127045, 0.109143, -0.079039, -0.102994, 0.02651, -0.042633, -0.230373, 0.031324, 0.069967, -0.014423, 0.043695, 0.035826, 0.055306, -0.084106, -0.038088, 0.080169, -0.076403, 0.050818, 0.042884, -0.120715, 0.115557, -0.197467, 0.196313, 0.00178, -0.094266, -0.027548, -0.151074, -0.215454, 0.112881, 0.086232, -0.10703, -0.104922, 0.014291, -0.278324, -0.125502, -0.110546, -0.099082, -0.078198, -0.073548, 0.034941, -0.115645, 0.136513, 0.095258, 0.055791, 0.14917, 0.915909, 0.002013, 0.209833, 0.194793, -0.041866, 0.041223, 0.139335, 0.006069, -0.089819, 0.067907, -0.082051, -0.301802, 0.007112, 0.126445, -0.21595, 0.087807, 0.076388, 0.151625, 0.17329, -0.034951, 0.087363, -0.066603, 0.132736, -0.080451, 0.080234, -0.146734, -0.108505, 0.024409, 0.112687, 0.018133, -0.596953, 0.407129, 0.126287, 0.110166, 0.02637, 0.065324, -0.123565, -0.02652, 0.006488, 0.254307, 0.082864, -0.049098, 0.026343, 0.032438, 0.088186, 0.039638, 0.140424, 0.111651, -0.090661, -0.089577, -0.00693, -0.027039, 0.023533, 0.109916, -0.007287, -0.177409, -0.133111, 0.15111, 0.15494, 0.088617, -0.167645, 0.184443, -0.047971, 0.043052, 0.107003, 0.212669, -0.18712, -0.083135, -0.114176, -0.079273, -0.014918, 0.039104, 0.187438, -0.031883, -0.240794, -0.115786, 0.018636, 0.006814, 0.042096, -0.049106, -0.087845, 0.077712, 0.111814, -0.054226, 0.003347, 0.031723, 0.023751, -0.022087, 0.205338, -0.024232, -0.065817, -0.058242, -0.000114, -0.088926, 0.059146, -0.181905, 0.05277, -0.014119, 0.094443, 0.021515, 0.055281, 0.049988, 0.039746, -0.169522, -0.024203, -0.171805, -0.039148, 0.092106, 0.078885, -0.017632, 0.020593, 0.051742, -0.08563, -0.055611, -0.124794, -0.22924, -0.039002, 0.07557, 0.080325, -0.068724, -0.040927, -0.073768, 0.028055, 0.048584, 0.012974, 0.043025, -0.02307, 0.243183, -0.091833, 0.264291, 0.041505, -0.08582, -0.03863, -0.117036, 0.147852, -0.223683, -0.102454, -0.064946, 0.039813, -0.096241, -0.122594, 0.14278, -0.190987, -0.082415]]}, "free_energy": -618.35016776, "key_value_pairs": {"perms_num": 1}, "mtime": 25.59097705320118, "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", [6.14281, 11.25626, 11.47672, 3.98419, 8.87875, 9.64236, 4.97946, 9.44547, 11.52126, 5.63854, 11.74092, 7.7319, 6.46235, 12.37736, 9.59762, 4.28615, 9.98385, 7.82228, 8.70176, 12.33533, 10.03563, 8.41854, 11.29134, 11.78427, 7.09983, 7.80595, 13.29487, 8.3121, 9.70577, 13.37112, 8.26855, 12.18853, 6.06192, 9.17451, 12.94325, 7.94839, 10.45898, 9.03503, 13.3248, 11.30828, 12.29323, 7.89855, 11.18902, 10.4444, 11.70706, 11.44857, 11.50073, 9.96291, 10.34735, 6.77966, 13.21601, 11.53038, 11.18739, 5.97317, 13.324, 10.28565, 9.41789, 13.04939, 9.1375, 11.3146, 13.57456, 9.26149, 7.54633, 12.95616, 6.97272, 11.35574, 13.36361, 5.96299, 9.439, 13.66426, 7.0574, 7.61283, 6.65162, 10.56275, 10.79353, 5.06426, 8.80337, 9.45276, 5.7821, 9.26797, 10.78501, 6.23479, 10.88329, 8.08528, 6.88485, 11.3762, 9.42137, 5.2875, 9.61489, 8.10485, 8.43859, 11.51216, 9.32264, 7.20385, 10.59758, 6.96304, 8.11087, 10.3224, 11.3369, 6.50103, 8.02893, 11.27466, 5.82309, 8.75408, 6.96823, 5.43563, 7.33029, 9.34896, 8.90785, 10.34183, 10.0911, 6.84539, 9.46737, 6.25555, 6.15058, 6.91989, 10.53062, 7.58674, 7.96929, 12.31258, 5.8488, 7.37641, 6.94626, 8.47261, 9.24968, 12.38272, 8.48949, 11.31363, 6.71536, 9.1746, 11.84823, 8.01764, 5.63994, 6.63257, 8.18443, 7.77761, 8.77957, 5.41053, 10.17847, 9.95263, 10.0629, 6.9397, 5.72224, 10.53215, 10.01741, 8.77282, 12.35161, 10.69813, 11.38198, 7.97958, 9.51382, 10.39224, 6.07809, 8.54818, 6.83299, 12.01883, 6.86488, 6.66049, 6.17764, 6.53682, 5.47671, 8.13848, 9.15118, 9.25948, 5.42032, 10.88113, 9.46194, 11.26942, 7.80799, 7.37191, 5.40556, 11.19195, 10.66693, 9.25389, 8.20172, 5.76207, 11.26213, 7.1653, 5.03417, 9.32495, 9.99275, 7.21722, 12.2578, 10.90496, 10.57326, 6.6612, 7.27252, 5.50698, 6.91546, 9.20775, 6.93917, 5.37286, 12.41213, 9.68515, 9.2925, 10.01848, 8.08893, 5.37083, 8.57034, 4.60328, 9.29166, 12.20309, 8.85773, 10.67487, 9.18596, 5.03616, 10.4774, 10.88416, 6.67336, 11.17701, 11.58396, 9.25703, 6.8708, 8.65502, 5.07564, 6.87675, 9.6104, 5.80431, 6.10647, 12.59805, 8.92121, 7.94488, 12.16598, 7.29991, 10.65432, 10.50859, 5.57824, 10.42835, 11.19979, 8.12806, 6.17651, 9.29086, 4.62751, 8.07526, 11.66792, 6.94743, 6.85277, 12.42392, 6.52419, 9.29783, 10.67985, 5.08175, 8.06818, 11.28622, 5.53083, 9.22058, 10.87745, 5.82511, 6.8309, 12.64551, 7.3376, 7.94609]]}, "stress": {"__ndarray__": [[6], "float64", [0.0002810738804659008, 8.557733162498535e-05, 0.00020360426919543778, -0.00014668170596738244, 5.09619220128368e-05, -5.022542393598258e-05]]}, "unique_id": "ac6e73cd774e7620afab209a77648a24", "user": "mse-gucc"}, "4": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [16.625007736, 0.026585638, 0.074504396, 0.026346352, 17.132346279, -0.416010234, 0.074395117, -0.416700777, 15.798521356]]}, "ctime": 20.60262123313364, "energy": -621.51360897, "forces": {"__ndarray__": [[84, 3], "float64", [-0.117259, -0.024119, -0.153181, -0.065815, 0.174073, 0.111069, -0.002362, 0.115163, 0.058307, 0.087694, 0.063856, 0.018254, 0.229121, -0.066064, -0.168987, 0.167221, -0.01414, -0.14264, -0.032989, -0.365819, -0.189138, -0.147169, 0.084164, 0.063218, 0.286153, 0.158546, -0.271651, -0.180937, 0.009735, 0.182071, -0.099353, -0.198218, 0.068187, -0.053167, -0.077005, 0.001228, 0.095572, -0.036166, -0.028403, 0.01892, 0.171363, -0.417198, 0.292516, -0.235184, -0.066869, 0.017936, -0.117745, -0.172249, 0.137771, 0.057441, -0.023514, -0.048707, 0.036314, -0.100479, -0.080534, 0.04522, 0.01486, 0.146259, 0.253865, -0.182628, -0.05471, -0.122383, -0.403411, 0.032429, 0.041351, 0.26259, -0.071378, 0.035107, -0.04411, -0.070935, 0.057345, -0.376229, -0.026319, 0.134062, -0.025685, 0.00102, 0.038765, 0.009257, -0.187375, 0.021101, -0.080616, -0.098465, 0.009356, -0.115283, -0.143017, -0.002777, -0.017471, -0.217515, 0.240105, 0.074395, -0.079006, 0.164212, 0.100954, 0.062223, 0.110299, 0.021962, 0.091951, 0.048342, 0.337846, 0.109636, -0.287113, 0.003352, -0.097779, 0.240446, 0.186428, 0.352107, -0.153413, -0.291296, -0.241584, -0.167581, 0.1525, -0.151594, -0.136172, -0.24965, -0.170478, -0.196882, -0.069121, 0.223766, 0.024739, 0.409163, -0.029198, -0.155537, -0.257021, 0.011133, 0.001268, -0.020807, -0.01576, 0.094397, 0.097019, 0.07227, 0.135838, 0.210475, -0.065028, -0.35636, -0.137657, -0.143201, -0.076232, 0.066515, -0.020574, 0.431926, -0.001682, -0.091136, -0.057343, 0.219608, -0.035815, 0.16375, 0.19969, 0.172429, 0.315745, 0.231313, 0.186655, 0.411078, -0.142395, 0.087208, -0.178629, -0.270463, -0.177606, -0.028077, 0.155855, 0.28089, -0.087437, 0.383797, 0.127826, -0.098854, -0.248596, 0.135834, -0.289057, -0.020125, 0.090836, 0.057925, -0.090989, 0.122556, 0.037418, -0.041862, 0.243436, 0.231725, -0.027798, -0.123828, -0.552063, -0.093997, -0.147667, 0.016611, 0.485664, -0.040182, -0.021513, -0.066779, -0.156029, 0.068681, -0.193526, 0.116306, -0.011962, 0.192069, -0.341062, 0.061642, -0.253983, -0.273849, 0.021623, -0.175177, 0.247141, 0.128182, -0.030844, 0.413598, 0.131344, -0.300748, -0.315674, -0.110304, 0.210519, -0.313064, -0.254971, -0.01462, 0.158926, 0.33573, -0.014826, -0.080609, -0.226443, 0.107605, -0.02502, 0.295413, 0.750739, -0.012196, -0.173659, -0.081437, -0.249949, -0.148495, 0.251748, 0.221501, -0.023924, -0.297428, -0.156998, -0.192204, 0.19318, -0.063144, 0.008494, -0.134711, -0.127158, 0.051257, 0.22294, -0.01982, -0.44901, 0.450793, -0.119377, -0.202781, 0.279959, 0.055975, -0.000176, 0.09746, 0.292482, 0.242506, -0.210736, 0.193096, 0.318291, -0.164574]]}, "free_energy": -621.51360897, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977053300612, "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", [6.23503, 11.18625, 10.22112, 3.543, 8.98273, 8.17209, 4.39563, 9.98979, 9.94436, 5.18248, 11.90977, 6.37819, 5.74282, 12.49432, 8.43986, 3.91575, 10.13079, 6.44348, 7.92135, 13.24257, 8.49838, 4.99574, 8.20484, 11.15447, 8.20022, 11.83162, 10.29247, 4.31698, 6.62185, 9.77038, 6.986, 8.85552, 11.74743, 8.84322, 13.14155, 6.48776, 10.39178, 12.02313, 10.15023, 5.59894, 4.92141, 9.95571, 8.92941, 9.52751, 11.82498, 10.90997, 12.49451, 6.691, 7.57703, 6.72688, 12.28564, 10.96666, 10.22411, 11.36816, 11.80574, 11.77202, 8.46891, 7.41694, 4.85877, 11.10627, 9.7339, 7.47612, 12.36504, 12.55148, 9.42629, 10.03245, 11.07241, 6.11841, 11.22198, 12.58534, 7.28335, 10.19026, 6.32692, 10.58723, 9.2832, 4.64012, 8.98014, 8.07402, 5.22907, 9.51872, 9.40944, 5.83662, 11.11806, 6.77832, 6.39191, 11.65058, 8.13997, 4.92126, 9.79491, 6.74788, 7.94962, 12.17605, 8.18596, 6.89602, 10.81386, 5.75127, 7.72612, 10.12439, 9.38339, 5.6388, 8.23601, 10.26903, 5.53365, 8.95715, 5.63838, 5.01646, 7.53798, 8.04501, 8.56964, 11.34335, 9.35323, 6.58411, 9.64854, 4.98972, 5.28649, 6.99376, 9.41534, 7.0674, 8.25125, 10.81417, 5.56933, 7.58221, 5.65485, 8.06291, 9.06715, 10.09389, 8.19201, 11.23727, 5.79625, 8.78631, 12.10544, 6.86513, 5.29898, 6.87935, 6.90265, 7.5512, 8.96391, 4.22404, 10.08061, 11.13767, 9.57592, 6.22242, 5.71501, 9.49601, 9.29872, 9.00682, 10.90233, 10.31045, 11.60396, 6.93513, 9.20194, 10.50213, 5.10172, 7.86883, 6.97768, 11.25505, 6.58243, 6.84895, 4.92735, 6.15734, 5.69691, 6.91603, 8.90264, 9.4062, 4.28799, 10.48381, 9.8648, 10.44544, 7.55419, 7.52411, 4.17592, 10.9528, 11.09251, 8.29151, 7.54824, 5.70328, 10.396, 6.70981, 5.30011, 8.12472, 9.43262, 7.50805, 11.29506, 10.41497, 10.58471, 5.82497, 6.95148, 5.6928, 5.71281, 8.94049, 7.0767, 4.18459, 11.54735, 9.71153, 8.26131, 9.78225, 8.26489, 4.2541, 8.07333, 4.92185, 8.15172, 11.57637, 9.1066, 9.63385, 8.63911, 5.35917, 9.39952, 10.52197, 6.72739, 10.48387, 11.23497, 9.46987, 5.84389, 8.28159, 5.2447, 5.70282, 9.30128, 5.92629, 4.91389, 11.81821, 9.04324, 7.11605, 11.64329, 7.53462, 9.66749, 9.93044, 5.79931, 9.44757, 10.93642, 8.30204, 5.05434, 8.84811, 4.86265, 6.9732, 11.30009, 7.12837, 5.82352, 11.59795, 6.91225, 8.27215, 10.20228, 5.31932, 7.00838, 10.70729, 5.80868, 8.23325, 10.49163, 5.97335, 5.76513, 11.8398, 7.57542, 7.09186]]}, "stress": {"__ndarray__": [[6], "float64", [-2.891067027109125e-05, -0.0007576567927909686, 0.0008100605034118846, 0.0007267238735630912, -0.00038905198834368116, -0.00031865400691284386]]}, "unique_id": "ec2ede81964b68492c9c04082d4ea40d", "user": "mse-gucc"}, "5": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [19.869925127, 0.014186103, -0.081998174, 0.014285158, 19.889979048, 0.093708632, -0.082001232, 0.093591117, 19.756545599]]}, "ctime": 20.602621260586286, "energy": -619.81742192, "forces": {"__ndarray__": [[84, 3], "float64", [-0.02704, 0.027913, 0.028718, -0.054041, 0.005825, -0.002336, -0.00249, 0.004849, -0.000635, -0.009653, -0.015014, -0.004503, -0.008251, 0.012524, -0.024303, 0.042505, 0.008409, 0.006587, -0.004921, -0.029032, 0.01347, 0.007347, -0.002828, 0.036406, -0.025187, -0.040984, 0.014425, 0.031796, 0.020335, 0.019816, 0.032586, 0.010293, 0.007337, -0.013054, -0.037551, 0.017572, 0.050777, 0.032302, -0.006243, -0.019731, -0.038685, -0.038198, 0.001315, 0.015028, 0.041191, -0.028053, -0.022376, 0.007755, -0.002997, 0.013161, -0.042998, -0.014716, 0.016, -0.015549, 0.029575, -0.01297, -0.007174, 0.013225, -0.015973, 0.009613, 0.009516, -0.032847, -0.048297, 0.003396, 0.008385, -0.020692, 0.053814, -0.0144, -0.026281, 0.033358, -0.014376, -0.018314, 0.050395, -0.123426, 0.029326, 0.061032, 0.059995, -0.073168, 0.032075, 0.048236, 0.019875, 0.099903, 0.035535, -0.087179, 0.036575, -0.016355, 0.021384, -0.02519, -0.150618, -0.05624, 0.017766, 0.060861, -0.027922, -0.031777, -0.034636, 0.009284, -0.039735, 0.032533, -0.039067, 0.009538, -0.082799, -0.029442, -0.009875, 0.142428, 0.082602, 0.015359, -0.092027, 0.020037, -0.003127, 0.009261, 0.038066, -0.164426, 0.037219, 0.121551, -0.095508, 0.049159, 0.020233, 0.019481, 0.018798, 0.033963, 0.031237, 0.106536, -0.060727, 0.005826, 0.014591, 0.029135, -0.042219, -0.006313, -0.033498, -0.024156, -0.008341, -0.00439, -0.013761, 0.003858, -0.072101, 0.234053, 0.020241, -0.138756, -0.027905, -0.006527, 0.085593, -0.009965, 0.043558, 0.075061, 0.039007, -0.01748, -0.041009, 0.013161, 0.072979, 0.004401, -0.067241, 0.029858, -5.7e-05, 0.031556, -0.083411, -0.034932, -0.013807, 0.103916, -0.02538, -0.055631, -0.034263, 0.009694, -0.163245, -0.17205, -0.015231, 0.043886, -0.013012, -0.086092, 0.02469, 0.012443, -0.010242, -0.000781, -0.040501, -0.027783, -0.035718, -0.022705, -0.060832, 0.013326, 0.001853, 0.069284, 0.010317, -0.001731, -0.034891, 0.022058, 0.025981, -0.085547, 0.076706, -0.020722, -0.00161, -0.071869, 0.001697, 0.039151, 0.019971, -0.010414, 0.110137, 0.042437, 0.028534, 0.035942, 0.102368, -0.037782, 0.0561, -0.045701, 0.021206, -0.042107, -0.103784, -0.006946, -0.054622, -0.021483, 0.010596, -0.023011, -0.026645, 0.074154, 0.029037, -0.083318, -0.024275, 0.02876, -0.024643, 0.087105, -0.005376, 0.01939, -0.104996, -0.060119, -0.056648, 0.056219, 0.081774, 0.007739, 0.047258, 0.049696, 0.007116, 0.024894, 0.02524, 0.006743, -0.035703, -0.010422, -0.045837, -0.055304, 0.011605, -0.001044, -0.020739, 0.021917, 0.048779, -0.013088, -0.005651, 0.00905, 0.001559, 0.028299, 0.035464, 0.030347, 0.077944, 0.01896, 0.024762, 0.034945]]}, "free_energy": -619.82747254, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977053424695, "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", [7.27945, 13.22281, 12.69269, 4.99626, 11.03578, 10.82808, 6.02125, 11.49499, 12.6918, 6.77144, 13.64072, 8.89566, 7.39988, 14.34411, 10.83256, 5.46882, 11.84872, 8.89328, 9.53246, 14.8714, 10.9475, 5.14901, 8.8458, 10.93665, 5.79686, 9.25089, 7.36381, 9.34905, 14.13422, 7.37134, 10.6276, 14.86371, 9.07844, 5.49669, 7.80806, 9.06867, 10.90082, 13.00451, 6.18696, 7.35034, 8.12096, 6.17955, 12.70562, 13.35533, 7.49253, 7.57371, 6.29647, 7.48372, 10.23349, 8.39442, 5.26355, 11.53182, 10.184, 5.26518, 14.00601, 11.62541, 7.53326, 9.62254, 5.59673, 7.52515, 11.04196, 6.64326, 6.21364, 13.44843, 9.95, 6.21701, 14.01248, 8.32925, 7.55572, 12.75711, 6.60174, 7.55326, 7.75053, 12.54615, 11.96459, 6.05263, 10.79956, 10.65645, 6.81272, 11.25425, 11.96437, 7.37888, 12.82375, 9.33023, 7.94796, 13.4098, 10.65714, 6.43501, 11.52388, 9.32738, 9.504, 13.81857, 10.62142, 8.46999, 12.47175, 8.35288, 9.15712, 12.27267, 12.45071, 7.50274, 10.00178, 12.4489, 7.10831, 10.59493, 8.34804, 6.14177, 9.19787, 10.61458, 10.1159, 12.97493, 11.70735, 8.21896, 11.22317, 7.84919, 7.13423, 8.87309, 11.70164, 8.67502, 9.98387, 13.20476, 6.72192, 9.21501, 7.97727, 9.53284, 11.16171, 13.20595, 9.6657, 13.26314, 7.98423, 10.37105, 13.80837, 9.27091, 6.42067, 8.37739, 9.264, 9.18707, 10.51785, 7.11469, 11.44604, 12.56038, 11.71109, 7.93871, 7.73667, 11.70136, 10.89481, 10.71941, 13.22841, 11.66151, 13.01865, 9.31753, 10.76363, 12.46628, 7.14816, 9.51652, 8.82601, 13.22369, 7.81973, 8.41877, 7.13922, 7.56902, 7.39424, 9.30563, 10.42597, 11.05498, 6.86873, 11.84899, 11.42002, 12.47025, 9.06044, 9.17886, 6.86078, 12.21125, 12.5708, 10.46558, 9.14673, 7.70404, 12.46173, 8.16628, 7.01072, 10.45241, 10.90301, 9.26494, 13.2279, 12.10502, 12.55006, 7.95012, 8.15146, 7.11845, 7.93796, 10.37022, 8.66639, 6.32614, 13.06675, 11.38424, 10.47363, 11.31519, 9.96972, 6.32865, 9.55619, 6.56168, 10.46525, 12.85092, 10.69305, 11.70523, 10.14719, 6.9774, 11.69802, 11.86665, 8.5655, 12.49207, 13.04595, 11.24938, 7.91912, 9.68202, 6.62625, 7.91193, 10.81101, 7.34357, 7.02422, 13.2828, 10.68019, 9.29257, 12.86762, 9.28688, 11.72049, 11.48847, 7.39312, 11.71764, 12.70804, 9.95395, 7.02675, 10.29529, 6.57705, 9.2854, 13.04563, 8.7007, 7.92545, 13.08634, 8.58252, 10.49373, 11.6287, 7.006, 9.29691, 12.22882, 7.40382, 10.49194, 12.10726, 7.40972, 7.92207, 13.28319, 9.27757, 9.30032]]}, "stress": {"__ndarray__": [[6], "float64", [6.499907603694824e-05, 4.993207300706607e-07, 5.7259604720853004e-05, 6.693394386597207e-05, -4.079450364677298e-05, -5.7715234887042486e-05]]}, "unique_id": "a23bd421150b1b47f4b9d083881eb72b", "user": "mse-gucc"}, "6": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [17.111039168, -0.574587845, -0.271697676, -0.575405755, 16.697958451, -0.646314534, -0.272721501, -0.643277174, 14.509603904]]}, "ctime": 20.60262129226901, "energy": -623.32900495, "forces": {"__ndarray__": [[84, 3], "float64", [-0.151183, -0.161375, 0.093388, 0.200564, -0.028855, -0.005548, 0.416301, -0.065477, -0.090117, -0.163228, -0.222165, -0.024654, 0.171106, 0.024557, 0.091206, -0.07702, 0.159255, -0.28756, -0.102124, 0.325583, 0.103125, -0.256838, -0.039451, 0.150262, 0.000712, -0.021221, -0.25464, -0.174318, -0.194426, -0.228612, -0.377838, -0.504948, -0.157185, -0.187402, 0.076535, -0.240248, 0.187402, -0.076535, 0.240248, 0.377838, 0.504948, 0.157185, 0.174318, 0.194426, 0.228612, -0.000712, 0.021221, 0.25464, 0.256838, 0.039451, -0.150262, 0.102124, -0.325583, -0.103125, -0.416301, 0.065477, 0.090117, 0.07702, -0.159255, 0.28756, -0.171106, -0.024557, -0.091206, 0.163228, 0.222165, 0.024654, 0.151183, 0.161375, -0.093388, -0.200564, 0.028855, 0.005548, -0.19635, 0.393561, -0.536004, -0.326647, 0.138929, 0.111558, -0.606157, -0.129033, -0.240462, -0.205015, 0.039233, 0.370629, -0.019501, -0.064336, 0.144339, 0.029123, 0.328342, 0.176826, -0.309688, 0.401769, 0.222305, -0.040723, 0.393665, 0.214927, 0.368028, 0.35047, -0.019398, -0.230507, -0.185436, -0.129451, -0.425771, -0.004761, -0.109926, -0.373419, 0.044126, -0.223186, -0.467557, 0.213371, -0.292202, 0.258247, -0.489554, -0.227686, 0.166131, -0.161987, 0.117168, -0.317632, 0.102113, 0.612397, 0.068977, 0.089979, -0.096591, -0.119305, -0.007794, 0.433259, -0.417866, 0.254894, -0.048076, 0.333693, -0.192636, 0.293331, 0.206848, 0.040449, 0.186941, -0.35285, -0.441631, -0.509794, 0.382674, 0.585595, -0.251246, -0.915667, 0.131301, -0.267152, 0.137669, -0.420875, 0.886808, 0.058095, 0.083246, 0.358772, 0.10399, 0.270486, -0.288783, 0.479095, -0.054133, 0.797485, -0.625517, 0.320967, -0.057554, 0.112233, -0.200634, 0.198168, -0.479095, 0.054133, -0.797485, 0.625517, -0.320967, 0.057554, -0.137669, 0.420875, -0.886808, -0.112233, 0.200634, -0.198168, -0.10399, -0.270486, 0.288783, -0.058095, -0.083246, -0.358772, 0.35285, 0.441631, 0.509794, 0.915667, -0.131301, 0.267152, -0.382674, -0.585595, 0.251246, 0.119305, 0.007794, -0.433259, -0.206848, -0.040449, -0.186941, 0.317632, -0.102113, -0.612397, -0.333693, 0.192636, -0.293331, -0.068977, -0.089979, 0.096591, 0.417866, -0.254894, 0.048076, -0.258247, 0.489554, 0.227686, -0.166131, 0.161987, -0.117168, 0.467557, -0.213371, 0.292202, -0.368028, -0.35047, 0.019398, 0.373419, -0.044126, 0.223186, 0.425771, 0.004761, 0.109926, 0.040723, -0.393665, -0.214927, 0.230507, 0.185436, 0.129451, 0.309688, -0.401769, -0.222305, 0.606157, 0.129033, 0.240462, -0.029123, -0.328342, -0.176826, 0.019501, 0.064336, -0.144339, 0.205015, -0.039233, -0.370629, 0.19635, -0.393561, 0.536004, 0.326647, -0.138929, -0.111558]]}, "free_energy": -623.32900495, "key_value_pairs": {"perms_num": 2}, "mtime": 25.590977053564767, "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", [5.4023, 11.11235, 9.1968, 3.16541, 8.7731, 7.34929, 4.07498, 9.35001, 9.22182, 4.98739, 11.38498, 5.40181, 5.54327, 12.12511, 7.29073, 3.68157, 9.54916, 5.48038, 7.69154, 12.63363, 7.59301, 3.33009, 6.62681, 7.64069, 8.57856, 12.66738, 5.59917, 3.64255, 5.75551, 5.67414, 10.76822, 11.99141, 5.73298, 5.03143, 3.9193, 5.78786, 11.23148, 11.5608, 7.80373, 5.49469, 3.48868, 7.85861, 12.62036, 9.72458, 7.91745, 7.68436, 2.81272, 7.99242, 12.93282, 8.85328, 5.9509, 8.57137, 2.84646, 5.99858, 12.18794, 6.13008, 4.36977, 12.58134, 5.93093, 8.11121, 10.71964, 3.35498, 6.30086, 11.27552, 4.09512, 8.18979, 10.86061, 4.36774, 4.39479, 13.0975, 6.70699, 6.2423, 5.86509, 10.37133, 8.52656, 4.24077, 8.55071, 7.23633, 4.92887, 9.08304, 8.55829, 5.58243, 10.57528, 5.85782, 6.11753, 11.19476, 7.18077, 4.64502, 9.24498, 5.90011, 7.68538, 11.60265, 7.22613, 6.68222, 10.22228, 4.90269, 7.23361, 10.10874, 9.03334, 5.59867, 7.85012, 9.09261, 5.33176, 8.31181, 4.95576, 4.32713, 6.93768, 7.31178, 8.25205, 10.75434, 8.30876, 6.37372, 8.9984, 4.27051, 5.29926, 6.66188, 8.39165, 6.72407, 7.88814, 9.86203, 5.30012, 6.94079, 4.99704, 7.56136, 9.06098, 9.84658, 7.97888, 10.68319, 4.92393, 8.55775, 11.62289, 5.93708, 4.61614, 6.09498, 6.03231, 7.36617, 8.28725, 3.61737, 9.56442, 10.3638, 8.40169, 6.09209, 5.51407, 8.50303, 8.89574, 8.61783, 9.9007, 10.12393, 11.12957, 6.0413, 8.99604, 9.88476, 4.34324, 7.55362, 6.75523, 9.93571, 6.38002, 6.21866, 4.40221, 5.58552, 4.79651, 6.14871, 8.70929, 8.72487, 3.65588, 9.88289, 9.26143, 9.18938, 7.36718, 6.86227, 3.69089, 10.67739, 10.68358, 7.44288, 7.26687, 5.59533, 9.24835, 6.13898, 4.35052, 7.55029, 8.89674, 7.19284, 9.97422, 10.17082, 9.96603, 5.08856, 6.69849, 5.11629, 5.1899, 8.70155, 6.41911, 3.74501, 11.64677, 9.38511, 7.55928, 9.53884, 7.59195, 3.72956, 7.70516, 3.85721, 7.65451, 10.96279, 8.53931, 8.59455, 8.28404, 4.79691, 8.66766, 9.88919, 6.4817, 9.32108, 10.96365, 8.81821, 5.19994, 8.01086, 4.72575, 5.28283, 9.0293, 5.37135, 4.55826, 11.93579, 8.54241, 6.27982, 10.93115, 7.16829, 8.63583, 9.5807, 5.25781, 8.68891, 10.66425, 7.62997, 4.49898, 8.57753, 3.87744, 6.36547, 11.33404, 6.39705, 5.0333, 11.61789, 6.23511, 7.69149, 10.14538, 4.28534, 6.41082, 10.68048, 4.90481, 7.73377, 10.39782, 5.10876, 5.06503, 12.02214, 6.92939, 6.35527]]}, "stress": {"__ndarray__": [[6], "float64", [-0.004225358123513071, -0.0020922911721968375, -0.0043756661462825905, -0.000656007575166834, -0.00098545315135833, 0.000492567417196455]]}, "unique_id": "3398537ca7ec0d75a1cc4d9659aa7daa", "user": "mse-gucc"}, "7": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [18.850250734, -0.099838174, 0.186825984, -0.099356791, 18.06216214, 0.202390729, 0.186828197, 0.201851788, 18.538063047]]}, "ctime": 20.60262132067594, "energy": -621.99718734, "forces": {"__ndarray__": [[84, 3], "float64", [-0.008444, -0.043089, 0.08781, -0.210627, 0.008248, 0.058594, 0.037062, -0.011627, 0.069873, -0.119682, 0.127636, -0.072969, -0.072418, 0.084503, 0.053927, 0.056983, -0.086049, -0.013208, 0.134892, 0.019867, 0.04018, 0.052331, 0.044122, 0.136844, 0.08844, 0.044153, 0.039393, -0.09786, -0.148306, -0.026487, -0.046234, -0.115167, -0.008645, -0.135841, -0.14472, 0.016258, -0.0031, -0.073908, 0.078629, -0.052005, -0.039178, 0.102499, -0.058228, -0.031185, 0.055075, 0.147624, -0.084756, 0.113916, 0.076599, 0.037149, -0.029005, 0.031691, -0.116504, 0.055419, 0.095162, -0.089205, 0.082929, 0.188674, 0.028895, 0.042539, 0.118368, -0.068922, -0.078705, 0.100391, -0.130668, 0.045851, 0.051412, -0.036463, 0.034295, -0.201373, -0.090254, 0.061229, -0.083998, -0.001153, 0.030853, -0.086178, 0.021681, -2e-05, 0.048788, -0.15154, 0.028394, 0.012154, -0.129827, -0.210563, 0.15227, -0.019018, -0.166683, -0.011563, 0.038302, 0.012588, -0.165291, 0.205842, -0.067322, -0.126591, -0.22456, 0.166456, 0.186417, -0.031684, 0.219053, -0.194168, 0.283238, 0.032319, -0.023323, -0.055109, 0.065657, -0.210235, 0.001697, 0.05463, 0.065388, -0.034216, -0.04805, -0.067609, 0.250493, -0.265184, 0.058702, -0.270764, 0.130279, 0.219135, -0.290037, 0.071849, -0.059526, 0.171507, -0.07552, -0.109339, 0.037532, 0.112366, 0.223687, -0.093669, 0.176077, 0.082437, 0.206641, -0.225259, 0.111679, 0.207572, -0.049616, -0.000335, 0.333132, -0.055312, 0.048676, 0.049018, -0.011625, -0.143728, 0.194901, -0.079712, -0.138136, -0.276833, 0.185228, 0.029395, 0.082733, 0.029394, 0.109431, 0.236898, -0.167797, -0.140496, -0.136285, 0.126651, -0.08086, 0.014344, -0.117901, 0.111175, -0.113963, -0.177812, -0.274568, 0.020291, 0.167239, 0.197171, 0.197963, -0.116019, -0.116919, -0.058913, -0.041494, -0.05324, -0.021441, -0.149848, 0.245674, -0.007417, -0.178667, 0.236859, 0.057944, 0.094729, 0.178371, 0.014903, -0.125638, 0.0862, -0.015794, -0.011171, -0.171089, -0.008254, -0.093865, 0.193369, -0.393288, 0.156453, -0.039566, 0.13608, -0.169935, -0.017552, -0.133324, -0.075416, 0.153082, 0.096661, -0.26668, -0.040343, 0.122941, 0.136804, -0.091252, 0.299077, 0.192364, -0.451786, 0.098424, 0.181218, -0.148325, 0.109353, 0.04531, 0.158151, -0.119466, 0.04829, -0.014905, 0.069393, -0.135557, 0.024614, 0.129902, -0.220319, -0.092948, 0.026149, 0.042737, 0.13048, -0.117314, 0.025416, 0.332651, 0.108464, -0.138935, -0.173667, -0.090494, 0.077299, 0.220501, 0.180192, 0.146535, -0.341706, -0.297688, -0.079349, 0.138579, -0.07321, 0.363512, -0.079972, 0.058568, -0.338078, -0.24108, -0.088536, -0.130708, 0.061438, 0.107387, -0.075885]]}, "free_energy": -621.99718734, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977053738932, "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", [6.85812, 12.23538, 12.21131, 4.80699, 10.19189, 10.00618, 5.53456, 10.49435, 12.1646, 6.12519, 12.22672, 8.61791, 6.96935, 13.27658, 10.29848, 9.01129, 13.93455, 10.3157, 4.68838, 7.92629, 10.50204, 9.68893, 13.14419, 12.2214, 6.57518, 10.8189, 6.23544, 5.39585, 8.42183, 6.96648, 10.30634, 13.59872, 8.62758, 5.05108, 6.83583, 8.62608, 8.02522, 10.073, 4.82623, 11.7855, 12.51394, 12.18878, 10.76987, 12.20321, 6.24286, 6.72987, 6.86857, 5.93705, 10.0657, 10.72604, 4.82591, 8.28402, 7.91099, 4.81806, 12.57759, 12.7214, 10.05179, 13.97872, 10.92331, 10.55228, 11.11528, 8.81977, 4.83586, 13.17137, 10.9232, 6.98208, 14.34753, 9.83033, 8.67123, 12.99618, 8.87328, 5.97377, 7.33699, 11.52849, 11.51335, 5.80889, 9.75695, 10.14602, 6.38925, 10.24449, 11.51665, 7.04475, 11.6861, 8.9127, 7.56076, 12.36215, 10.19671, 6.62765, 10.23887, 9.02205, 9.06881, 12.84142, 10.20149, 7.95902, 11.57583, 7.70758, 8.72738, 11.28582, 12.02399, 7.05825, 8.98501, 12.02653, 6.84874, 9.56805, 7.88647, 5.71713, 8.18796, 10.19018, 9.72201, 12.29471, 11.52378, 7.44588, 10.4528, 6.83023, 6.68469, 7.84569, 11.29914, 8.23663, 9.0048, 12.75338, 6.30937, 8.23386, 7.55917, 9.08901, 10.18794, 12.72247, 9.21812, 11.97977, 7.71324, 9.89159, 12.60365, 8.92029, 5.97208, 7.38986, 8.84011, 8.40938, 9.79063, 5.81805, 11.24499, 11.80818, 11.53821, 7.48819, 6.69732, 11.33389, 10.47308, 9.72346, 12.76102, 11.08565, 11.68634, 9.03346, 10.29401, 11.38458, 6.83365, 9.08417, 7.85453, 12.78518, 7.32381, 7.41228, 6.69433, 7.13785, 6.43115, 8.90941, 9.91821, 10.28481, 5.81756, 11.44072, 10.40069, 12.04785, 8.43302, 8.22103, 5.86757, 12.02049, 11.77227, 10.17618, 8.70416, 6.68906, 12.0933, 7.71789, 5.96309, 10.08948, 10.46404, 8.29453, 12.79937, 11.30514, 11.01966, 7.8934, 7.88739, 6.45413, 7.71617, 9.85162, 7.89619, 6.22974, 13.00449, 10.54072, 10.22575, 10.81665, 8.99645, 5.87992, 9.08591, 5.51509, 10.10048, 12.41893, 9.69149, 11.32523, 9.7165, 5.95796, 11.33063, 11.45532, 7.57425, 12.09498, 12.52454, 10.24475, 7.57256, 9.21023, 6.04576, 7.7105, 10.20229, 6.80304, 6.95108, 13.26807, 9.74564, 8.87117, 12.4429, 8.29697, 11.34698, 11.04761, 6.40572, 11.33084, 12.17451, 8.98014, 6.71012, 9.83318, 5.57053, 8.90375, 12.27505, 7.86664, 7.72205, 12.68991, 7.56916, 10.10644, 11.2134, 6.01384, 8.90429, 11.83429, 6.40689, 10.11102, 11.4518, 6.7569, 7.71369, 12.88556, 8.28146, 8.92305]]}, "stress": {"__ndarray__": [[6], "float64", [-9.209970866153336e-05, -3.0776881499730345e-05, -0.00027184268846871943, -0.00014377316271472085, 0.00012068582045807869, -0.0001285875710114469]]}, "unique_id": "e4fd6112e8999428037f94a36d5a7305", "user": "mse-gucc"}, "8": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [11.717754939, -0.88982812, -0.508753471, -0.892198952, 13.388689899, 1.629170493, -0.508720151, 1.625757764, 8.957094361]]}, "ctime": 20.602621352213134, "energy": -553.81977324, "forces": {"__ndarray__": [[84, 3], "float64", [-1.388825, 0.637846, 3.165352, -3.110936, 0.760659, -1.168965, -2.59114, 0.277333, 2.542205, -2.834049, 1.640609, -2.133573, -1.262459, 2.049166, -0.67765, -0.209254, 2.441722, -0.367461, -4.265388, -1.502299, 0.938099, 0.150239, 0.72302, 3.095768, 0.738031, 1.717297, -1.214591, -6.159151, -2.008719, -3.581519, 1.409489, 1.491901, 3.027273, -2.226543, -2.293882, 0.227951, 2.226543, 2.293882, -0.227951, -1.409489, -1.491901, -3.027273, 6.159151, 2.008719, 3.581519, -0.738031, -1.717297, 1.214591, -0.150239, -0.72302, -3.095768, 4.265388, 1.502299, -0.938099, 0.209254, -2.441722, 0.367461, 2.59114, -0.277333, -2.542205, 1.262459, -2.049166, 0.67765, 2.834049, -1.640609, 2.133573, 1.388825, -0.637846, -3.165352, 3.110936, -0.760659, 1.168965, -3.497772, -2.728902, 5.168174, -7.086948, -3.335713, -0.817345, -0.079102, 1.094082, 4.545454, -3.160124, -0.622952, -3.597526, -0.271222, 7.01011, -2.227366, -1.241251, 5.422305, 2.029617, -2.9414, 5.610561, -3.516436, -2.429772, 0.780312, -4.815125, -0.49267, 7.526268, -2.020632, -4.585285, 0.525827, 1.88017, -0.963763, -4.726716, -5.709335, -6.294375, 2.093483, -4.463819, 2.819275, -2.205106, 7.220125, 2.125953, 2.521606, -5.417036, 2.772464, -4.633116, 4.73315, 3.908842, -2.85205, 6.629144, -0.23925, 4.668693, -3.499737, 1.618397, -6.403007, 7.73597, 2.785465, 2.577775, -4.705167, 2.508565, 2.835022, -1.948558, -2.836004, -4.637554, 3.117581, -2.254151, -0.527307, -4.369472, -0.613656, -0.459817, 3.82939, -7.745274, 2.793419, 2.324573, 0.260244, -3.46691, 4.060778, -4.105097, 4.508467, -2.123541, -4.607973, 2.251909, -7.443514, -1.740132, -1.083127, 4.194813, 0.390707, -2.301189, -4.129757, -8.688198, -1.533891, -5.88473, 1.740132, 1.083127, -4.194813, -0.390707, 2.301189, 4.129757, -0.260244, 3.46691, -4.060778, 8.688198, 1.533891, 5.88473, 4.607973, -2.251909, 7.443514, 4.105097, -4.508467, 2.123541, 2.254151, 0.527307, 4.369472, 7.745274, -2.793419, -2.324573, 0.613656, 0.459817, -3.82939, -1.618397, 6.403007, -7.73597, 2.836004, 4.637554, -3.117581, -3.908842, 2.85205, -6.629144, -2.508565, -2.835022, 1.948558, 0.23925, -4.668693, 3.499737, -2.785465, -2.577775, 4.705167, -2.125953, -2.521606, 5.417036, -2.772464, 4.633116, -4.73315, -2.819275, 2.205106, -7.220125, 0.49267, -7.526268, 2.020632, 6.294375, -2.093483, 4.463819, 0.963763, 4.726716, 5.709335, 2.429772, -0.780312, 4.815125, 4.585285, -0.525827, -1.88017, 2.9414, -5.610561, 3.516436, 0.079102, -1.094082, -4.545454, 1.241251, -5.422305, -2.029617, 0.271222, -7.01011, 2.227366, 3.160124, 0.622952, 3.597526, 3.497772, 2.728902, -5.168174, 7.086948, 3.335713, 0.817345]]}, "free_energy": -553.95141333, "key_value_pairs": {"perms_num": 2}, "mtime": 25.590977053919378, "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", [2.53154, 10.08508, 7.38405, 0.61571, 8.16888, 5.29025, 1.19954, 8.54463, 7.09552, 2.02567, 10.2161, 4.40556, 2.64492, 11.1194, 5.97005, 4.50718, 11.7503, 6.1846, 0.71767, 6.00027, 5.43654, 4.79591, 10.83551, 7.64367, 5.94506, 11.59935, 4.833, 1.26744, 5.35371, 3.66992, 6.80071, 10.47422, 7.73995, 2.38632, 3.48112, 3.89756, 7.93051, 10.6435, 6.17996, 3.51613, 3.6504, 2.33756, 9.0494, 8.77091, 6.40759, 4.37177, 2.52527, 5.24452, 5.52092, 3.28911, 2.43384, 9.59916, 8.12435, 4.64098, 5.80966, 2.37432, 3.89292, 9.1173, 5.57999, 2.98199, 7.67192, 3.00522, 4.10746, 8.29117, 3.90852, 5.67195, 7.78529, 4.03954, 2.69346, 9.70113, 5.95574, 4.78726, 2.92486, 9.4146, 6.70067, 1.58704, 7.81809, 5.35491, 2.01941, 8.26807, 6.55982, 2.86686, 9.67023, 4.61628, 3.22869, 10.27964, 5.75173, 2.41337, 8.32141, 4.53284, 4.5885, 10.75278, 5.88886, 3.85648, 9.55483, 3.71957, 4.16897, 9.08627, 7.08983, 2.63497, 7.06773, 6.90378, 2.74737, 7.70437, 3.52673, 1.65194, 6.30711, 5.23725, 5.06639, 10.12431, 6.92534, 3.6711, 8.42378, 3.00877, 2.46163, 6.03034, 6.16279, 3.64508, 7.04183, 7.59347, 2.76791, 6.37265, 3.33586, 4.42254, 8.1053, 7.69326, 5.02163, 9.97068, 3.83322, 5.52294, 10.62541, 4.89841, 2.0919, 5.60035, 4.08736, 4.62372, 7.7425, 2.44494, 6.47583, 9.78352, 7.06651, 3.3208, 4.97561, 6.05841, 5.68227, 7.7299, 7.81684, 6.66163, 9.79175, 5.02401, 6.01409, 9.22207, 3.26463, 4.46987, 5.96739, 7.52237, 3.67596, 5.7118, 2.72999, 2.93193, 4.3509, 4.06563, 5.84696, 8.15723, 2.55514, 6.64088, 8.41282, 7.34753, 4.63456, 6.39472, 2.26067, 7.38491, 9.77372, 6.01188, 4.30274, 4.90255, 6.81288, 3.65521, 4.33287, 5.0535, 5.69311, 6.38212, 7.63257, 6.99604, 9.14901, 4.0191, 3.84101, 4.3411, 3.011, 5.8943, 6.01932, 2.38425, 8.22494, 8.52427, 5.99015, 6.67176, 7.08279, 2.48405, 4.79389, 3.49921, 5.1791, 7.54892, 7.75197, 6.74166, 5.29521, 4.15394, 6.24429, 6.64573, 5.70084, 7.06874, 7.85521, 8.09428, 3.91472, 5.25045, 4.00031, 3.15217, 6.14787, 5.03835, 2.98768, 8.66489, 7.81751, 4.84026, 7.56947, 6.42025, 6.55078, 6.46035, 4.56979, 6.35794, 7.68186, 7.05689, 3.17373, 5.72834, 3.37184, 4.18865, 8.29743, 5.85655, 3.51769, 7.90347, 5.80321, 5.54467, 7.08814, 3.84498, 4.32578, 7.44997, 4.45439, 5.46123, 7.39198, 4.71002, 3.37684, 8.7298, 6.30653, 4.7226]]}, "stress": {"__ndarray__": [[6], "float64", [-0.28472074431608135, -0.20838840466495467, -0.30356655045755615, 0.013609161260331381, -0.02384057381946289, -0.022990430344444583]]}, "unique_id": "f79fe2de51b1666d8553d03943b0e4bf", "user": "mse-gucc"}, "9": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [19.770944773, 0.0, -0.006120697, 0.0, 19.902076112, 0.0, -0.006121909, 0.0, 19.862159117]]}, "ctime": 20.60262138667328, "energy": -620.52819071, "forces": {"__ndarray__": [[84, 3], "float64", [-0.006296, 0.011433, 0.005854, 0.006129, 0.006442, -0.008845, -0.011208, -0.008642, 0.003995, -0.005793, 0.00203, -0.008505, 0.000239, -0.004227, 0.004933, -0.00405, -0.008517, -0.007622, 0.006129, -0.006442, -0.008845, -0.011208, 0.008642, 0.003995, 0.00405, -0.008517, 0.007622, -0.006296, -0.011433, 0.005854, -0.000239, -0.004227, -0.004933, -0.005793, -0.00203, -0.008505, 0.005793, 0.00203, 0.008505, 0.000239, 0.004227, 0.004933, 0.006296, 0.011433, -0.005854, -0.00405, 0.008517, -0.007622, 0.011208, -0.008642, -0.003995, -0.006129, 0.006442, 0.008845, 0.00405, 0.008517, 0.007622, 0.011208, 0.008642, -0.003995, -0.000239, 0.004227, -0.004933, 0.005793, -0.00203, 0.008505, 0.006296, -0.011433, -0.005854, -0.006129, -0.006442, 0.008845, 0.010795, 0.00119, 0.006126, -0.011732, 0.007122, -0.004447, -0.003015, 0.006503, 0.003494, 0.012434, 0.001088, 0.008015, -0.005449, 0.009968, -0.013818, -0.009794, 0.014627, 0.020207, 0.004297, 0.006843, -0.003164, 0.006675, 0.008083, -0.009216, 0.001112, 0.021201, -0.009039, -0.001688, -0.0, 0.022682, -0.003862, -0.02778, -0.008107, -0.011732, -0.007122, -0.004447, 0.00724, -0.013895, 0.013285, 0.001195, 0.003276, -0.017885, -0.003015, -0.006503, 0.003494, -0.013456, -0.0, -0.019406, -0.003862, 0.02778, -0.008107, 0.011938, -0.018505, 0.001057, -0.00724, -0.013895, -0.013285, -0.004297, 0.006843, 0.003164, -0.009794, -0.014627, 0.020207, 0.007105, 0.015818, -0.00206, -0.006675, 0.008083, 0.009216, 0.010795, -0.00119, 0.006126, -0.007105, 0.015818, 0.00206, 0.005449, 0.009968, 0.013818, -0.001112, 0.021201, 0.009039, 0.011938, 0.018505, 0.001057, 0.001195, -0.003276, -0.017885, 0.012434, -0.001088, 0.008015, -0.011938, -0.018505, -0.001057, -0.001195, 0.003276, 0.017885, 0.007105, -0.015818, -0.00206, -0.012434, 0.001088, -0.008015, 0.001112, -0.021201, -0.009039, -0.005449, -0.009968, -0.013818, -0.007105, -0.015818, 0.00206, -0.010795, 0.00119, -0.006126, 0.006675, -0.008083, -0.009216, -0.011938, 0.018505, -0.001057, 0.009794, 0.014627, -0.020207, 0.013456, -0.0, 0.019406, 0.004297, -0.006843, -0.003164, 0.003862, -0.02778, 0.008107, 0.00724, 0.013895, 0.013285, -0.001195, -0.003276, 0.017885, 0.003015, 0.006503, -0.003494, -0.00724, 0.013895, -0.013285, -0.001112, -0.021201, 0.009039, 0.011732, 0.007122, 0.004447, 0.003862, 0.02778, 0.008107, -0.006675, -0.008083, 0.009216, 0.001688, -0.0, -0.022682, -0.004297, -0.006843, 0.003164, 0.003015, -0.006503, -0.003494, 0.009794, -0.014627, -0.020207, 0.005449, -0.009968, 0.013818, -0.012434, -0.001088, -0.008015, -0.010795, -0.00119, -0.006126, 0.011732, -0.007122, 0.004447]]}, "free_energy": -620.52819071, "key_value_pairs": {"perms_num": 4}, "mtime": 25.59097705413329, "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", [7.22417, 13.19699, 12.64998, 4.9987, 11.06589, 10.64931, 5.95287, 11.47257, 12.6316, 6.58447, 13.4784, 8.9303, 7.34949, 14.3349, 10.76198, 9.47701, 14.89083, 10.96426, 4.9987, 8.83619, 10.64931, 5.95287, 8.42951, 12.6316, 10.28781, 14.89083, 8.89178, 7.22417, 6.70508, 12.64998, 12.41533, 14.3349, 9.09406, 6.58447, 6.42367, 8.9303, 13.18035, 13.4784, 10.92574, 7.34949, 5.56718, 10.76198, 12.54066, 13.19699, 7.20606, 9.47701, 5.01125, 10.96426, 13.81195, 11.47257, 7.22444, 14.76612, 11.06589, 9.20673, 10.28781, 5.01125, 8.89178, 13.81195, 8.42951, 7.22444, 12.41533, 5.56718, 9.09406, 13.18035, 6.42367, 10.92574, 12.54066, 6.70508, 7.20606, 14.76612, 8.83619, 9.20673, 7.70189, 12.52924, 11.91631, 6.05819, 10.76732, 10.59131, 6.75979, 11.21855, 11.92486, 7.35365, 12.77515, 9.30919, 7.91543, 13.40732, 10.60848, 6.68739, 11.39518, 9.39382, 9.46871, 13.84849, 10.60164, 8.365, 12.54987, 8.20365, 9.10501, 12.25699, 12.37847, 7.4129, 9.95104, 12.43405, 7.00663, 10.67492, 8.28538, 6.05819, 9.13475, 10.59131, 10.07751, 12.96728, 11.64772, 8.01909, 11.37642, 7.50178, 6.75979, 8.68353, 11.92486, 8.58339, 9.95104, 13.10698, 7.00663, 9.22716, 8.28538, 9.45605, 11.12964, 13.10538, 9.68731, 12.96728, 8.20831, 10.29611, 13.84849, 9.25439, 6.68739, 8.5069, 9.39382, 8.9633, 10.68121, 6.75119, 11.39983, 12.54987, 11.65239, 7.70189, 7.37283, 11.91631, 10.80152, 10.68121, 13.10485, 11.84939, 13.40732, 9.24756, 10.65982, 12.25699, 7.47756, 9.45605, 8.77244, 13.10538, 8.01909, 8.52566, 7.50178, 7.35365, 7.12692, 9.30919, 10.30878, 11.12964, 6.75066, 11.74573, 11.37642, 12.35425, 8.9633, 9.22087, 6.75119, 12.41117, 12.77515, 10.54685, 9.10501, 7.64508, 12.37847, 7.91543, 6.49476, 10.60848, 10.80152, 9.22087, 13.10485, 12.06293, 12.52924, 7.93973, 8.365, 7.35221, 8.20365, 10.30878, 8.77244, 6.75066, 13.07744, 11.39518, 10.46222, 11.18143, 9.95104, 6.74906, 9.46871, 6.05358, 10.60164, 12.7582, 10.67492, 11.57066, 10.07751, 6.9348, 11.64772, 11.74573, 8.52566, 12.35425, 13.00503, 11.21855, 7.93118, 9.68731, 6.9348, 8.20831, 10.65982, 7.64508, 7.47756, 13.70663, 10.76732, 9.26473, 12.7582, 9.22716, 11.57066, 11.39983, 7.35221, 11.65239, 12.35192, 9.95104, 7.42199, 10.29611, 6.05358, 9.25439, 13.00503, 8.68353, 7.93118, 13.07744, 8.5069, 10.46222, 11.84939, 6.49476, 9.24756, 12.41117, 7.12692, 10.54685, 12.06293, 7.37283, 7.93973, 13.70663, 9.13475, 9.26473]]}, "stress": {"__ndarray__": [[6], "float64", [2.579615721727551e-05, 2.6307960965597933e-05, 3.595109256508757e-05, -0.0, -2.4566579919476506e-05, -0.0]]}, "unique_id": "8a9418e459e398796aa7d50aea5f9319", "user": "mse-gucc"}, "10": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [17.925820624, -0.156300578, -0.050691299, -0.156182767, 18.031383114, -0.098176676, -0.051449999, -0.098210507, 18.548125805]]}, "ctime": 20.60262141802227, "energy": -621.16752051, "forces": {"__ndarray__": [[84, 3], "float64", [0.088444, -0.047115, -0.067209, -0.030607, 0.141813, -0.033483, 0.153177, -0.029512, -0.172087, -0.161963, 0.097138, -0.108761, -0.106107, 0.138659, 0.061917, -0.109134, 0.099925, -0.073716, -0.142269, 0.007087, 0.176524, -0.152064, 0.021056, 0.120272, 0.070579, -0.022541, -0.132486, 0.021949, -0.064262, 0.096012, 0.006866, 0.180167, -0.005691, -0.066983, -0.128941, 0.432228, 0.066983, 0.128941, -0.432228, -0.006866, -0.180167, 0.005691, -0.021949, 0.064262, -0.096012, -0.070579, 0.022541, 0.132486, 0.142269, -0.007087, -0.176524, 0.109134, -0.099925, 0.073716, 0.152064, -0.021056, -0.120272, -0.153177, 0.029512, 0.172087, 0.106107, -0.138659, -0.061917, 0.161963, -0.097138, 0.108761, -0.088444, 0.047115, 0.067209, 0.030607, -0.141813, 0.033483, 0.107873, 0.231734, 0.051726, 0.214711, -0.002195, 0.269183, -0.347586, -0.494856, 0.089198, 0.070827, -0.07653, 0.323515, 0.309898, -0.084445, -0.126562, -0.053243, -0.120047, 0.3323, 0.044207, -0.231748, 0.158503, -0.171523, -0.190305, -0.349888, 0.057353, 0.072945, -0.118277, 0.233237, 0.125607, -0.330853, 0.083242, -0.045091, -0.379051, -0.055171, 0.295018, -0.279657, -0.783406, 0.129966, 0.131339, 0.095935, -0.07066, 0.026421, 0.073854, -0.045209, 0.225987, -0.128064, 0.340055, -0.139004, -0.060325, 0.264304, -0.026562, -0.123374, 0.172815, -0.23325, -0.064421, 0.391828, 0.381766, 0.101466, 0.02322, -0.269919, -0.119426, -0.074686, 0.3594, -0.412585, -0.054005, -0.124671, 0.590233, -0.177262, -0.048782, -0.103974, -0.108393, -0.446762, 0.337847, -0.249215, -0.02624, 0.291588, -0.129778, 0.413593, 0.134144, -0.062939, -0.293976, 0.129435, -0.056439, -0.127615, 0.218176, -0.335302, -0.067095, 0.233894, -0.315101, 0.290678, -0.129435, 0.056439, 0.127615, -0.218176, 0.335302, 0.067095, -0.337847, 0.249215, 0.02624, -0.233894, 0.315101, -0.290678, -0.134144, 0.062939, 0.293976, -0.291588, 0.129778, -0.413593, 0.412585, 0.054005, 0.124671, 0.103974, 0.108393, 0.446762, -0.590233, 0.177262, 0.048782, 0.123374, -0.172815, 0.23325, 0.119426, 0.074686, -0.3594, 0.128064, -0.340055, 0.139004, -0.101466, -0.02322, 0.269919, 0.060325, -0.264304, 0.026562, 0.064421, -0.391828, -0.381766, -0.095935, 0.07066, -0.026421, -0.073854, 0.045209, -0.225987, 0.783406, -0.129966, -0.131339, -0.057353, -0.072945, 0.118277, 0.055171, -0.295018, 0.279657, -0.083242, 0.045091, 0.379051, 0.171523, 0.190305, 0.349888, -0.233237, -0.125607, 0.330853, -0.044207, 0.231748, -0.158503, 0.347586, 0.494856, -0.089198, 0.053243, 0.120047, -0.3323, -0.309898, 0.084445, 0.126562, -0.070827, 0.07653, -0.323515, -0.107873, -0.231734, -0.051726, -0.214711, 0.002195, -0.269183]]}, "free_energy": -621.16759041, "key_value_pairs": {"perms_num": 2}, "mtime": 25.59097705437675, "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", [6.20818, 12.29895, 11.82633, 4.14122, 9.9302, 9.86556, 4.895, 10.66137, 11.81177, 5.47241, 12.49333, 8.3837, 6.73178, 13.32544, 9.97547, 6.86672, 12.68901, 6.5747, 8.18065, 12.07252, 12.78355, 5.41548, 8.80237, 12.81078, 5.89381, 10.79392, 5.66407, 7.26837, 9.19889, 13.94825, 7.37135, 9.5972, 4.50429, 8.27313, 7.11952, 13.86917, 9.44506, 10.65735, 4.53009, 10.34684, 8.17967, 13.89497, 10.44982, 8.57798, 4.45101, 11.82438, 6.98295, 12.73519, 9.53754, 5.70435, 5.6157, 10.85147, 5.08786, 11.82456, 12.30271, 8.97451, 5.58848, 12.82319, 7.1155, 6.58749, 10.98641, 4.45143, 8.42379, 12.24578, 5.28354, 10.01556, 11.51, 5.47792, 6.57293, 13.57697, 7.84668, 8.5337, 6.73738, 11.54246, 11.22717, 5.2377, 9.77906, 9.86006, 5.7868, 10.30945, 11.26432, 6.3205, 11.8048, 8.51403, 7.03596, 12.28056, 9.83274, 5.81277, 10.40193, 8.60915, 8.54074, 12.2865, 9.72789, 7.14379, 11.7939, 7.1492, 8.14779, 11.37033, 11.93068, 6.21773, 8.97482, 12.08358, 6.02203, 9.69753, 7.47102, 5.51534, 8.28678, 9.85985, 9.17376, 11.8477, 10.91987, 6.68604, 10.50028, 6.37145, 6.13296, 7.87702, 11.05864, 7.56021, 8.96448, 12.90888, 5.92972, 8.2724, 7.41888, 8.52766, 10.00383, 12.43535, 8.61049, 11.76275, 7.30633, 9.24251, 12.22125, 8.5426, 5.69227, 7.57479, 8.67922, 7.7709, 9.65786, 5.53215, 10.47278, 11.40838, 10.92744, 6.93779, 6.75138, 11.07907, 9.80299, 9.54677, 12.40069, 10.60533, 11.79496, 8.51385, 9.52454, 11.05266, 6.58963, 8.45623, 7.64749, 12.93376, 6.8661, 7.55729, 6.69301, 6.49542, 6.39812, 8.69057, 9.26196, 10.12938, 5.4655, 10.85208, 10.21958, 11.70625, 7.9152, 8.2301, 5.99857, 11.22277, 11.37875, 9.70869, 8.19364, 6.72421, 11.80963, 7.11285, 5.98192, 9.88541, 9.94729, 8.11901, 12.8671, 10.7804, 11.02549, 7.32018, 7.2454, 6.36849, 7.47182, 9.19053, 7.77304, 5.96391, 12.02592, 10.20208, 9.72004, 10.15798, 8.81239, 5.49037, 8.47568, 5.55562, 9.85666, 11.78847, 9.50448, 10.98038, 9.10769, 6.01413, 11.09293, 11.03214, 7.2766, 12.02781, 11.58523, 9.89986, 7.34062, 8.54442, 5.92917, 7.47939, 9.57039, 6.40655, 6.46858, 12.20285, 9.4901, 8.53941, 11.69616, 8.07934, 10.92824, 10.5744, 5.98297, 11.25006, 11.50046, 8.80205, 6.31568, 9.17745, 5.49037, 8.67136, 11.93139, 7.46742, 7.13493, 11.90542, 7.37494, 9.79011, 10.68223, 5.49631, 8.56651, 11.39769, 5.97207, 9.88523, 10.98081, 6.23441, 7.17209, 12.48048, 7.99782, 8.5392]]}, "stress": {"__ndarray__": [[6], "float64", [-0.00020007157503018784, -0.00021964494764895772, -0.00033515031553255325, 0.0001221213675570318, -0.0002472074519488582, 9.515804813321616e-05]]}, "unique_id": "a0d76b5ef90f968371793f28ce46ccc9", "user": "mse-gucc"}, "11": { "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": 20.602621443845685, "energy": -620.78507363, "forces": {"__ndarray__": [[84, 3], "float64", [0.000906, 0.000894, -0.000486, 0.001779, -5.4e-05, 0.002394, -0.000198, 0.000975, 0.001868, 0.000675, 0.004895, -0.000896, 0.00278, 0.00087, 0.002177, -0.001935, 0.000857, -0.000619, -2.8e-05, -0.001059, -0.001671, -0.001721, 0.000318, 0.000578, 0.001324, 4e-05, 7e-05, -2.1e-05, -0.002155, 0.002755, -0.000422, 0.000621, 0.001437, 0.000378, 0.000878, 0.001966, -0.000386, 0.001835, -0.002401, -2.8e-05, -0.000215, -0.00275, -0.002741, 0.000634, -0.000668, -0.001876, -0.000649, -0.000988, -0.00027, -0.000343, 0.001247, 0.00069, -0.004268, 0.001357, -0.0007, -0.001269, 0.003496, 1e-06, -0.000981, 0.000815, 0.001929, -0.000978, 0.00094, -0.00304, 0.002315, -0.001093, -0.001401, -8.2e-05, 0.000523, 0.001878, -3.3e-05, -0.001545, 8.7e-05, 0.001759, 0.001854, -0.000418, -0.001446, -0.001856, -0.0026, -0.002932, 0.002384, 0.002436, 0.002431, 0.000298, 0.001292, 0.003229, -0.001566, 0.000229, 0.002908, 7.1e-05, 0.002158, 0.001344, 0.00068, -0.002686, 0.002191, 0.001235, 0.003642, 0.000719, -0.000268, 0.001617, -0.003881, 0.000826, 0.0, -0.002929, 0.000454, -0.001773, 0.001227, -6.7e-05, 0.001781, 2.8e-05, 0.003612, 0.001073, 0.000113, 0.000723, -0.000295, 0.003024, -0.000704, -0.002808, -3.6e-05, -0.004909, -0.002718, 0.002052, 0.00162, 0.002158, -0.003009, 0.000628, 0.002122, -0.000752, 0.001184, 0.00126, -0.001055, 0.002442, 5.2e-05, 0.000697, 0.002064, -0.000327, 0.000742, 0.002606, -0.000736, -9e-05, -0.001974, 0.000395, -0.004, 0.000613, -0.002622, 0.001256, -0.000815, -0.001675, -0.003971, -0.002768, 0.002169, 0.000185, -0.001754, -0.00021, -0.000969, -0.002118, 0.001897, 0.001666, -0.000909, -0.000943, 0.004359, 0.001247, -0.003191, 0.006363, 0.002162, 0.001934, 0.001478, -0.000136, -0.001015, -0.000219, 0.000345, 0.002925, -0.001414, 0.000416, -0.001495, -0.000715, -0.001719, 0.003718, 0.001286, -0.000726, 0.002132, 0.00118, -0.002721, 0.003153, -0.00172, 0.000265, 0.002166, -0.002573, 0.000786, -0.002456, -0.001261, 0.001847, -0.000928, 0.000864, 0.001202, 0.002299, -0.007751, -0.002928, -0.005711, 0.000991, -0.000301, 0.000212, 0.000715, -0.005621, -0.001972, -0.001304, 4.3e-05, 0.000446, -0.002056, 0.001353, 0.002354, -0.001409, -0.00372, -0.005295, -0.001033, -0.000494, -0.003373, 0.000505, -0.00177, 0.000333, -0.000286, -0.000193, 0.000428, -0.00083, -0.000458, -0.004554, -1.4e-05, 0.003162, -0.001567, 0.002589, 0.000487, 0.003694, -0.001695, 0.000504, 0.000593, 0.000781, -0.002106, -0.000678, 0.001729, 1.7e-05, -0.001862, 0.000652, 0.000804, 0.004283, -0.000517, -0.004842, 0.000847, -0.002312, -0.001469, 0.00045, 6.7e-05, 0.002473]]}, "free_energy": -620.78515978, "key_value_pairs": {"perms_num": 1}, "mtime": 25.59097705463359, "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", [7.24612, 13.30087, 12.62853, 5.28821, 10.95151, 10.59129, 5.97311, 11.6303, 12.55365, 6.53242, 13.5182, 9.18217, 7.74551, 14.37684, 10.81389, 7.89872, 13.78759, 7.377, 9.16914, 13.07835, 13.64332, 6.51863, 9.79388, 13.56964, 7.03364, 11.86716, 6.43239, 8.35518, 10.20108, 14.72359, 8.82373, 11.148, 5.2764, 9.40173, 8.17604, 14.68624, 8.45052, 8.87142, 5.31415, 11.45407, 9.23116, 14.72434, 10.69854, 8.49765, 5.27479, 12.68892, 7.74964, 13.56773, 10.87651, 6.62577, 6.43019, 14.24999, 9.163, 12.62308, 13.1872, 10.16001, 6.35757, 13.98898, 8.39782, 7.37187, 14.41358, 7.78325, 10.81597, 12.35614, 5.8122, 9.40697, 12.79112, 6.67333, 7.44597, 14.85853, 9.20493, 9.1871, 7.80159, 12.56947, 12.02869, 6.38606, 10.79341, 10.62216, 6.88058, 11.29748, 12.03495, 7.41427, 12.86362, 9.32079, 8.10488, 13.34674, 10.65015, 6.96595, 11.43987, 9.39324, 9.60783, 13.39839, 10.58155, 8.24347, 12.90581, 7.94323, 9.1973, 12.4177, 12.75219, 7.3266, 9.97529, 12.84075, 7.19256, 10.76523, 8.23563, 6.6819, 9.31373, 10.59487, 10.21961, 12.93895, 11.77258, 7.82196, 11.58416, 7.15162, 7.26053, 8.87798, 11.81136, 8.65872, 9.99304, 13.67945, 7.15497, 9.34255, 8.16003, 9.6111, 11.05, 13.22247, 9.72051, 12.99871, 8.14079, 10.33411, 13.4131, 9.39956, 6.89191, 8.62196, 9.41343, 8.91557, 10.79172, 6.31731, 11.53922, 12.51899, 11.78616, 8.06725, 7.74923, 11.82235, 10.90066, 10.62177, 13.22353, 11.70981, 12.98517, 9.40905, 10.6604, 12.24993, 7.46439, 9.5813, 8.6763, 13.71949, 8.046, 8.6273, 7.38756, 7.69512, 7.44808, 9.40144, 10.3172, 11.04953, 6.77718, 11.93619, 11.31818, 12.53624, 8.87155, 9.19558, 6.28102, 12.31232, 12.54558, 10.59307, 9.29549, 7.71661, 12.61196, 8.28199, 7.0212, 10.59793, 11.08657, 9.20918, 13.68347, 11.9238, 12.24245, 8.21539, 8.45369, 7.46792, 8.17677, 10.40803, 8.72327, 6.31894, 13.1428, 11.36817, 10.60254, 11.12128, 9.95454, 6.77623, 9.64579, 6.61816, 10.5854, 12.93936, 10.65477, 11.86084, 10.25026, 7.08831, 11.83973, 12.17683, 8.41239, 12.84845, 12.72949, 11.11607, 8.22833, 9.77628, 7.04913, 8.18781, 10.79958, 7.45056, 7.15885, 13.35306, 10.67424, 9.41989, 13.30495, 9.22014, 12.05687, 11.5918, 7.56219, 11.76393, 12.54916, 9.98286, 7.24808, 10.36863, 6.63277, 9.40421, 13.12204, 8.70145, 7.97147, 13.51928, 8.42103, 10.67846, 11.86716, 6.80794, 9.37686, 12.30253, 7.55654, 10.60608, 12.19478, 7.43398, 7.9648, 13.76775, 9.22883, 9.34993]]}, "stress": {"__ndarray__": [[6], "float64", [9.947093093920151e-05, 0.00010365898356266915, 9.880308946273198e-05, 1.6290338818555303e-06, -1.8761976432405073e-05, -3.145096448532574e-05]]}, "unique_id": "d42c3bd9251309051807ef1165efd149", "user": "mse-gucc"}, "12": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [19.49543689, -0.017479732, -0.184682812, -0.017551361, 19.496185038, -0.039033498, -0.184486447, -0.038846324, 19.418751582]]}, "ctime": 20.602621476135567, "energy": -621.32410811, "forces": {"__ndarray__": [[84, 3], "float64", [0.009719, -0.016387, -0.010484, -0.032708, 0.034598, -0.003177, 0.026807, -0.019552, -0.00809, 0.015638, -0.028824, 0.022621, 0.030027, -0.00142, -0.016914, 0.023049, 0.002335, 0.016965, 0.002521, 0.004229, 0.043155, 0.002227, -0.022111, 0.014146, 0.005653, 0.020833, -0.035896, -0.005493, 0.028106, -0.015274, -0.014778, -0.0177, 0.001972, -0.010407, -0.001072, -0.003939, 0.010407, 0.001072, 0.003939, 0.014778, 0.0177, -0.001972, -0.005653, -0.020833, 0.035896, 0.005493, -0.028106, 0.015274, -0.002521, -0.004229, -0.043155, -0.023049, -0.002335, -0.016965, -0.002227, 0.022111, -0.014146, -0.026807, 0.019552, 0.00809, -0.030027, 0.00142, 0.016914, -0.015638, 0.028824, -0.022621, -0.009719, 0.016387, 0.010484, 0.032708, -0.034598, 0.003177, -0.02114, -0.044503, -0.025015, -0.045631, 0.024555, 0.038266, -0.001884, -0.007712, 0.068825, -0.039701, 0.023667, -0.020918, -0.040355, 0.030843, 0.041885, -0.011928, 0.025094, -0.031066, -0.033875, 0.008416, 0.000309, -0.0468, 0.016316, -0.011773, -0.037276, 0.073818, -0.009022, -0.017605, 0.039908, 0.036152, -0.021211, 0.065176, 0.00573, -0.025621, 0.015224, 0.013113, 0.008481, -0.007873, 0.045106, -0.017529, -0.00707, -0.030242, -0.013665, 0.024416, 0.014624, -0.042676, -0.02809, 0.03698, -0.028752, 0.004105, 0.002088, -0.030736, 0.026669, 0.013579, -0.03738, -0.019898, -0.015702, 0.05161, 0.043181, -0.025337, 0.002426, 0.00057, -0.06244, -0.004322, 0.010865, -0.018206, -0.000567, -0.000478, 0.026479, -0.020589, -0.04389, 0.034031, -0.030574, 0.006992, 0.007558, -0.031614, 0.057541, -0.073508, 0.001429, 0.014923, -0.012826, 0.005558, 0.051214, -0.016703, 0.016259, -0.013212, 0.006045, -0.022773, 0.027801, -0.067505, -0.005558, -0.051214, 0.016703, -0.016259, 0.013212, -0.006045, 0.030574, -0.006992, -0.007558, 0.022773, -0.027801, 0.067505, -0.001429, -0.014923, 0.012826, 0.031614, -0.057541, 0.073508, 0.004322, -0.010865, 0.018206, 0.020589, 0.04389, -0.034031, 0.000567, 0.000478, -0.026479, 0.030736, -0.026669, -0.013579, -0.002426, -0.00057, 0.06244, 0.042676, 0.02809, -0.03698, -0.05161, -0.043181, 0.025337, 0.028752, -0.004105, -0.002088, 0.03738, 0.019898, 0.015702, 0.017529, 0.00707, 0.030242, 0.013665, -0.024416, -0.014624, -0.008481, 0.007873, -0.045106, 0.037276, -0.073818, 0.009022, 0.025621, -0.015224, -0.013113, 0.021211, -0.065176, -0.00573, 0.0468, -0.016316, 0.011773, 0.017605, -0.039908, -0.036152, 0.033875, -0.008416, -0.000309, 0.001884, 0.007712, -0.068825, 0.011928, -0.025094, 0.031066, 0.040355, -0.030843, -0.041885, 0.039701, -0.023667, 0.020918, 0.02114, 0.044503, 0.025015, 0.045631, -0.024555, -0.038266]]}, "free_energy": -621.32410928, "key_value_pairs": {"perms_num": 2}, "mtime": 25.590977054904823, "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", [6.88807, 13.0772, 12.21273, 4.90381, 10.65332, 10.24188, 5.62066, 11.40907, 12.16995, 6.21597, 13.30061, 8.75394, 7.41888, 14.13407, 10.40093, 7.36679, 13.27902, 6.84303, 8.83473, 12.91048, 13.20179, 6.14567, 9.56318, 13.16924, 7.97881, 9.92402, 14.34228, 9.42182, 14.13392, 7.16055, 10.95816, 12.99656, 5.98838, 9.28799, 8.11435, 14.37171, 10.00541, 11.3255, 4.82333, 8.33524, 6.4433, 13.20666, 11.31459, 9.51584, 4.85275, 9.87158, 5.30594, 12.03448, 10.45867, 6.52938, 5.99325, 11.92661, 6.16083, 12.35201, 13.14772, 9.87668, 6.0258, 13.67274, 8.03079, 7.02509, 11.87452, 5.30579, 8.7941, 13.07742, 6.13925, 10.4411, 12.40533, 6.36266, 6.98231, 14.38959, 8.78654, 8.95315, 7.44742, 12.33815, 11.62514, 6.00733, 10.54333, 10.24358, 6.52049, 11.06532, 11.64312, 7.07017, 12.61778, 8.91887, 7.75711, 13.09653, 10.23666, 6.56068, 11.20407, 9.00932, 9.25322, 13.0921, 10.12983, 7.92053, 12.62418, 7.53514, 8.84475, 12.19765, 12.35245, 6.96625, 9.74389, 12.45502, 6.8608, 10.4851, 7.88443, 6.34822, 9.06693, 10.22518, 9.86346, 12.66615, 11.33086, 7.81808, 11.19976, 7.06335, 6.95213, 8.64799, 11.43114, 8.28476, 9.7507, 13.29381, 6.77282, 9.05821, 7.81115, 9.23584, 10.8361, 12.86795, 9.40723, 13.10379, 7.54979, 9.97056, 13.10283, 8.94707, 6.52026, 8.34901, 9.05461, 8.74314, 10.51196, 6.35027, 11.18959, 12.26724, 11.35378, 7.74362, 7.51401, 11.45742, 10.52153, 10.37607, 12.78044, 11.30917, 12.62567, 8.9503, 10.51637, 12.27857, 6.69971, 9.21537, 8.41735, 13.31538, 7.72252, 8.35134, 7.08093, 7.35401, 7.18861, 9.0584, 10.07803, 11.02251, 5.87965, 11.57088, 11.08852, 12.1141, 8.77187, 9.06378, 6.4146, 11.93939, 12.25125, 10.13664, 8.77703, 7.16129, 12.49532, 7.98422, 6.81419, 10.24474, 10.55025, 8.92789, 12.84476, 11.54978, 11.92585, 7.73762, 8.1038, 7.17262, 7.84125, 10.05756, 8.60376, 6.32709, 12.77314, 11.09085, 10.14042, 11.00864, 9.68916, 5.90123, 9.32284, 6.33703, 10.24796, 12.52057, 10.38165, 11.38389, 9.88617, 6.33607, 11.64525, 11.47532, 8.2401, 12.13169, 12.34126, 10.79187, 7.7639, 9.42994, 6.77371, 7.86417, 10.44865, 7.24221, 6.84259, 12.94518, 10.37293, 8.96986, 12.4326, 8.95476, 11.3106, 11.37287, 6.81567, 11.6599, 12.32715, 9.69597, 6.74002, 10.04017, 6.34776, 9.06521, 12.77291, 8.37453, 7.55191, 12.73271, 8.23579, 10.18572, 11.53629, 6.34333, 8.95838, 12.22323, 6.82208, 10.27616, 11.84598, 7.1017, 7.56989, 13.28607, 8.89653, 8.95145]]}, "stress": {"__ndarray__": [[6], "float64", [-5.250981627605585e-05, -2.9728307966581958e-05, -9.707419143486232e-05, -5.86077706920438e-06, 7.821859236556899e-05, 9.330431992282884e-05]]}, "unique_id": "294e56cf56436f672d8a820477e861f2", "user": "mse-gucc"}, "13": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [15.391592325, 0.0, 0.59580086, 0.0, 17.384704381, 0.0, 0.591625055, 0.0, 16.548296268]]}, "ctime": 20.602621506914318, "energy": -618.47989566, "forces": {"__ndarray__": [[84, 3], "float64", [-0.015332, 0.00761, 0.038072, 0.124355, -0.123568, 0.039092, 0.159383, 0.270152, -0.121746, -0.034316, 0.062951, -0.087153, 0.039223, -0.082393, 0.123269, -0.156242, -0.078261, 0.00674, 0.048037, -0.278466, -0.179662, 0.124355, 0.123568, 0.039092, -0.098548, -0.061288, 0.041352, 0.159383, -0.270152, -0.121746, -0.033037, 0.045658, -0.003832, 0.068005, -0.052005, -0.055627, -0.015332, -0.00761, 0.038072, -0.166293, -0.168186, -0.037324, -0.033037, -0.045658, -0.003832, -0.034316, -0.062951, -0.087153, 0.012099, -0.003468, 0.082255, 0.048037, 0.278466, -0.179662, 0.039223, 0.082393, 0.123269, -0.166293, 0.168186, -0.037324, -0.156242, 0.078261, 0.00674, -0.098548, 0.061288, 0.041352, 0.068005, 0.052005, -0.055627, 0.012099, 0.003468, 0.082255, -0.198887, 0.145147, -0.071116, -0.014885, 0.13481, -0.178739, -0.019452, 0.225719, 0.293151, 0.070363, 0.196666, -0.031091, 0.172377, 0.133555, -0.021461, -0.000113, 0.123968, 0.006007, 0.04007, 0.099453, -0.171702, -0.039339, 0.055645, -0.219715, 0.123473, 0.009686, 0.065759, 0.140877, 0.0, 0.77381, 0.029824, -0.040714, 0.051334, -0.014885, -0.13481, -0.178739, -0.002785, 0.045304, -0.214031, -0.001153, 0.002219, 0.227615, -0.019452, -0.225719, 0.293151, -0.674768, 0.0, 0.405366, 0.029824, 0.040714, 0.051334, -0.038962, 0.264494, 0.288942, 0.101844, -0.084151, 0.006449, 0.107367, -0.118178, -0.119063, -0.000113, -0.123968, 0.006007, -0.157644, -0.054178, -0.159749, -0.051097, 0.110934, 0.061412, -0.198887, -0.145147, -0.071116, 0.003319, 0.115217, -0.144543, -0.005917, 0.043727, -0.153462, -0.092024, -0.190831, -0.028746, -0.038962, -0.264494, 0.288942, -0.001153, -0.002219, 0.227615, 0.070363, -0.196666, -0.031091, -0.146257, -0.012863, -0.205897, 0.187748, -0.029458, -0.112958, -0.157644, 0.054178, -0.159749, 0.21739, 0.222682, -0.044571, 0.123473, -0.009686, 0.065759, 0.172377, -0.133555, -0.021461, 0.003319, -0.115217, -0.144543, 0.032265, -0.190503, 0.14526, -0.039339, -0.055645, -0.219715, -0.146257, 0.012863, -0.205897, -0.197748, 0.048126, 0.24247, 0.061535, 0.0, -0.255932, 0.04007, -0.099453, -0.171702, -0.13336, 0.267086, -0.029147, -0.002785, -0.045304, -0.214031, 0.187748, 0.029458, -0.112958, 0.250189, -0.210569, 0.099242, 0.101844, 0.084151, 0.006449, -0.092024, 0.190831, -0.028746, 0.119117, -0.103063, 0.133375, -0.13336, -0.267086, -0.029147, -0.051097, -0.110934, 0.061412, -0.133757, 0.0, -0.044167, 0.107367, 0.118178, -0.119063, 0.250189, 0.210569, 0.099242, -0.197748, -0.048126, 0.24247, -0.005917, -0.043727, -0.153462, 0.21739, -0.222682, -0.044571, 0.032265, 0.190503, 0.14526, 0.119117, 0.103063, 0.133375]]}, "free_energy": -618.55920345, "key_value_pairs": {"perms_num": 2}, "mtime": 25.59097705564288, "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", [5.19839, 11.88145, 10.9598, 3.30543, 9.87822, 9.13195, 4.51781, 9.75741, 11.12898, 4.67157, 12.21357, 7.6356, 5.88671, 13.04509, 9.20219, 6.01231, 12.32281, 5.76182, 7.08046, 11.91148, 12.15687, 3.30543, 7.50649, 9.13195, 8.37656, 13.06108, 10.76174, 4.51781, 7.6273, 11.12898, 7.22796, 9.78898, 12.81031, 10.32563, 12.23613, 11.17332, 5.19839, 5.50325, 10.9598, 9.56526, 9.89069, 13.05456, 7.22796, 7.59572, 12.81031, 4.67157, 5.17114, 7.6356, 11.45136, 12.28953, 9.16745, 7.08046, 5.47323, 12.15687, 5.88671, 4.33962, 9.20219, 9.56526, 7.49402, 13.05456, 6.01231, 5.06189, 5.76182, 8.37656, 4.32363, 10.76174, 10.32563, 5.14857, 11.17332, 11.45136, 5.09517, 9.16745, 5.90984, 11.24919, 10.4126, 4.34108, 9.50136, 9.01418, 5.20894, 9.8773, 10.2587, 5.51261, 11.51174, 7.76548, 6.2327, 11.9973, 9.07629, 4.9437, 10.11434, 7.79792, 7.73002, 12.05748, 9.0401, 6.38869, 11.53022, 6.43635, 7.27672, 11.26573, 11.27764, 6.08171, 8.69235, 10.39452, 5.24766, 9.41877, 6.6661, 4.34108, 7.88334, 9.01418, 8.34228, 12.01144, 10.40455, 6.17325, 10.14074, 5.83802, 5.20894, 7.50741, 10.2587, 7.21187, 8.69235, 11.08793, 5.24766, 7.96593, 6.6661, 7.71499, 9.88204, 11.81756, 7.86225, 11.72794, 6.62025, 8.45393, 12.07376, 7.89175, 4.9437, 7.27037, 7.79792, 7.13786, 9.43013, 5.1672, 9.84237, 11.52289, 10.47867, 5.90984, 6.13551, 10.4126, 9.21804, 9.50382, 12.0761, 9.85506, 11.7156, 7.87412, 8.83794, 11.03313, 5.90339, 7.71499, 7.50266, 11.81756, 6.17325, 7.24396, 5.83802, 5.51261, 5.87296, 7.76548, 8.51101, 9.86777, 5.1495, 10.04953, 10.12346, 11.00862, 7.13786, 7.95458, 5.1672, 10.66202, 11.51533, 9.11579, 7.27672, 6.11897, 11.27764, 6.2327, 5.3874, 9.07629, 9.21804, 7.88088, 12.0761, 10.08418, 11.03234, 6.67888, 6.38869, 5.85449, 6.43635, 8.51101, 7.51693, 5.1495, 11.28801, 10.12732, 9.04677, 9.32984, 8.69235, 5.17577, 7.73002, 5.32722, 9.0401, 10.93385, 9.41438, 10.24351, 8.34228, 5.37326, 10.40455, 10.04953, 7.26124, 11.00862, 10.92413, 9.87698, 6.63617, 7.86225, 5.65677, 6.62025, 8.83794, 6.35158, 5.90339, 11.50271, 9.43204, 7.88156, 10.93385, 7.97032, 10.24351, 9.84237, 5.86181, 10.47867, 10.55632, 8.69235, 5.91145, 8.45393, 5.31095, 7.89175, 10.92413, 7.50772, 6.63617, 11.28801, 7.25738, 9.04677, 9.85506, 5.66911, 7.87412, 10.66202, 5.86937, 9.11579, 10.08418, 6.35237, 6.67888, 11.50271, 7.95267, 7.88156]]}, "stress": {"__ndarray__": [[6], "float64", [6.076109134047352e-05, 2.6463998693745013e-05, -0.0005871824540357193, -0.0, 3.816682830477613e-05, -0.0]]}, "unique_id": "c8da6d65e7b2397e1094ce3d1adb7158", "user": "mse-gucc"}, "14": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [17.293919678, 0.0, 0.094473423, 0.0, 17.417688388, 0.0, 0.094537764, 0.0, 17.741621649]]}, "ctime": 20.60262153799556, "energy": -619.35700581, "forces": {"__ndarray__": [[84, 3], "float64", [-0.151093, 0.027511, 0.0074, -0.273494, -0.019389, -0.077848, -0.018396, 0.091, 0.104688, 0.061036, 0.019952, 0.013594, -0.145276, 0.327542, 0.18703, -0.014223, -0.004324, 0.150581, 0.053235, -0.024787, -0.023501, -0.272475, 0.027396, 0.125195, 0.000708, 0.22763, 0.129863, -0.156184, 0.087537, 0.053403, -0.000708, 0.22763, -0.129863, -0.154805, 0.059403, -0.250444, 0.014223, -0.004324, -0.150581, 0.154805, 0.059403, 0.250444, 0.145276, 0.327542, -0.18703, -0.053235, -0.024787, 0.023501, 0.156184, 0.087537, -0.053403, 0.087217, 0.101902, -0.238621, -0.061036, 0.019952, -0.013594, -0.087217, 0.101902, 0.238621, 0.151093, 0.027511, -0.0074, 0.018396, 0.091, -0.104688, 0.273494, -0.019389, 0.077848, 0.272475, 0.027396, -0.125195, -0.040932, -0.020931, 0.52817, -0.276063, 0.349781, -0.372102, -0.087172, 0.097222, 0.19638, -0.09291, 0.014694, 0.003042, -0.188171, 0.296738, -0.265146, 0.005063, -0.079752, 0.072321, 0.022587, -0.044132, -0.097437, -0.033995, 0.25931, -0.305889, -0.456334, 0.113918, 0.135548, 0.230515, -0.206537, 0.137982, -0.233596, -0.383925, -0.176073, 0.042935, -0.395514, 0.067234, 0.281168, 0.201183, 0.214833, -0.073667, -0.203216, 0.228468, -0.210994, -0.233489, 0.088955, -0.101718, -0.206701, 0.060875, 0.051089, -0.158948, -0.111331, 0.094707, -0.024102, 0.168501, -0.281168, 0.201183, -0.214833, -0.022587, -0.044132, 0.097437, -0.097584, 0.13802, 0.197899, -0.186297, 0.141359, 0.009286, 0.033995, 0.25931, 0.305889, 0.153639, -0.111397, 0.049213, 0.186297, 0.141359, -0.009286, 0.188171, 0.296738, 0.265146, 0.456334, 0.113918, -0.135548, 0.309121, -0.33114, 0.144813, 0.150332, 0.191884, -0.281788, -0.10841, 0.079029, -0.339286, -0.094707, -0.024102, -0.168501, 0.073667, -0.203216, -0.228468, 0.098157, -0.30575, -0.000407, 0.09291, 0.014694, -0.003042, -0.11162, -0.082128, 0.028503, -0.108536, -0.037227, -0.005981, -0.098157, -0.30575, 0.000407, 0.040932, -0.020931, -0.52817, 0.143592, -0.169551, 0.34208, -0.309121, -0.33114, -0.144813, -0.005063, -0.079752, -0.072321, 0.101718, -0.206701, -0.060875, -0.161056, 0.253442, 0.219459, 0.233596, -0.383925, 0.176073, 0.020706, -0.063512, 0.314259, -0.150332, 0.191884, 0.281788, 0.087172, 0.097222, -0.19638, -0.020706, -0.063512, -0.314259, 0.11162, -0.082128, -0.028503, 0.276063, 0.349781, 0.372102, -0.051089, -0.158948, 0.111331, -0.143592, -0.169551, -0.34208, -0.230515, -0.206537, -0.137982, 0.161056, 0.253442, -0.219459, 0.210994, -0.233489, -0.088955, 0.097584, 0.13802, -0.197899, 0.108536, -0.037227, 0.005981, 0.10841, 0.079029, 0.339286, -0.153639, -0.111397, -0.049213, -0.042935, -0.395514, -0.067234]]}, "free_energy": -619.45135873, "key_value_pairs": {"perms_num": 2}, "mtime": 25.590977055997673, "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", [5.8615, 11.92377, 11.40709, 3.93821, 9.73803, 9.57117, 4.78125, 10.02734, 11.58139, 5.29002, 12.07043, 8.14315, 6.80898, 12.83322, 9.61308, 6.53451, 12.06602, 6.1784, 7.69787, 11.91854, 12.5734, 4.00307, 7.42513, 9.77717, 8.87066, 12.83804, 10.93227, 8.01212, 10.02022, 13.6072, 8.5178, 12.83804, 6.90382, 7.19509, 9.71431, 4.33742, 10.85395, 12.06602, 11.65769, 10.19337, 9.71431, 13.49868, 10.57948, 12.83322, 8.22301, 9.69059, 11.91854, 5.26269, 9.37634, 10.02022, 4.2289, 7.39501, 7.3987, 4.33838, 12.09844, 12.07043, 9.69294, 9.99344, 7.3987, 13.49771, 11.52696, 11.92377, 6.42901, 12.60721, 10.02734, 6.25471, 13.45025, 9.73803, 8.26493, 13.38539, 7.42513, 8.05893, 6.47897, 11.16612, 10.91365, 4.98127, 9.38551, 9.53881, 5.6279, 9.86296, 10.89608, 6.13684, 11.36432, 8.25329, 6.89593, 11.74001, 9.54001, 5.61489, 9.97803, 8.34108, 8.34547, 11.52505, 9.47386, 6.98523, 11.35953, 6.9081, 7.86842, 11.16445, 11.79151, 6.35724, 8.64989, 11.34004, 5.9729, 9.26117, 7.21278, 5.00416, 7.81592, 9.54427, 8.91651, 11.74407, 10.80637, 6.82882, 9.9789, 6.38657, 5.97129, 7.4994, 10.65575, 7.53117, 8.65227, 12.0684, 5.84641, 7.8395, 7.14714, 8.24941, 9.86214, 12.54357, 8.47195, 11.74407, 7.02973, 9.04298, 11.52505, 8.36223, 5.53274, 7.13066, 8.31282, 7.62286, 9.3846, 5.29481, 10.40322, 11.35953, 10.92799, 6.74884, 6.34703, 10.69206, 9.7656, 9.3846, 12.54128, 10.49253, 11.74001, 8.29609, 9.52004, 11.16445, 6.04459, 8.31483, 7.50277, 12.12458, 6.7598, 7.13369, 6.35241, 6.35345, 5.95307, 8.32786, 9.13904, 9.86214, 5.29253, 10.55964, 9.9789, 11.44953, 7.64118, 7.8096, 5.33184, 11.25161, 11.36432, 9.5828, 7.95163, 6.3515, 11.43392, 6.96525, 5.51144, 9.50215, 9.74728, 7.8096, 12.50425, 10.90949, 11.16612, 6.92244, 7.12212, 5.95574, 7.07096, 9.07362, 7.50277, 5.71152, 11.77357, 9.97803, 9.49501, 9.85729, 8.65227, 5.7677, 8.31675, 5.01047, 9.52632, 11.41556, 9.26117, 10.62332, 8.93416, 5.52224, 10.71918, 10.62866, 7.13369, 11.48369, 11.76056, 9.86296, 6.94001, 8.45429, 5.52224, 7.11692, 9.43683, 6.3515, 6.40217, 12.40719, 9.38551, 8.29729, 11.54205, 7.8395, 10.68895, 10.26634, 5.95574, 10.76514, 11.03122, 8.64989, 6.49605, 9.07171, 5.01047, 8.30978, 11.41716, 7.4994, 7.18035, 11.85572, 7.13066, 9.52328, 10.42321, 5.51144, 8.33395, 11.035, 5.95307, 9.50824, 10.63962, 6.34703, 7.14404, 12.3843, 7.81592, 8.29182]]}, "stress": {"__ndarray__": [[6], "float64", [-0.0021170574804083428, -0.001746617672278045, -0.0026073592297921016, -0.0, 0.0003362613041569605, -0.0]]}, "unique_id": "ef42aa881e1ad2626d7a9e4f97f32cde", "user": "mse-gucc"}, "15": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [16.884009222, 0.0, -0.602368272, 0.0, 18.717367745, 0.0, -0.602911697, 0.0, 16.207198607]]}, "ctime": 20.602621569411706, "energy": -618.8153028, "forces": {"__ndarray__": [[84, 3], "float64", [0.035515, -0.112944, 0.019293, 0.052772, -0.058729, 0.163753, 0.167609, -0.005715, 0.098836, -0.085919, 0.049579, 0.110906, 0.073138, 0.186728, -0.058786, 0.063038, 0.199774, 0.041655, -0.035734, 0.195993, 0.0295, 0.052772, 0.058729, 0.163753, 0.167609, 0.005715, 0.098836, -0.082467, 0.197234, 0.168345, 0.12106, -0.129852, 0.062632, 0.035515, 0.112944, 0.019293, -0.157327, 0.069458, -0.011196, -0.085919, -0.049579, 0.110906, -0.040739, 0.131186, -0.083181, 0.12106, 0.129852, 0.062632, -0.035734, -0.195993, 0.0295, 0.073138, -0.186728, -0.058786, -0.152731, 0.048162, -0.020091, 0.063038, -0.199774, 0.041655, -0.040739, -0.131186, -0.083181, -0.082467, -0.197234, 0.168345, -0.157327, -0.069458, -0.011196, -0.152731, -0.048162, -0.020091, -0.083386, -0.156371, -0.206155, -0.148341, -0.34663, -0.183961, 0.006507, 0.055446, -0.150672, -0.004684, -0.082324, -0.103193, 0.086554, -0.19994, 0.18854, -0.000905, -0.130051, 0.162052, -0.143861, -0.016798, 0.033563, -0.154655, -0.322792, 0.151309, 0.098511, 0.19956, -0.177665, 0.31265, -0.0, -0.16683, 0.076811, -0.088271, -0.268983, -0.148341, 0.34663, -0.183961, 0.318633, 0.075654, 0.169946, 0.095784, -0.044863, -0.12804, 0.006507, -0.055446, -0.150672, 0.05392, -0.0, 0.147696, 0.076811, 0.088271, -0.268983, -0.195941, 0.036123, -0.018298, 0.219156, 0.273314, -0.10163, -0.066151, 0.032893, -0.114039, -0.000905, 0.130051, 0.162052, -0.237346, -0.246801, -0.080973, -0.059909, -0.070678, -0.018116, -0.083386, 0.156371, -0.206155, -0.055048, -0.040157, -0.336874, 0.164135, -0.045706, -0.107275, -0.241944, -0.275031, 0.128601, -0.195941, -0.036123, -0.018298, 0.095784, 0.044863, -0.12804, -0.004684, 0.082324, -0.103193, -0.003114, -0.203169, 0.226714, -0.149456, -0.054275, -0.135302, -0.237346, 0.246801, -0.080973, 0.113721, -0.16632, 0.147288, 0.098511, -0.19956, -0.177665, 0.086554, 0.19994, 0.18854, -0.055048, 0.040157, -0.336874, -0.027164, -0.063199, 0.140259, -0.154655, 0.322792, 0.151309, -0.003114, 0.203169, 0.226714, 0.045512, -0.061937, 0.163407, 0.160643, -0.0, -0.054893, -0.143861, 0.016798, 0.033563, -0.017458, 0.162354, 0.046465, 0.318633, -0.075654, 0.169946, -0.149456, 0.054275, -0.135302, 0.080342, 0.054086, 0.021255, 0.219156, -0.273314, -0.10163, -0.241944, 0.275031, 0.128601, 0.041195, 0.066464, 0.038457, -0.017458, -0.162354, 0.046465, -0.059909, 0.070678, -0.018116, 0.041357, -0.0, 0.057334, -0.066151, -0.032893, -0.114039, 0.080342, -0.054086, 0.021255, 0.045512, 0.061937, 0.163407, 0.164135, 0.045706, -0.107275, 0.113721, 0.16632, 0.147288, -0.027164, 0.063199, 0.140259, 0.041195, -0.066464, 0.038457]]}, "free_energy": -618.92445289, "key_value_pairs": {"perms_num": 2}, "mtime": 25.59097705635119, "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", [5.2102, 12.68687, 10.35283, 3.46031, 10.49585, 8.19477, 4.05408, 10.82995, 10.31465, 4.83343, 12.85403, 6.81251, 5.88523, 13.76502, 8.59852, 6.14228, 12.7726, 4.968, 7.13391, 12.55402, 11.51319, 3.46031, 8.22151, 8.19477, 4.05408, 7.88742, 10.31465, 8.14848, 13.74465, 5.45377, 6.98774, 10.52174, 3.31846, 5.2102, 6.0305, 10.35283, 9.63074, 12.65592, 4.26443, 4.83343, 5.86334, 6.81251, 9.25406, 10.76405, 3.23899, 6.98774, 8.19562, 3.31846, 7.13391, 6.16335, 11.51319, 5.88523, 4.95235, 8.59852, 11.31593, 12.57701, 5.7479, 6.14228, 5.94476, 4.968, 9.25406, 7.95332, 3.23899, 8.14848, 4.97271, 5.45377, 9.63074, 6.06145, 4.26443, 11.31593, 6.14035, 5.7479, 5.85267, 11.9667, 9.82687, 4.51417, 10.17058, 8.33067, 4.99248, 10.62062, 9.76449, 5.70363, 12.23535, 7.08788, 6.26457, 12.74543, 8.44844, 5.30423, 10.80021, 7.2458, 7.76956, 12.72885, 8.44489, 6.66699, 12.21538, 5.76406, 7.20596, 11.87001, 10.65074, 5.60556, 9.35868, 10.33367, 5.91146, 10.06219, 6.27051, 4.51417, 8.54678, 8.33067, 8.28067, 12.33124, 9.68264, 6.6827, 10.77052, 5.38579, 4.99248, 8.09675, 9.76449, 6.79207, 9.35868, 11.00956, 5.91146, 8.65518, 6.27051, 7.62594, 10.52619, 11.15922, 8.12733, 12.72812, 5.87392, 8.59011, 12.73198, 7.30884, 5.30423, 7.91716, 7.2458, 7.44642, 10.16549, 4.26929, 9.61773, 11.93623, 9.80191, 5.85267, 6.75067, 9.82687, 8.95604, 10.09961, 11.28839, 9.9272, 12.35367, 7.41659, 9.30245, 11.97051, 5.05434, 7.62594, 8.19117, 11.15922, 6.6827, 7.94685, 5.38579, 5.70363, 6.48202, 7.08788, 8.95243, 10.61792, 4.29018, 10.01449, 10.79902, 10.6428, 7.44642, 8.55188, 4.26929, 10.44258, 11.94243, 8.64528, 7.20596, 6.84736, 10.65074, 6.26457, 5.97194, 8.44844, 8.95604, 8.61776, 11.28839, 10.50869, 11.89387, 6.08404, 6.66699, 6.50199, 5.76406, 8.95243, 8.09945, 4.29018, 11.34362, 10.79495, 8.74005, 9.64792, 9.35868, 4.73459, 7.76956, 5.98852, 8.44489, 11.04656, 10.08342, 9.94728, 8.28067, 6.38613, 9.68264, 10.01449, 7.91835, 10.6428, 11.09884, 10.53555, 6.3097, 8.12733, 5.98925, 5.87392, 9.30245, 6.74685, 5.05434, 11.59712, 10.09411, 7.53576, 11.04656, 8.63395, 9.94728, 9.61773, 6.78114, 9.80191, 10.70858, 9.35868, 5.57258, 8.59011, 5.98539, 7.30884, 11.09884, 8.18182, 6.3097, 11.34362, 7.92242, 8.74005, 9.9272, 6.36369, 7.41659, 10.44258, 6.77494, 8.64528, 10.50869, 6.82349, 6.08404, 11.59712, 8.62325, 7.53576]]}, "stress": {"__ndarray__": [[6], "float64", [0.0007284465300818351, 0.0003020703171653721, 0.0012139860080025455, -0.0, -0.0006024179778120004, -0.0]]}, "unique_id": "9b5bf1d2aa503917b5dc63a367fecb62", "user": "mse-gucc"}, "16": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [13.046913155, -2.139316298, -3.103508543, -2.131041752, 10.930525756, -0.882301789, -3.091538704, -0.880897106, 11.471001437]]}, "ctime": 20.60262160171364, "energy": -552.04106175, "forces": {"__ndarray__": [[84, 3], "float64", [-0.175519, 5.052975, 3.539099, -4.151298, 0.207826, -1.494819, -1.068853, 0.888394, 1.450049, -2.391205, 1.7261, -1.737101, 0.007499, 4.944492, 1.65439, -2.288856, 2.211552, -2.895179, -1.837297, 1.105142, 2.099889, -3.124828, -2.630489, 0.700607, 0.619565, 2.072067, 5.752165, 0.352784, 2.632942, -1.177758, 0.403944, 1.827063, -0.765473, 1.293642, 0.561056, 5.46183, -1.293642, -0.561056, -5.46183, -0.403944, -1.827063, 0.765473, -0.619565, -2.072067, -5.752165, -0.352784, -2.632942, 1.177758, 3.124828, 2.630489, -0.700607, 2.288856, -2.211552, 2.895179, 1.837297, -1.105142, -2.099889, 1.068853, -0.888394, -1.450049, -0.007499, -4.944492, -1.65439, 2.391205, -1.7261, 1.737101, 0.175519, -5.052975, -3.539099, 4.151298, -0.207826, 1.494819, 4.84261, 3.251182, -0.344494, -3.931631, -3.616414, -11.836176, -0.165735, 3.192569, 11.834992, -5.296607, 1.623897, -12.485681, 6.392624, 5.98789, 11.390422, -4.332341, -0.933866, 1.451899, -0.143552, 3.487219, -0.474121, -1.266971, 5.453901, -0.949525, -0.562551, 2.09884, 1.264707, -3.239225, 9.1202, 5.551833, 0.330331, -2.214968, -5.45619, -3.343967, -0.87213, -1.150948, 4.243593, -0.157558, 2.365883, -2.62311, -5.536588, -1.782605, -2.738801, -10.685118, -5.104772, 6.879824, 0.657302, 2.411831, -1.202967, -6.171614, -2.844977, 0.11975, -0.016372, 2.736846, -1.060605, 2.365029, -7.428579, 4.057924, 1.291346, 6.355753, 0.88293, -5.901441, -6.628711, 0.932255, 0.86356, -3.503115, 2.135762, 1.34533, 1.14642, -5.954684, 1.816581, 2.040921, 4.422431, 2.197823, -0.555704, -1.701882, 6.0131, 5.600628, 0.886575, 12.873915, -1.712617, 5.444901, 9.992036, 4.987894, -1.464526, -1.493389, -1.548715, -2.515518, -0.561868, -7.390601, -5.444901, -9.992036, -4.987894, 1.464526, 1.493389, 1.548715, -4.422431, -2.197823, 0.555704, 2.515518, 0.561868, 7.390601, -0.886575, -12.873915, 1.712617, 1.701882, -6.0131, -5.600628, -0.932255, -0.86356, 3.503115, 5.954684, -1.816581, -2.040921, -2.135762, -1.34533, -1.14642, -0.11975, 0.016372, -2.736846, -0.88293, 5.901441, 6.628711, -6.879824, -0.657302, -2.411831, -4.057924, -1.291346, -6.355753, 1.202967, 6.171614, 2.844977, 1.060605, -2.365029, 7.428579, 2.62311, 5.536588, 1.782605, 2.738801, 10.685118, 5.104772, -4.243593, 0.157558, -2.365883, 0.562551, -2.09884, -1.264707, 3.343967, 0.87213, 1.150948, -0.330331, 2.214968, 5.45619, 1.266971, -5.453901, 0.949525, 3.239225, -9.1202, -5.551833, 0.143552, -3.487219, 0.474121, 0.165735, -3.192569, -11.834992, 4.332341, 0.933866, -1.451899, -6.392624, -5.98789, -11.390422, 5.296607, -1.623897, 12.485681, -4.84261, -3.251182, 0.344494, 3.931631, 3.616414, 11.836176]]}, "free_energy": -552.17009358, "key_value_pairs": {"perms_num": 2}, "mtime": 25.59097705671294, "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", [1.4317, 7.27156, 5.91062, -0.53127, 5.37721, 4.41483, -0.09579, 6.09514, 6.04402, 0.80284, 7.51522, 2.73953, 1.80064, 8.17508, 4.04932, 2.02062, 7.39481, 1.04095, 0.37246, 4.35987, 7.27645, 0.08867, 2.97953, 6.21876, 2.11182, 4.55836, 7.96705, 4.03478, 7.85635, 0.8323, 5.60489, 6.57528, -0.0509, 3.14464, 2.73896, 8.20435, 4.67969, 5.17135, -0.71916, 2.21944, 1.33504, 7.53609, 5.71252, 3.35195, -0.48186, 3.78956, 0.05396, 6.65289, 7.73567, 4.93078, 1.26643, 5.80371, 0.51551, 6.44424, 7.45187, 3.55044, 0.20874, 7.92012, 1.81518, 1.44117, 6.02369, -0.26477, 3.43587, 7.02149, 0.39509, 4.74567, 6.39263, 0.63875, 1.57457, 8.3556, 2.53311, 3.07036, 1.70692, 6.55153, 5.31201, 0.46195, 5.19232, 4.49404, 0.75531, 5.63128, 5.62933, 1.58404, 6.86715, 2.94073, 2.10151, 7.2274, 3.98702, 1.12766, 5.67932, 3.29145, 3.50766, 7.03232, 3.71965, 2.51032, 6.76973, 1.65726, 2.95648, 5.99231, 5.58034, 1.08537, 4.41986, 6.53001, 1.51242, 5.00124, 2.3128, 0.73146, 3.86366, 4.64933, 3.91371, 6.44577, 4.79105, 2.45811, 5.50017, 1.41052, 0.97811, 3.34649, 5.873, 2.28643, 4.21288, 7.07066, 1.44212, 3.75294, 2.47034, 3.20196, 4.99714, 6.35703, 3.94113, 7.00652, 1.41292, 4.2987, 6.99303, 2.64243, 1.0928, 3.22366, 3.67528, 3.37237, 4.72997, 0.85944, 5.1391, 5.92759, 4.77691, 1.95226, 2.27809, 5.85052, 4.40312, 4.46041, 6.36881, 5.50434, 6.26496, 2.61783, 5.05252, 6.06036, 0.71612, 3.13676, 2.9424, 7.23759, 2.41876, 3.01362, 1.89471, 1.87014, 2.08829, 3.78595, 4.68757, 4.96791, 0.2476, 5.40557, 4.89669, 5.59048, 3.42121, 3.44991, 1.11638, 5.95419, 5.82202, 3.69924, 2.77181, 1.84996, 6.76907, 2.32, 1.64535, 4.86737, 4.45196, 3.18034, 6.62575, 5.87208, 5.63222, 1.63467, 2.68523, 1.98272, 2.70828, 4.62237, 2.91318, 1.12816, 6.73154, 4.68665, 3.80991, 5.5379, 3.69744, 0.41454, 3.52564, 0.91728, 4.84276, 6.38222, 4.15737, 5.01485, 3.8832, 0.9038, 6.07227, 5.36622, 2.41014, 6.07467, 6.84622, 4.56382, 1.61219, 3.91062, 1.46454, 2.69414, 4.86786, 1.91801, 1.90485, 7.09287, 4.04665, 2.83586, 6.31191, 2.90907, 5.17239, 5.31401, 1.14058, 5.82793, 6.73896, 3.49046, 0.95518, 4.31667, 0.87799, 3.76554, 7.06902, 2.27903, 1.85586, 6.69668, 2.23099, 4.19374, 5.72282, 0.68291, 3.49817, 6.2403, 1.04316, 4.54446, 6.11741, 1.35878, 2.17318, 7.36238, 2.71799, 2.99115]]}, "stress": {"__ndarray__": [[6], "float64", [-0.1503271217874458, -0.25466551858450387, -0.26639358261693097, -0.03315452822765345, -0.058559604966119345, -0.01686104368849869]]}, "unique_id": "45f84daec949275275996f2295363af7", "user": "mse-gucc"}, "17": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [18.795965365, 0.194079275, -0.50185193, 0.193769631, 18.368365709, 0.268261142, -0.501925724, 0.268356604, 18.449715852]]}, "ctime": 20.602621633379055, "energy": -617.66986102, "forces": {"__ndarray__": [[84, 3], "float64", [-0.180034, 0.139604, 0.182401, 0.070627, 0.012642, 0.034857, -0.122204, 0.107184, 0.071596, 0.150521, -0.044409, 0.048629, -0.036751, -0.000509, 0.027742, -0.041336, -0.001051, -0.081023, 0.022936, -0.005256, -0.030522, -0.133326, 0.046231, 0.122705, 0.084749, -0.266215, 0.259035, 0.095563, 0.117217, 0.043637, 0.089794, 0.088805, -0.097301, 0.047593, -0.11091, 0.029671, -0.047593, 0.11091, -0.029671, -0.089794, -0.088805, 0.097301, -0.095563, -0.117217, -0.043637, -0.084749, 0.266215, -0.259035, 0.133326, -0.046231, -0.122705, 0.041336, 0.001051, 0.081023, -0.022936, 0.005256, 0.030522, 0.122204, -0.107184, -0.071596, 0.036751, 0.000509, -0.027742, -0.150521, 0.044409, -0.048629, 0.180034, -0.139604, -0.182401, -0.070627, -0.012642, -0.034857, -0.000433, 0.221039, 0.059258, -0.337484, -0.154892, -0.233763, 0.021384, -0.10828, 0.049509, -0.102505, 0.074662, -0.003729, 0.122369, 0.224413, -0.299103, 0.120842, 0.015204, -0.406149, -0.01667, -0.107595, 0.046308, -0.222809, 0.395476, 0.172465, 0.369161, -0.297245, 0.305396, -0.004028, -0.320949, 0.233124, -0.038925, 0.097002, 0.081757, -0.063123, 0.034547, -0.031634, -0.24855, 0.357049, -0.324857, -0.02849, -0.264076, -0.137958, -0.140629, 0.010598, 0.066907, 0.006381, 0.14847, 0.132087, 0.140529, -0.259412, -0.239396, -0.154522, -0.006396, -0.075162, 0.04713, 0.074641, 0.094486, 0.170254, 0.298614, -0.307994, 0.236001, -0.053347, -0.107633, -0.086079, 0.126873, 0.184617, 0.196917, -0.269138, 0.201371, -0.08161, -0.274281, -0.094279, 0.292331, 0.026946, 0.060248, -0.065176, 0.299487, -0.20908, -0.164351, 0.052958, -0.274201, -0.000578, -0.037528, 0.169267, -0.067159, 0.019161, 0.173403, -0.013652, 0.219738, -0.044614, 0.000578, 0.037528, -0.169267, 0.067159, -0.019161, -0.173403, -0.292331, -0.026946, -0.060248, 0.013652, -0.219738, 0.044614, 0.164351, -0.052958, 0.274201, 0.065176, -0.299487, 0.20908, 0.086079, -0.126873, -0.184617, 0.08161, 0.274281, 0.094279, -0.196917, 0.269138, -0.201371, 0.154522, 0.006396, 0.075162, -0.236001, 0.053347, 0.107633, -0.006381, -0.14847, -0.132087, -0.170254, -0.298614, 0.307994, -0.140529, 0.259412, 0.239396, -0.04713, -0.074641, -0.094486, 0.02849, 0.264076, 0.137958, 0.140629, -0.010598, -0.066907, 0.24855, -0.357049, 0.324857, -0.369161, 0.297245, -0.305396, 0.063123, -0.034547, 0.031634, 0.038925, -0.097002, -0.081757, 0.222809, -0.395476, -0.172465, 0.004028, 0.320949, -0.233124, 0.01667, 0.107595, -0.046308, -0.021384, 0.10828, -0.049509, -0.120842, -0.015204, 0.406149, -0.122369, -0.224413, 0.299103, 0.102505, -0.074662, 0.003729, 0.000433, -0.221039, -0.059258, 0.337484, 0.154892, 0.233763]]}, "free_energy": -617.85281266, "key_value_pairs": {"perms_num": 2}, "mtime": 25.590977057097295, "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", [6.78291, 12.7029, 11.89563, 4.49017, 10.51841, 9.82544, 5.27072, 11.16694, 11.76197, 5.92257, 13.10191, 8.3814, 7.11201, 13.8474, 10.05028, 7.07416, 13.05205, 6.5095, 5.9759, 9.44719, 12.91809, 5.12615, 7.87443, 11.51421, 9.05534, 13.86187, 6.60806, 9.99363, 14.22271, 8.55689, 6.31149, 6.09601, 11.48233, 10.36595, 12.59704, 5.3865, 8.12186, 6.23376, 12.82963, 12.17632, 12.73479, 6.73379, 8.49417, 4.60809, 9.65923, 9.43247, 4.96893, 11.60807, 13.36166, 10.95637, 6.70192, 11.41365, 5.77875, 11.70663, 12.51191, 9.38361, 5.29803, 13.21709, 7.66387, 6.45416, 11.3758, 4.9834, 8.16585, 12.56524, 5.72889, 9.83473, 11.7049, 6.12791, 6.3205, 13.99763, 8.31239, 8.39068, 7.16303, 11.96798, 11.17661, 5.59414, 10.33085, 9.82317, 6.1321, 10.78949, 11.20665, 6.75326, 12.38134, 8.54165, 7.4539, 12.81305, 9.86075, 6.16877, 11.00264, 8.62094, 8.95366, 12.83041, 9.75374, 7.62223, 12.37128, 7.181, 8.53401, 11.61696, 11.64117, 6.54994, 9.45347, 11.97363, 6.42591, 10.29427, 7.45455, 5.81609, 8.82831, 9.7684, 9.54752, 12.28109, 10.88132, 7.41426, 10.98808, 6.67886, 6.08637, 8.22292, 11.10776, 7.98995, 9.3173, 12.2981, 6.2787, 8.88789, 7.36931, 8.87621, 10.46642, 12.31477, 9.10638, 12.88717, 7.13382, 9.76341, 13.13404, 8.53899, 6.03465, 8.17585, 8.60097, 8.33529, 10.26558, 5.9505, 10.90672, 11.88407, 10.90495, 6.98206, 6.8796, 11.07526, 10.22589, 9.99396, 12.31048, 11.07316, 12.36393, 8.51902, 10.17949, 12.02032, 6.31195, 8.754, 8.17748, 12.26711, 7.25031, 8.14996, 6.61205, 6.86198, 6.95287, 8.56398, 9.73381, 10.65332, 5.94902, 11.2375, 10.68084, 11.60408, 8.26192, 8.83684, 5.90565, 11.62583, 11.87793, 9.65215, 8.30832, 6.81048, 11.90418, 7.41465, 6.46687, 9.69711, 10.15252, 8.56522, 12.26562, 11.50575, 11.95121, 7.14087, 7.58109, 6.94673, 7.31117, 9.6116, 8.36438, 5.90135, 12.45316, 10.65495, 9.61516, 10.49786, 9.5135, 5.91802, 8.7244, 5.69676, 9.67713, 12.20911, 9.94291, 10.84681, 9.38143, 5.94363, 11.08231, 11.07355, 7.84272, 11.53727, 12.40144, 10.60788, 7.10836, 8.94029, 6.54971, 7.33481, 9.95379, 7.21384, 6.57495, 12.67172, 10.00249, 8.44773, 12.0619, 8.53653, 10.76157, 10.86558, 6.45952, 11.03512, 11.93787, 9.37733, 6.24249, 9.53415, 6.00039, 8.46238, 12.35571, 8.04132, 7.00948, 12.31904, 7.82816, 9.59518, 11.03391, 6.01775, 8.35538, 11.73455, 6.44946, 9.67447, 11.32478, 6.86282, 7.03952, 12.89367, 8.49996, 8.39295]]}, "stress": {"__ndarray__": [[6], "float64", [-0.0004130006588596951, -0.0007696904223856715, -0.0005391415582937959, 8.974665972107537e-05, -0.00012257075621409543, -0.0001601633656792903]]}, "unique_id": "8b02a3888f76529246daf38bf579cfb7", "user": "mse-gucc"}, "18": { "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": 20.60262166019238, "energy": -616.41797853, "forces": {"__ndarray__": [[84, 3], "float64", [0.00168, 0.002699, -0.000735, 0.001083, 0.002719, 0.002642, 0.003536, 0.001079, 0.00213, 0.000679, -0.000622, -8.9e-05, 0.001007, 0.001958, 0.000393, -0.002047, 0.00031, 0.000612, 0.000648, -0.000424, 0.001246, 0.002551, -0.000299, -0.000328, -0.000185, -0.004033, -0.001246, -0.001233, -6.4e-05, -0.002525, -0.000326, 0.001494, -0.000969, 0.000691, 0.000346, -0.00213, -0.001645, -0.001902, 0.000368, -0.00059, -0.002808, -0.000867, -0.000937, -0.000266, -0.002135, 0.000461, -0.003457, 1.7e-05, -0.003248, -0.000605, 0.001667, 0.004116, 0.001462, -0.000695, 0.001832, 0.001063, -0.00106, 0.002167, -0.000684, 0.001513, -0.002304, -0.001645, 0.002136, 0.000664, -0.000206, -0.002406, -0.001257, 0.000923, 0.000638, -0.000297, 0.000638, 0.002638, -0.001537, 0.00414, 0.004453, 0.0005, -0.00143, -0.001205, 0.001521, 0.000937, 0.001283, -0.003894, -0.000575, -0.003335, 0.002579, -1e-06, 0.002101, -0.000205, -0.000724, 0.007014, -0.001315, -0.002965, 0.00084, -0.000482, 0.002142, -0.005852, 0.001158, -0.002515, -0.000611, -0.001047, 0.001771, -0.001738, -0.001264, -8.3e-05, -0.001041, 0.00176, -0.000231, 0.003229, -0.002041, 0.003429, 0.000644, 0.002709, 0.002775, -0.000565, -0.000664, 0.001811, -0.0004, -5.9e-05, 0.00504, -0.002417, -0.001304, -0.000878, 0.007267, -0.002632, 0.005034, 0.006468, -0.002005, -0.000686, -0.003436, -0.001123, -0.003506, -0.00178, -0.00094, 0.002653, -0.003578, -0.00287, 0.007902, 0.000468, 0.000167, 0.002606, -0.007929, 0.001579, -0.001659, 0.001244, 0.004089, -0.000341, -0.001377, 0.004642, -0.002669, 0.001673, -0.000383, 0.001017, 0.000278, -0.00349, -0.004512, 0.003468, 0.000903, -0.001589, -0.001242, -0.001209, -0.003537, 0.003581, -0.004474, -0.000168, -0.00199, -0.000525, -0.004572, 0.003437, -0.000946, -0.006361, -0.000514, -0.00202, 0.002129, 0.000336, -0.002219, 8.3e-05, -0.001087, -0.000391, -0.002332, -0.00056, 0.001382, -0.004849, -0.004569, -0.002828, 0.002078, -0.001389, 0.000202, 0.003535, -0.000736, 0.004349, -0.002288, 0.004428, 0.002604, -0.003589, -0.003322, 0.006334, -0.002505, 0.001465, -0.001403, 0.001117, -0.001697, -0.000384, 0.003712, 0.001535, -0.00026, 0.002335, 0.000899, -0.002546, 0.001701, 0.000958, 0.003321, -0.00153, 0.001149, -0.002896, -0.002412, -0.000895, 0.0003, 0.003776, -0.005982, -0.003286, -0.000837, -0.000547, 0.002237, 0.002663, 0.000112, 0.001014, -0.001125, -0.001491, -0.00453, 0.001751, -0.002633, -0.00265, -0.00461, -0.00311, -0.001221, -0.000753, 0.0015, 0.005792, 0.001681, 0.003944, -0.00235, -0.00232, -0.003731, 0.003394, 0.001634, 0.003021, 0.002209, -0.000264, 0.003074, 0.001602, 0.001287, 7.7e-05]]}, "free_energy": -616.64182646, "key_value_pairs": {"perms_num": 1}, "mtime": 25.59097705759486, "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", [7.31965, 13.27902, 12.69667, 5.2211, 10.89342, 10.6249, 5.90453, 11.66598, 12.55546, 6.53021, 13.54293, 9.17952, 7.70345, 14.3943, 10.82129, 7.7086, 13.56153, 7.30331, 6.63015, 9.9841, 13.78882, 5.89442, 8.36148, 12.42086, 9.6795, 14.41073, 7.44383, 10.62647, 14.82211, 9.37433, 7.33674, 6.72005, 12.74966, 11.05424, 13.1993, 6.21044, 7.42657, 5.69601, 10.75258, 12.82561, 13.39931, 7.57769, 9.51442, 5.00442, 10.94341, 10.4154, 5.93437, 12.70891, 13.94225, 11.52058, 7.25019, 14.88803, 11.11812, 9.24695, 10.44904, 5.10001, 9.00974, 13.73928, 8.34888, 7.29077, 14.52291, 8.06062, 10.99041, 12.55242, 5.7917, 8.98495, 13.21504, 6.27275, 11.01634, 14.90101, 8.9191, 9.0568, 7.7849, 12.54957, 12.0127, 6.32787, 10.76642, 10.65152, 6.80379, 11.29974, 12.04433, 7.39302, 12.87214, 9.34766, 8.07495, 13.36655, 10.65285, 6.88641, 11.45457, 9.4381, 9.57951, 13.41069, 10.56196, 8.25935, 12.89467, 7.98774, 9.17232, 12.2671, 12.52092, 7.25817, 9.99786, 12.87991, 7.18845, 10.74549, 8.2997, 6.62817, 9.27786, 10.657, 10.15988, 12.90315, 11.70031, 8.09871, 11.48732, 7.47911, 6.86274, 8.71299, 12.01656, 8.68772, 9.9925, 13.27536, 7.14619, 9.31168, 8.26547, 9.52956, 11.12711, 13.22432, 9.75037, 13.44237, 7.95515, 10.406, 13.73012, 9.34805, 6.93442, 8.59296, 9.51633, 9.07197, 10.79485, 6.77526, 11.53672, 12.50052, 11.73445, 7.82077, 7.42318, 12.04553, 10.93152, 10.677, 13.21469, 11.72828, 12.98427, 9.34247, 10.84758, 12.60726, 7.12013, 9.54392, 8.84784, 13.17336, 8.09077, 8.61227, 7.53265, 7.69421, 7.37777, 9.48858, 10.41131, 11.24565, 6.72546, 11.9101, 11.38646, 12.46761, 9.06775, 9.32305, 6.78514, 12.2842, 12.47964, 10.48319, 9.2057, 7.69386, 12.52711, 8.05988, 6.59971, 10.69749, 10.93157, 9.29217, 13.20239, 12.19263, 12.58689, 7.98263, 8.46824, 7.41744, 8.30593, 10.38513, 8.89511, 6.79734, 13.20632, 11.3831, 10.51147, 11.23624, 10.07812, 6.82655, 9.58464, 6.07544, 10.7153, 12.93039, 10.65882, 11.69461, 10.24941, 6.7459, 11.96372, 11.89088, 8.58637, 12.40273, 13.12355, 11.27716, 7.95385, 9.78113, 6.97278, 8.28044, 10.76066, 7.76502, 7.59786, 13.83307, 10.7949, 9.30264, 12.94742, 9.27314, 11.72022, 11.57063, 7.42552, 11.73961, 12.43902, 10.04337, 7.47248, 10.41711, 6.14428, 9.36356, 13.01851, 8.75741, 8.03578, 13.53914, 8.41314, 10.63747, 11.94745, 6.64967, 9.33229, 12.58595, 7.11318, 10.66896, 11.96389, 7.71094, 8.26061, 13.86061, 9.18293, 9.28502]]}, "stress": {"__ndarray__": [[6], "float64", [9.694311974321878e-05, 9.919630453766263e-05, 9.159414642233681e-05, -2.618937229220615e-05, -1.1964972994318206e-05, 7.271358131653995e-06]]}, "unique_id": "d910b5b0081c66e174cd4761e7597a8a", "user": "mse-gucc"}, "19": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [11.954564001, -1.161283062, -4.229977571, -1.159769437, 10.639147763, -0.788573603, -4.229393178, -0.789917928, 13.042519031]]}, "ctime": 20.602621692033345, "energy": -554.81321068, "forces": {"__ndarray__": [[84, 3], "float64", [0.348367, 2.886875, 1.754986, -3.745974, 0.76952, -1.480897, -1.474945, 0.669767, 0.437055, -3.57872, 2.924812, -1.777771, -0.623222, 4.715073, 1.531726, -3.003372, 3.355481, -3.279694, -1.900066, -0.17313, 0.081617, 0.723349, 0.606825, 3.000968, 0.120568, 3.893513, -1.705883, 1.774878, 4.366332, 1.390514, 1.312193, 2.281311, -0.562381, 1.247655, -0.06299, 2.398232, -1.247655, 0.06299, -2.398232, -1.312193, -2.281311, 0.562381, -0.723349, -0.606825, -3.000968, -1.774878, -4.366332, -1.390514, -0.120568, -3.893513, 1.705883, 3.003372, -3.355481, 3.279694, 1.900066, 0.17313, -0.081617, 1.474945, -0.669767, -0.437055, 0.623222, -4.715073, -1.531726, 3.57872, -2.924812, 1.777771, -0.348367, -2.886875, -1.754986, 3.745974, -0.76952, 1.480897, 2.423548, 6.012583, 0.172807, -1.813447, -0.359032, -5.931639, -3.75002, -1.343796, 5.110547, -1.090462, 4.407232, -6.980078, 0.437125, 4.052873, 7.297362, -4.81625, -1.908027, 4.055477, 2.23577, 3.356774, -2.53217, -2.47335, 5.981839, 2.307162, 2.231862, 2.99304, 0.801504, -8.634161, 3.610052, 1.633516, -0.028637, 0.281308, -4.167071, -5.431349, 2.192606, -7.773903, 4.006423, -0.848702, 2.178163, -1.610885, -4.436527, -3.575281, -0.473254, -5.987917, 2.921616, 6.082594, -0.60634, 8.085476, -2.899768, -8.173931, -2.904329, 2.045314, 1.669895, 3.074397, 1.498777, 2.002629, -5.515531, 1.346141, 0.205737, 5.989086, -0.669848, -3.277126, -8.109697, -2.327583, 2.943314, -2.965642, 2.406708, 1.134361, 1.004138, -4.467078, 1.499983, 0.392624, 4.906881, 4.673954, -0.269275, 0.910525, 3.705587, 6.837499, 0.130983, 10.080905, 1.119402, 3.236023, 5.230571, 8.699952, -3.421087, -1.889986, -1.148656, -2.143479, -0.082244, -5.128896, -3.236023, -5.230571, -8.699952, 3.421087, 1.889986, 1.148656, -4.906881, -4.673954, 0.269275, 2.143479, 0.082244, 5.128896, -0.130983, -10.080905, -1.119402, -0.910525, -3.705587, -6.837499, 2.327583, -2.943314, 2.965642, 4.467078, -1.499983, -0.392624, -2.406708, -1.134361, -1.004138, -2.045314, -1.669895, -3.074397, 0.669848, 3.277126, 8.109697, -6.082594, 0.60634, -8.085476, -1.346141, -0.205737, -5.989086, 2.899768, 8.173931, 2.904329, -1.498777, -2.002629, 5.515531, 1.610885, 4.436527, 3.575281, 0.473254, 5.987917, -2.921616, -4.006423, 0.848702, -2.178163, -2.231862, -2.99304, -0.801504, 5.431349, -2.192606, 7.773903, 0.028637, -0.281308, 4.167071, 2.47335, -5.981839, -2.307162, 8.634161, -3.610052, -1.633516, -2.23577, -3.356774, 2.53217, 3.75002, 1.343796, -5.110547, 4.81625, 1.908027, -4.055477, -0.437125, -4.052873, -7.297362, 1.090462, -4.407232, 6.980078, -2.423548, -6.012583, -0.172807, 1.813447, 0.359032, 5.931639]]}, "free_energy": -554.94820518, "key_value_pairs": {"perms_num": 2}, "mtime": 25.59097705858769, "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", [0.89578, 7.5743, 6.65883, -0.89515, 6.03011, 4.73385, -0.54098, 6.30735, 6.65727, 0.58513, 7.9328, 3.38728, 1.59166, 8.56375, 4.80146, 1.71972, 7.88733, 1.67725, -0.30792, 4.41325, 7.43727, 1.22638, 4.44252, 8.49069, 3.65044, 8.3685, 1.56494, 4.27748, 8.58616, 3.31783, 5.17872, 7.34793, 0.73055, 2.14823, 2.59993, 8.48895, 4.41717, 6.08801, -0.46498, 1.38668, 1.34002, 7.29342, 5.33902, 4.24542, -0.46672, 2.28792, 0.10178, 4.70614, 2.91496, 0.31944, 6.45903, 4.84568, 0.80061, 6.34671, 6.87332, 4.27469, 0.58669, 7.10638, 2.3806, 1.3667, 4.97374, 0.1242, 3.22251, 5.98027, 0.75515, 4.63669, 5.66962, 1.11365, 1.36513, 7.46055, 2.65783, 3.29011, 1.24629, 6.86834, 5.99309, 0.03699, 5.63168, 4.8332, 0.29297, 5.93584, 6.12581, 1.34744, 7.29385, 3.529, 1.76187, 7.58297, 4.7105, 0.85246, 6.11751, 3.7064, 3.09353, 7.37445, 4.55703, 2.20455, 7.25404, 2.25371, 2.38249, 6.21331, 6.33589, 0.539, 4.59473, 6.80968, 1.11962, 5.54284, 2.62604, 0.20513, 4.26211, 4.84023, 3.4138, 6.74801, 5.6111, 2.11143, 6.05028, 1.84754, 0.69216, 3.74826, 5.82699, 1.56061, 4.27437, 7.52142, 0.90517, 4.33487, 2.5943, 2.50351, 5.12385, 6.99515, 3.5279, 7.52118, 2.0889, 3.96029, 7.63929, 3.35401, 0.50139, 3.68233, 3.75348, 2.98388, 5.43042, 1.05473, 4.6162, 6.19566, 5.53166, 1.33066, 2.60077, 5.79588, 3.66551, 4.51985, 6.87577, 5.01862, 6.73614, 3.26915, 4.58272, 6.68423, 1.27662, 2.30269, 2.96056, 7.51315, 1.87924, 3.67216, 1.88765, 1.17597, 2.51007, 3.66864, 4.26271, 5.72739, 0.51082, 4.68616, 5.01579, 6.13632, 2.89989, 4.1681, 1.14819, 5.38943, 6.17788, 4.35532, 1.98268, 2.00371, 6.74735, 1.54678, 1.95181, 4.75482, 3.58152, 3.25753, 6.96924, 5.23474, 6.08717, 2.22808, 1.94921, 2.49228, 2.49231, 4.06189, 3.56409, 1.02882, 6.06401, 5.00561, 4.27048, 5.00479, 4.41358, 0.50255, 2.60511, 1.04866, 4.66996, 5.66023, 4.35308, 5.42966, 3.0375, 1.16677, 5.93507, 4.45397, 2.63767, 6.17643, 5.87324, 4.93969, 2.19698, 3.15161, 1.93994, 2.41287, 4.18291, 2.47464, 1.68807, 6.36027, 4.42584, 3.18374, 5.44578, 3.1451, 5.39792, 4.36086, 1.4339, 5.77026, 6.0264, 4.09321, 1.21429, 3.47188, 1.3135, 3.46694, 6.27243, 2.7521, 1.89816, 5.71294, 2.57044, 4.31757, 4.80353, 1.10497, 3.31347, 5.21796, 1.3941, 4.49497, 5.31912, 1.81961, 2.03088, 6.52841, 3.05626, 3.19076]]}, "stress": {"__ndarray__": [[6], "float64", [-0.18641675713060063, -0.27880577222313696, -0.2251389486758887, -0.021466553408341936, -0.07184667314800952, 0.0030188619264615853]]}, "unique_id": "ea96102960e0c90f95e6e9bd2b50382f", "user": "mse-gucc"}, "20": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [17.285108035, -0.8735138, -1.61350658, -0.864896175, 15.423503951, -0.9815935, -1.606620479, -0.981176261, 16.183181602]]}, "ctime": 20.60262172518235, "energy": -620.06395513, "forces": {"__ndarray__": [[84, 3], "float64", [-0.001373, 0.16357, -0.1718, 0.024272, 0.254205, -0.077682, 0.120564, -0.020983, -0.009861, 0.01618, -0.11407, 0.031082, -0.21916, -0.029292, 0.071431, -0.136445, 0.054912, 0.113839, -0.097375, -0.063439, 0.075188, 0.051073, 0.009798, 0.158919, 0.047122, -0.075095, -0.155243, 0.022572, 0.285615, 0.213677, -0.11681, 0.09493, 0.038609, -0.114377, 0.010997, 0.060924, 0.114377, -0.010997, -0.060924, 0.11681, -0.09493, -0.038609, -0.022572, -0.285615, -0.213677, -0.051073, -0.009798, -0.158919, -0.047122, 0.075095, 0.155243, 0.136445, -0.054912, -0.113839, 0.097375, 0.063439, -0.075188, -0.120564, 0.020983, 0.009861, 0.21916, 0.029292, -0.071431, -0.01618, 0.11407, -0.031082, 0.001373, -0.16357, 0.1718, -0.024272, -0.254205, 0.077682, 0.123849, 0.159201, 0.127121, 0.182998, -0.072197, -0.328364, 0.264968, -0.037594, 0.015105, -0.109352, -0.03746, -0.036387, -0.063081, 0.074449, -0.026454, 0.192894, 0.089781, 0.047004, 0.031881, 0.052644, -0.124874, 0.020277, 0.051271, 0.03638, 0.026598, 0.102185, -0.010196, 0.084312, 0.087038, 0.114425, -0.40844, -0.280481, -0.243941, -0.169375, -0.180708, 0.181989, -0.1485, 0.134336, 0.034535, -0.031289, -0.068719, 0.0369, -0.078088, -0.355863, -0.097952, -0.116881, 0.067497, -0.006684, -0.121023, -0.090364, -0.091025, -0.256274, -0.002095, 0.081349, 0.100965, 0.016888, -0.084261, 0.013621, -0.123252, 0.116296, -0.102847, 0.005362, 0.029753, 0.066459, -0.179423, 0.236414, 0.136109, -0.247904, 0.044898, 0.038316, 0.151343, 0.139031, 0.305555, 0.04495, 0.029381, -0.116255, 0.11058, 0.187716, -0.064014, 0.165927, 0.022903, -0.241928, 0.028816, -0.083796, 0.170561, 0.07377, -0.117927, -0.180146, 0.156998, 0.131736, 0.241928, -0.028816, 0.083796, -0.170561, -0.07377, 0.117927, -0.305555, -0.04495, -0.029381, 0.180146, -0.156998, -0.131736, 0.064014, -0.165927, -0.022903, 0.116255, -0.11058, -0.187716, -0.066459, 0.179423, -0.236414, -0.038316, -0.151343, -0.139031, -0.136109, 0.247904, -0.044898, 0.256274, 0.002095, -0.081349, 0.102847, -0.005362, -0.029753, 0.116881, -0.067497, 0.006684, -0.013621, 0.123252, -0.116296, 0.121023, 0.090364, 0.091025, -0.100965, -0.016888, 0.084261, 0.031289, 0.068719, -0.0369, 0.078088, 0.355863, 0.097952, 0.1485, -0.134336, -0.034535, -0.026598, -0.102185, 0.010196, 0.169375, 0.180708, -0.181989, 0.40844, 0.280481, 0.243941, -0.020277, -0.051271, -0.03638, -0.084312, -0.087038, -0.114425, -0.031881, -0.052644, 0.124874, -0.264968, 0.037594, -0.015105, -0.192894, -0.089781, -0.047004, 0.063081, -0.074449, 0.026454, 0.109352, 0.03746, 0.036387, -0.123849, -0.159201, -0.127121, -0.182998, 0.072197, 0.328364]]}, "free_energy": -620.24670856, "key_value_pairs": {"perms_num": 2}, "mtime": 25.59097705953091, "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", [4.82508, 10.09263, 9.5095, 2.62681, 7.84658, 7.2452, 3.27464, 8.60291, 9.25496, 4.17069, 10.56044, 5.87596, 5.33993, 11.28504, 7.63029, 5.45182, 10.48214, 3.99322, 3.74112, 6.64819, 10.20096, 5.54958, 6.98417, 11.44302, 7.45357, 11.26497, 4.48068, 6.0814, 7.81047, 2.15676, 9.02391, 10.04716, 3.35386, 6.62295, 5.02375, 11.53919, 8.19064, 8.54507, 2.04889, 5.78968, 3.52166, 10.23422, 8.73219, 5.75835, 11.43132, 9.26401, 6.58465, 2.14506, 7.36002, 2.30385, 9.1074, 9.36177, 3.08668, 9.59486, 11.07247, 6.92063, 3.38712, 11.53895, 4.9659, 4.33313, 9.47366, 2.28377, 5.9578, 10.6429, 3.00838, 7.71212, 9.98851, 3.47618, 4.07859, 12.18678, 5.72224, 6.34288, 5.22942, 9.37744, 8.77277, 3.73305, 7.76438, 7.31211, 4.17465, 8.22046, 8.7508, 4.97857, 9.82412, 6.07191, 5.61379, 10.23582, 7.44364, 4.39693, 8.44432, 6.13154, 7.11529, 10.17614, 7.38965, 5.89606, 9.79483, 4.74033, 6.58215, 8.94709, 9.2845, 4.58636, 6.85204, 9.52918, 4.79065, 7.71366, 4.99685, 4.08778, 6.29591, 7.24748, 7.62564, 9.60926, 8.5968, 5.72721, 8.41067, 4.22206, 4.62186, 5.82975, 8.45254, 5.88643, 6.77048, 10.41927, 4.56281, 6.31263, 4.8477, 6.88744, 7.79804, 10.00104, 7.39388, 10.22395, 4.8365, 7.8902, 10.18638, 6.25649, 4.28696, 5.60123, 6.05605, 6.54985, 7.72002, 3.16698, 8.95008, 9.188, 8.69866, 5.35892, 4.64887, 8.49165, 8.19815, 7.32684, 10.08169, 9.19756, 9.60133, 6.30452, 8.49161, 9.34249, 4.01541, 6.75659, 5.40047, 10.51951, 5.56744, 5.57367, 4.14605, 5.06569, 4.39668, 6.0716, 8.057, 8.16834, 3.06857, 9.24616, 7.99515, 9.44204, 6.61544, 6.24198, 3.50639, 9.7479, 9.17213, 7.51648, 6.32198, 4.22632, 9.57267, 5.61603, 3.96748, 7.28356, 8.26374, 5.84879, 10.4211, 9.45468, 8.91995, 5.09643, 5.86351, 4.38081, 4.88942, 7.92615, 5.77077, 3.58704, 10.52664, 7.96758, 7.53203, 8.92716, 6.79833, 3.16881, 6.9234, 3.38243, 7.33159, 10.25078, 7.25619, 8.74038, 7.41971, 3.34486, 8.75159, 9.08638, 5.15814, 9.36603, 10.19173, 7.73907, 5.13555, 7.18795, 3.95956, 4.99128, 8.23144, 4.62173, 4.30359, 10.72581, 7.27291, 6.3406, 10.02294, 5.85515, 8.59123, 8.91753, 3.77399, 8.84775, 10.22724, 6.71677, 4.05891, 7.6983, 3.39267, 6.19843, 10.63894, 5.34836, 4.83729, 10.41667, 5.1245, 7.45654, 9.1998, 3.33299, 6.14444, 9.83502, 3.7447, 7.51617, 9.58417, 4.19137, 4.81531, 11.08054, 5.80444, 6.27597]]}, "stress": {"__ndarray__": [[6], "float64", [-0.00021022651037799992, -0.0003711575816797738, 0.00022412635120134194, -9.425927081908895e-05, -0.00029185296672630117, -2.1988836650486718e-05]]}, "unique_id": "a9698b3458847bdc803e3f6209c6d7be", "user": "mse-gucc"}, "21": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [16.501962681, -0.108026882, -0.654998013, -0.108954952, 17.512767706, -0.098507514, -0.656852177, -0.097372991, 16.703423077]]}, "ctime": 20.602621753947375, "energy": -619.12768741, "forces": {"__ndarray__": [[84, 3], "float64", [-0.010381, 0.007317, -0.009643, -0.066574, -0.01145, -0.015066, -0.034128, 0.063091, 0.118067, -0.102332, 0.018915, -0.105269, -0.087594, 0.124487, 0.037814, -0.053077, 0.05895, -0.047467, -0.150844, -0.023192, 0.000649, -0.096653, -0.055788, 0.104962, -0.05583, 0.013073, -0.057747, 0.016885, 0.130414, 0.00595, -0.073939, -0.030629, 0.022129, 0.046081, 0.087285, 0.044118, -0.011595, -0.018925, 0.144355, 0.077059, 0.009038, -0.05236, -0.097591, -0.104432, -0.061476, -0.038142, -0.065782, 0.050223, 0.059229, 0.05407, -0.036858, -0.005896, -0.03857, -0.038212, -0.023875, -0.026285, 0.015404, 0.067643, -0.032387, -0.091566, -0.041559, -0.006423, -0.031101, 0.021956, -0.15445, -0.080991, 0.168538, -0.121906, 0.102456, 0.14371, 0.022285, 0.024562, 0.015026, -0.142051, 0.098951, -0.035487, -0.043428, 0.004651, -0.001982, 0.056642, -0.177683, 0.081994, 0.105437, 0.011979, 0.04719, -0.092022, 0.099199, -0.072584, -0.048712, -0.03008, -0.132836, 0.166854, -0.132078, -0.003482, -0.138162, -0.051286, 0.108658, -0.16386, 0.135024, -0.015259, -0.115261, 0.121249, 0.100899, 0.023774, -0.161267, 0.063705, 0.039767, 0.0138, 0.340951, -0.08631, 0.105362, -0.118048, -0.016339, 0.134807, 0.054613, 0.148198, -0.160495, 0.128878, 0.121759, 0.135744, 0.124081, 0.053648, -0.240467, 0.027325, 0.057655, -0.064379, 0.062712, -0.01066, 0.068733, 0.044307, -0.022675, 0.044125, 0.088702, -0.221554, 0.061349, 0.151169, -0.130385, -0.009004, -0.388305, -0.110732, 0.648851, 0.143059, -0.065769, -0.123293, -0.213935, -0.116799, -0.055176, 0.090324, -0.250882, 0.104214, -0.109058, -0.407494, -0.258386, -0.102624, -0.125548, -0.019435, 0.085462, 0.057193, 0.044909, 0.001518, -0.042129, 0.027543, -0.03542, 0.27629, 0.006488, -0.072806, 0.096607, -0.153766, -0.166832, 0.125713, 0.146106, 0.045695, 0.270211, -0.599952, 0.141017, 0.161213, -0.04402, -0.080218, 0.092889, -0.0716, 0.177952, 0.188973, -0.021333, -0.056898, 0.152045, 0.127099, 0.077701, 0.085608, -0.108743, -0.317671, -0.535877, 0.104174, 0.198726, -0.289925, 0.14294, 0.353447, 0.387384, 0.03288, 0.113615, 0.093073, 0.025611, 0.006205, 0.05801, -0.158469, -0.075114, 0.053013, -0.017953, 0.036783, 0.063, 0.039476, -0.068214, -0.161609, 0.001667, -0.184195, -0.049585, 0.099738, -0.07575, 0.23796, -0.183505, 0.055519, 0.135447, 0.041286, -0.093937, -0.065004, 0.014399, 0.076255, -0.021814, 0.114946, -0.114443, -0.050706, 0.00809, -0.043593, 0.101105, -0.04213, -0.033805, 0.01962, -0.100154, 0.002059, 0.095261, 0.123, -0.050363, 0.111403, -0.053374, 0.053353, 0.090276, 0.022646, 0.029791, -0.151174, 0.044076, -0.116926, 0.051731, 0.039985]]}, "free_energy": -619.13011453, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977060698073, "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", [5.34473, 12.0237, 10.66977, 3.10548, 9.9308, 8.75806, 4.04655, 10.29074, 10.7391, 4.49498, 12.2825, 7.2384, 5.76502, 13.11818, 8.77193, 5.64493, 12.2572, 5.32354, 3.03251, 7.69725, 8.79419, 3.95339, 7.29677, 10.78496, 7.72566, 12.84552, 5.25163, 8.41737, 13.55601, 7.24725, 5.03217, 5.38868, 10.52393, 10.52389, 12.81573, 7.16927, 6.8538, 5.57346, 11.78281, 10.54683, 11.82623, 5.17938, 7.05951, 3.7972, 8.90957, 8.36353, 4.44643, 10.59655, 11.92682, 10.11736, 5.43841, 11.07236, 8.52582, 4.13495, 8.15694, 3.74635, 7.03836, 11.60326, 6.69608, 5.31362, 12.33024, 6.58132, 8.8502, 10.29024, 4.39597, 6.94451, 10.93397, 4.84161, 8.94967, 12.66454, 7.66238, 7.00855, 5.80761, 11.30019, 9.98402, 4.15042, 9.58359, 8.71345, 4.85118, 10.01581, 10.0416, 5.33032, 11.57542, 7.36661, 6.0865, 12.07691, 8.61931, 4.76101, 10.18402, 7.48964, 7.59116, 12.08581, 8.49279, 6.15211, 11.55862, 5.99939, 7.199, 10.99566, 10.47885, 5.47762, 8.74156, 10.54697, 4.98289, 9.45944, 6.35584, 4.09316, 7.9664, 8.73633, 8.18201, 11.61264, 9.62203, 5.91753, 10.15411, 5.49346, 4.78034, 7.49285, 10.08558, 6.66418, 8.708, 11.19339, 4.91839, 8.01164, 6.35269, 7.54635, 9.8827, 11.1899, 7.69023, 11.98581, 5.94055, 8.36103, 12.45762, 7.27041, 4.66717, 7.32934, 7.52357, 6.81727, 9.43265, 4.7715, 9.56137, 11.14919, 9.61211, 5.65542, 6.17374, 10.06359, 8.91207, 9.36898, 11.16727, 9.8826, 11.92795, 7.23294, 8.64618, 10.94303, 5.41441, 7.49224, 7.5238, 11.26304, 5.88018, 7.28607, 5.54035, 5.52423, 6.15778, 7.56008, 8.23385, 9.82303, 4.76267, 9.88804, 9.98095, 10.41954, 6.8048, 7.97272, 4.78549, 10.28138, 11.14313, 8.44611, 7.01663, 6.16276, 10.87343, 6.07843, 5.68115, 8.70284, 8.81342, 7.91782, 11.19037, 10.06112, 11.12108, 5.87589, 6.25818, 6.09455, 6.29076, 8.18612, 7.53744, 4.74604, 11.04385, 9.9205, 8.38645, 9.03049, 8.61736, 4.67974, 7.33934, 4.84306, 8.71744, 10.85237, 9.20074, 9.65854, 8.09325, 5.33114, 9.99784, 9.75169, 7.16834, 10.37937, 10.96319, 9.82315, 5.88728, 7.54038, 5.62822, 6.25469, 8.54736, 6.3704, 5.5356, 11.25494, 9.23351, 7.23789, 10.81801, 7.83863, 9.66711, 9.36742, 6.04683, 9.70528, 10.4741, 8.56374, 5.05638, 8.17295, 4.80047, 7.34737, 10.86506, 7.24866, 5.91444, 11.33764, 6.95456, 8.55523, 9.70043, 5.26056, 7.28262, 10.34588, 5.70582, 8.6115, 9.74056, 6.30598, 6.18927, 11.58646, 7.75892, 7.1997]]}, "stress": {"__ndarray__": [[6], "float64", [-0.00018782573412520488, 0.00020747400485348537, -0.00034119209636640827, -0.00013946027990873554, -0.00016361492022590372, -4.2454745074257917e-05]]}, "unique_id": "4ccace2eac850104d33cc5a7d48b1474", "user": "mse-gucc"}, "22": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [19.053305116, 0.006255095, -0.132632671, 0.005777742, 19.513505402, -0.064871977, -0.1326617, -0.064494044, 19.183786603]]}, "ctime": 20.602621786127234, "energy": -618.74735284, "forces": {"__ndarray__": [[84, 3], "float64", [-0.038964, 0.05676, -0.005653, -0.056687, -0.00077, -0.00811, -0.011461, 0.032587, 0.02569, -0.002756, 0.008315, 0.001021, 0.041889, 0.060629, -0.000128, 0.025931, 0.056997, -0.015229, -0.007364, -0.025577, 0.011066, -0.019647, -0.068929, 0.054566, 0.016493, 0.134215, -0.076639, 0.011075, 0.052517, 0.023098, -0.033998, -0.008581, -0.001376, 0.045363, 0.06934, 0.014163, -0.045363, -0.06934, -0.014163, 0.033998, 0.008581, 0.001376, -0.011075, -0.052517, -0.023098, -0.016493, -0.134215, 0.076639, 0.019647, 0.068929, -0.054566, 0.007364, 0.025577, -0.011066, -0.025931, -0.056997, 0.015229, 0.011461, -0.032587, -0.02569, -0.041889, -0.060629, 0.000128, 0.002756, -0.008315, -0.001021, 0.038964, -0.05676, 0.005653, 0.056687, 0.00077, 0.00811, -0.017857, -0.170948, -0.0392, -0.025207, -0.180596, 0.088808, 0.024603, 0.103806, 0.07151, -0.035459, 0.074268, 0.096015, -0.282931, 0.019277, 0.061819, 0.029748, 0.013858, -0.010382, 0.098034, 0.014479, -0.039907, -0.038571, -0.146275, -0.078814, 0.03632, -0.015308, -0.00107, 0.075514, 0.018253, -0.055621, 0.004934, -0.180232, -0.068839, 0.015524, 0.151692, -0.073179, 0.072103, -0.03129, 0.091178, 0.195261, 0.006375, -0.055359, -0.120392, -0.05835, -0.10654, 0.036362, -0.037112, 0.074321, -0.044068, 0.133589, -0.113654, 0.194523, -0.017125, 0.056124, -0.229921, -0.051525, -0.001495, 0.127218, 0.078413, 0.003992, -0.028984, -0.062116, 0.189165, -0.131386, -0.192618, 0.062211, -0.09611, 0.157916, 0.05218, -0.202876, 0.085783, 0.08545, -0.066112, -0.147003, 0.089991, -0.114705, 0.152232, 0.068052, 0.040519, -0.139278, -0.029191, 0.017982, 0.125134, 0.095065, 0.015141, 0.009303, 0.200106, -0.058992, 0.11707, -0.232923, -0.017982, -0.125134, -0.095065, -0.015141, -0.009303, -0.200106, 0.066112, 0.147003, -0.089991, 0.058992, -0.11707, 0.232923, -0.040519, 0.139278, 0.029191, 0.114705, -0.152232, -0.068052, 0.131386, 0.192618, -0.062211, 0.202876, -0.085783, -0.08545, 0.09611, -0.157916, -0.05218, -0.194523, 0.017125, -0.056124, 0.028984, 0.062116, -0.189165, -0.036362, 0.037112, -0.074321, -0.127218, -0.078413, -0.003992, 0.044068, -0.133589, 0.113654, 0.229921, 0.051525, 0.001495, -0.195261, -0.006375, 0.055359, 0.120392, 0.05835, 0.10654, -0.072103, 0.03129, -0.091178, -0.03632, 0.015308, 0.00107, -0.015524, -0.151692, 0.073179, -0.004934, 0.180232, 0.068839, 0.038571, 0.146275, 0.078814, -0.075514, -0.018253, 0.055621, -0.098034, -0.014479, 0.039907, -0.024603, -0.103806, -0.07151, -0.029748, -0.013858, 0.010382, 0.282931, -0.019277, -0.061819, 0.035459, -0.074268, -0.096015, 0.017857, 0.170948, 0.0392, 0.025207, 0.180596, -0.088808]]}, "free_energy": -618.75595911, "key_value_pairs": {"perms_num": 2}, "mtime": 25.59097706178977, "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", [6.80905, 12.98026, 12.18352, 4.63132, 10.87846, 10.15976, 5.52508, 11.24772, 12.17487, 6.00331, 13.27354, 8.69835, 7.18207, 14.12018, 10.29778, 7.1973, 13.27879, 6.81947, 4.5924, 8.64967, 10.18372, 5.51874, 8.20551, 12.17329, 9.24434, 13.94969, 6.81841, 9.89259, 14.67289, 8.83492, 6.78659, 6.45444, 12.17734, 12.01499, 14.00276, 8.80579, 6.91143, 5.45251, 10.18049, 12.13984, 13.00083, 6.80894, 9.03383, 4.78237, 10.15136, 9.68208, 5.50557, 12.16787, 13.40768, 11.24975, 6.81299, 14.33403, 10.80559, 8.80257, 11.72912, 6.17647, 12.16681, 13.40134, 8.20755, 6.81141, 11.74435, 5.33509, 8.6885, 12.92311, 6.18173, 10.28793, 12.11737, 6.47501, 6.80276, 14.2951, 8.5768, 8.82652, 7.28993, 12.28759, 11.47856, 5.68533, 10.5553, 10.13753, 6.34573, 10.9871, 11.48809, 6.85917, 12.58951, 8.85138, 7.57219, 13.09825, 10.13799, 6.31179, 11.18463, 8.94179, 9.07123, 13.1698, 10.04899, 7.71617, 12.60444, 7.5165, 8.67947, 11.99869, 11.97546, 6.98455, 9.71605, 12.00332, 6.58635, 10.46736, 7.80454, 5.65631, 8.9282, 10.14709, 9.66943, 12.67445, 11.18061, 7.54061, 11.19322, 7.01106, 6.34136, 8.46137, 11.48837, 8.17135, 9.69355, 12.6376, 6.51545, 9.03495, 7.76184, 9.03744, 10.86694, 12.65962, 9.24389, 13.09137, 7.50231, 9.86485, 13.57047, 8.85213, 6.29346, 8.31701, 8.94782, 8.50486, 10.50088, 6.32084, 11.04859, 12.29152, 11.21952, 7.29014, 7.14977, 11.48618, 10.41521, 10.40883, 12.62957, 11.4129, 13.08438, 8.8392, 10.24306, 12.08877, 6.98554, 9.03517, 8.49755, 12.63762, 7.51643, 8.32941, 7.00122, 7.12952, 7.17106, 8.957, 9.89125, 10.95771, 6.34866, 11.40999, 11.12585, 11.98507, 8.51121, 9.04644, 6.35671, 11.7969, 12.28421, 10.02928, 8.68336, 7.3665, 12.00074, 7.51352, 6.37088, 10.14708, 10.42156, 8.95439, 12.66544, 11.63628, 12.3055, 7.5001, 7.87784, 7.16375, 7.76676, 9.88898, 8.58833, 6.32666, 12.63296, 11.13826, 10.03846, 10.75507, 9.76171, 6.34869, 9.06157, 5.8848, 10.13415, 12.41097, 10.42032, 11.22444, 9.68253, 6.36389, 11.48397, 11.38581, 8.26205, 11.97523, 12.58506, 10.99389, 7.49791, 9.25699, 6.78082, 7.80568, 10.24695, 7.45658, 7.01082, 13.27011, 10.52707, 8.83919, 12.34007, 8.98791, 11.18174, 11.21025, 6.85083, 11.46978, 11.94187, 9.73921, 6.98296, 9.85519, 6.28547, 8.93729, 12.58069, 8.46817, 7.49819, 12.61463, 8.27064, 10.04449, 11.35423, 6.35702, 8.8483, 12.06725, 6.86575, 10.1349, 11.63649, 7.16767, 7.50772, 13.24109, 8.89996, 8.84875]]}, "stress": {"__ndarray__": [[6], "float64", [-0.00023950542968751828, -9.8428598915179e-05, -0.0002872592160096511, -0.00014249989485304069, -1.3481659711907838e-06, -0.00014661929087612363]]}, "unique_id": "6afe5b0bc887ce0159d118c351711817", "user": "mse-gucc"}, "23": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [15.692780381, -1.02562444, -0.324845287, -1.032939394, 17.9529196, -0.458799379, -0.327648524, -0.446423217, 14.509915398]]}, "ctime": 20.602621818437356, "energy": -620.15390736, "forces": {"__ndarray__": [[84, 3], "float64", [-0.025212, -0.052655, -0.081414, -0.162301, 0.103542, 0.160562, 0.101629, 0.098038, 0.007132, 0.036198, -0.045049, 0.055136, -0.063321, -0.052279, -0.108018, 0.025942, 0.126685, 0.011229, -0.07282, 0.046457, -0.03927, -0.134936, -0.098331, 0.007923, -0.081227, 0.149058, -0.046758, -0.033473, -0.099907, -0.018229, -0.169475, -0.035108, 0.117253, 0.034389, -0.068719, -0.193859, -0.034389, 0.068719, 0.193859, 0.169475, 0.035108, -0.117253, 0.033473, 0.099907, 0.018229, 0.081227, -0.149058, 0.046758, 0.134936, 0.098331, -0.007923, 0.07282, -0.046457, 0.03927, -0.025942, -0.126685, -0.011229, -0.101629, -0.098038, -0.007132, 0.063321, 0.052279, 0.108018, -0.036198, 0.045049, -0.055136, 0.025212, 0.052655, 0.081414, 0.162301, -0.103542, -0.160562, 0.087519, -0.050014, -0.123988, -0.033547, 0.205258, -0.050793, 0.008487, -0.117887, -0.139758, -0.034066, -0.059055, 0.053791, 0.122743, -0.057208, 0.064661, 0.145898, 0.122153, -0.008903, 0.145304, -0.053402, 0.09177, -0.122538, -0.130674, 0.154006, 0.185877, -0.045665, -0.223643, 0.092576, 0.143513, -0.070292, 0.019237, -0.131965, 0.037454, 0.211408, 0.03789, 0.056362, -0.212448, 0.132837, -0.145039, 0.059434, 0.090188, 0.211719, -0.017937, 0.015691, -0.030014, -0.059646, -0.06566, 0.012929, 0.17954, 0.047319, 0.118308, -0.031152, -0.081581, 0.012748, 0.446633, -0.151342, -0.034324, 0.041688, 0.174019, 0.031543, 0.021353, 0.177033, 0.215916, 0.100697, -0.033318, -0.240824, -0.013727, -0.260511, -0.068072, 0.005242, -0.187485, -0.236273, -0.000241, -0.077825, 0.15024, -0.233596, -0.037936, -0.036544, -0.126359, 0.066572, 0.003102, -0.073083, -0.006133, 0.185855, 0.089128, -0.091632, 0.039357, 0.108325, 0.076565, 0.271103, 0.073083, 0.006133, -0.185855, -0.089128, 0.091632, -0.039357, 0.000241, 0.077825, -0.15024, -0.108325, -0.076565, -0.271103, 0.126359, -0.066572, -0.003102, 0.233596, 0.037936, 0.036544, -0.100697, 0.033318, 0.240824, -0.005242, 0.187485, 0.236273, 0.013727, 0.260511, 0.068072, 0.031152, 0.081581, -0.012748, -0.021353, -0.177033, -0.215916, 0.059646, 0.06566, -0.012929, -0.041688, -0.174019, -0.031543, -0.17954, -0.047319, -0.118308, -0.446633, 0.151342, 0.034324, -0.059434, -0.090188, -0.211719, 0.017937, -0.015691, 0.030014, 0.212448, -0.132837, 0.145039, -0.185877, 0.045665, 0.223643, -0.211408, -0.03789, -0.056362, -0.019237, 0.131965, -0.037454, 0.122538, 0.130674, -0.154006, -0.092576, -0.143513, 0.070292, -0.145304, 0.053402, -0.09177, -0.008487, 0.117887, 0.139758, -0.145898, -0.122153, 0.008903, -0.122743, 0.057208, -0.064661, 0.034066, 0.059055, -0.053791, -0.087519, 0.050014, 0.123988, 0.033547, -0.205258, 0.050793]]}, "free_energy": -620.34975998, "key_value_pairs": {"perms_num": 2}, "mtime": 25.5909770629297, "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", [4.41741, 11.492, 9.47147, 2.28243, 9.21343, 7.46912, 3.17431, 9.66355, 9.52284, 3.60477, 11.62402, 5.97565, 4.79276, 12.56854, 7.55188, 4.77718, 11.59157, 4.08045, 2.4429, 6.99011, 7.94816, 6.86143, 12.34819, 4.06469, 7.46178, 13.16605, 6.08612, 2.64274, 6.15531, 5.89612, 9.59663, 12.45018, 5.68263, 3.99148, 4.3676, 5.99359, 10.34071, 12.11327, 7.73268, 4.73556, 4.03069, 8.04364, 11.68945, 10.32556, 7.83015, 6.87041, 3.31482, 7.64015, 7.47077, 4.13269, 9.66158, 11.8893, 9.49076, 5.77811, 9.55501, 4.88931, 9.64582, 11.15789, 6.81732, 4.20343, 9.53943, 3.91233, 6.17439, 10.72743, 4.85685, 7.75062, 9.91479, 4.98887, 4.2548, 12.04976, 7.26744, 6.25715, 4.92203, 10.77814, 8.79849, 3.34825, 8.9297, 7.47721, 4.00661, 9.45378, 8.83001, 4.47607, 10.96044, 6.14477, 5.18757, 11.54156, 7.42354, 3.96619, 9.53696, 6.27155, 6.69291, 11.65395, 7.33163, 5.32836, 10.96601, 4.79766, 6.33104, 10.56335, 9.3267, 4.75573, 8.23356, 9.31432, 4.28241, 8.78516, 5.14769, 3.40559, 7.32925, 7.53216, 7.32102, 11.21158, 8.49253, 5.19478, 9.53011, 4.32164, 4.46917, 7.09027, 8.56284, 5.92557, 8.27414, 10.06902, 4.20079, 7.36882, 5.08318, 6.74516, 9.48285, 10.07234, 6.82483, 11.51704, 4.79085, 7.46446, 12.06279, 6.13218, 3.63535, 6.52098, 6.19667, 6.15989, 8.83545, 3.63359, 8.71559, 10.96231, 8.59864, 5.32525, 5.99408, 8.59379, 8.1214, 9.076, 10.06264, 9.0178, 11.61292, 6.1219, 7.83792, 10.4678, 4.37017, 6.80134, 7.15479, 10.08073, 5.24369, 6.68759, 4.41403, 4.6227, 5.23354, 6.23575, 7.53086, 9.32608, 3.64554, 9.0885, 9.79329, 9.31224, 6.21079, 7.40488, 3.66363, 9.70949, 11.24733, 7.49052, 6.49428, 6.01307, 9.3561, 5.3144, 4.86795, 7.60438, 8.17231, 7.64542, 10.09268, 9.00694, 10.4868, 5.13248, 5.6166, 5.51856, 5.12763, 7.58703, 6.99802, 3.65393, 10.69684, 9.95989, 7.5296, 8.40662, 8.20674, 3.65725, 6.86774, 4.41809, 7.59409, 10.1314, 9.11205, 8.64309, 7.50736, 4.96383, 8.93542, 9.13741, 6.95076, 9.40463, 9.86302, 9.3906, 5.16343, 7.01117, 5.26929, 5.23374, 8.00115, 5.91753, 4.39957, 10.9266, 9.15162, 6.19411, 10.04978, 7.69571, 8.57858, 9.00383, 5.51486, 8.92861, 9.57646, 8.24731, 4.41195, 7.63929, 4.82692, 6.39464, 10.32558, 7.02709, 4.89626, 10.366, 6.94391, 7.45472, 9.14462, 4.93931, 6.30273, 9.85612, 5.52043, 7.5815, 9.41016, 5.70273, 4.92778, 10.98394, 7.55117, 6.24906]]}, "stress": {"__ndarray__": [[6], "float64", [0.0017421175441982835, 0.000556137187643576, 0.0009428735761015544, 0.0002976513287042467, 0.000327310980070444, 0.0006072176983298046]]}, "unique_id": "414463680d3f781ec019089136845def", "user": "mse-gucc"}, "24": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [19.550779806, 0.049830487, -0.190823936, 0.049735663, 19.66848893, 0.089275041, -0.190584916, 0.089312184, 19.418831103]]}, "ctime": 20.60262184678421, "energy": -619.36668053, "forces": {"__ndarray__": [[84, 3], "float64", [-0.050745, 0.048007, 0.016669, -0.034241, -0.013059, 0.045214, -0.003588, 0.033093, -0.02509, 0.007229, 0.05377, 0.05043, -0.016635, 0.056477, -0.008355, -0.058242, 0.023994, 0.002661, -0.038504, 0.057686, -0.031265, -0.098802, 0.002585, -0.007757, -0.013756, -0.02033, -0.029129, 0.008817, 0.022169, -0.025484, -0.052498, -0.012557, -0.002889, -0.021231, 0.02176, 7.3e-05, -0.009875, 0.026576, -0.033438, -0.032832, -0.033742, -0.026006, -0.045927, -0.08205, -0.023622, 0.040586, 0.021192, -0.01212, 0.012915, -0.001714, -0.065652, -0.003349, 0.005455, -0.029467, 0.027649, -0.08861, -0.003118, 0.092229, -0.017803, -0.032901, -0.010667, 0.000334, 0.005581, 0.061932, 0.030894, -0.053828, 0.012826, 0.005453, -0.046675, 0.055018, -0.047614, -0.04066, 0.050399, -0.056364, 0.015222, -0.013608, -0.00122, -0.036595, -0.014138, -0.057037, 0.089517, 0.053097, 0.089049, 0.027148, -0.052822, 0.000721, -0.023645, -0.074796, 0.004876, 0.029175, -0.00041, -0.002692, -0.018507, 0.073397, -0.039039, -0.130231, 0.05343, -0.048464, -0.009389, 0.046074, -0.042631, -0.071368, 0.05241, -0.052998, -0.121439, -0.003382, -0.024397, 0.014005, -0.163727, 0.081513, 0.062135, -0.09869, 0.082339, 0.035926, -0.034859, 0.064292, 0.050658, 0.128145, 0.07695, 0.001332, 0.020803, 0.046558, -0.03106, -0.123053, -0.044293, -0.008043, -0.010051, -0.039757, -0.038951, 0.175852, -0.00743, -0.002521, 0.08307, -0.114557, 0.024926, 0.038288, -0.035984, -0.07065, 0.179362, -0.131615, 0.071719, 0.072045, -0.095133, 0.037762, -0.119541, 0.02099, 0.03013, -0.004235, -0.105309, 0.058803, -0.085028, 0.092923, 0.001556, -0.176124, -0.006288, -0.078132, -0.101902, 0.083777, -0.052339, 0.026752, 0.027534, -0.043947, 0.029295, 0.024715, -0.052148, 0.079563, 0.044093, 0.006411, 0.061298, 0.031102, -0.007468, -0.081554, 0.126139, -0.055135, 0.129437, 0.01244, 0.111709, -0.041904, -0.021035, 0.003692, 0.182016, -0.116891, 0.011321, -0.005146, 0.08659, 0.083601, -0.131637, -0.02579, 0.147157, -0.111562, -0.007385, 0.001251, 0.083077, -0.072677, -0.045767, 0.040904, 0.113279, -0.021035, 0.166336, -0.015524, 0.043664, 0.008274, -0.220564, 0.152199, -0.185122, -0.046278, 0.033031, -0.092869, 0.005643, 0.179054, 0.024348, 0.005523, -0.011576, -0.022068, -0.048483, -0.042367, -0.037302, 0.03494, -0.05105, -0.035885, 0.064665, 0.169674, 0.098065, 0.144471, -0.142792, 0.131828, 0.098964, -0.007817, -0.034015, -0.031506, 0.007568, -0.07342, -0.039481, 0.014634, 0.0342, 0.028047, -0.00907, 0.018951, 0.121339, -0.012517, 0.011546, 0.059245, 0.111194, -0.036, -0.096164, -0.098815, 0.034854, -0.093322, 0.10398, -0.050574, -0.024376, -0.058948]]}, "free_energy": -619.3667132, "key_value_pairs": {"perms_num": 1}, "mtime": 25.59097706411413, "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", [6.93471, 13.2387, 12.3374, 4.94357, 11.07075, 10.29216, 5.68465, 11.53382, 12.33737, 7.14896, 14.08369, 10.29152, 9.28998, 14.77884, 10.72468, 8.88498, 13.11342, 13.35352, 6.39532, 9.71299, 13.35749, 4.93704, 8.818, 10.71958, 5.5312, 9.12165, 7.09748, 9.18565, 14.11903, 7.10381, 10.44534, 14.80035, 8.87085, 5.26305, 7.71711, 8.86425, 10.741, 12.97592, 5.91662, 7.09031, 7.99087, 5.90968, 12.55783, 13.2653, 7.25931, 7.3735, 6.17238, 7.24834, 13.81725, 11.47921, 7.26818, 9.45742, 5.5117, 7.26122, 10.6991, 6.86969, 5.8855, 12.89842, 9.88598, 5.89212, 13.78455, 8.23266, 7.09297, 12.04265, 5.57141, 9.01901, 12.53809, 6.52662, 7.09596, 14.54081, 8.97815, 9.02629, 7.50679, 12.50392, 11.76111, 5.97854, 10.69679, 10.37878, 6.56085, 11.21265, 11.75994, 7.59031, 12.3554, 9.2032, 7.82127, 13.21288, 10.3796, 6.726, 11.17204, 9.20197, 9.31759, 13.72821, 10.39506, 8.27613, 12.42488, 8.02809, 8.90428, 12.4085, 12.49748, 7.07216, 9.90865, 12.49973, 6.86808, 10.50008, 8.02502, 5.94419, 9.11551, 10.39071, 9.92493, 12.90984, 11.49166, 7.88559, 11.23359, 7.29503, 6.90428, 8.78598, 11.49096, 8.48276, 9.95112, 13.00245, 6.45453, 9.10598, 7.69825, 9.28981, 11.04992, 13.0011, 9.47932, 13.2438, 7.70484, 10.17028, 13.74316, 9.02359, 6.18803, 8.29625, 9.01593, 8.81342, 10.55523, 6.59178, 11.17748, 12.42037, 11.42984, 7.75306, 7.74102, 11.4274, 10.69465, 10.59424, 13.0122, 11.45241, 12.93574, 9.04797, 10.58693, 12.4324, 6.86213, 9.34488, 8.74983, 13.01531, 7.5633, 8.29764, 6.8558, 7.34836, 7.32325, 9.04187, 10.18408, 11.02813, 6.58113, 11.60637, 11.26269, 12.21227, 8.77883, 9.10551, 6.57044, 11.94663, 12.41683, 10.18255, 8.98272, 7.67786, 12.21092, 7.98759, 7.01226, 10.17771, 10.71522, 9.16224, 13.03791, 11.92325, 12.46889, 7.68721, 7.93857, 7.01623, 7.67896, 10.08615, 8.71857, 6.6359, 12.80369, 11.23134, 10.188, 10.9495, 9.90155, 6.64389, 9.37574, 6.55131, 10.18349, 12.59565, 10.54313, 11.45574, 9.97343, 6.95588, 11.45432, 11.69054, 8.44811, 12.2905, 12.85587, 11.14649, 7.69208, 9.47981, 6.52925, 7.68663, 10.56352, 7.34596, 6.8715, 13.12035, 10.57548, 9.04941, 12.65804, 9.15485, 11.51026, 11.30991, 7.30811, 11.50626, 12.40368, 9.86736, 6.87712, 10.09887, 6.45397, 9.04696, 12.89424, 8.56641, 7.64158, 12.888, 8.41537, 10.2514, 11.60732, 6.59247, 9.0244, 12.08338, 7.31934, 10.24858, 11.94745, 7.27589, 7.63656, 13.43896, 9.09319, 9.03291]]}, "stress": {"__ndarray__": [[6], "float64", [-0.00015927707138341487, -3.569519069092635e-05, -0.00018433048901471025, 5.2615921931195865e-05, -2.097147066296775e-06, 6.6990117448105e-05]]}, "unique_id": "96d61d214a5b3876c3eb82b08179e3d9", "user": "mse-gucc"}, "25": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [18.094884964, -0.135384929, -0.424057494, -0.135791746, 18.61030076, 0.143746015, -0.424846896, 0.144035546, 18.326191725]]}, "ctime": 20.60262187854277, "energy": -620.7288419, "forces": {"__ndarray__": [[84, 3], "float64", [-0.208531, 0.112682, 0.141696, -0.051096, 0.081388, -0.18066, -0.128196, -0.030312, 0.065747, -0.077528, -0.058278, -0.063092, 0.064496, 0.132053, -0.108953, 0.066406, 0.100977, 0.081992, -0.220725, -0.115072, -0.066797, -0.164726, -0.015219, -0.020966, 0.10133, 0.002985, 0.088276, -0.103339, -0.163936, -0.005829, 0.122096, 0.022151, 0.084972, -0.104849, 0.002329, -0.018915, 0.104849, -0.002329, 0.018915, -0.122096, -0.022151, -0.084972, 0.103339, 0.163936, 0.005829, -0.10133, -0.002985, -0.088276, -0.066406, -0.100977, -0.081992, 0.164726, 0.015219, 0.020966, 0.220725, 0.115072, 0.066797, -0.064496, -0.132053, 0.108953, 0.128196, 0.030312, -0.065747, 0.077528, 0.058278, 0.063092, 0.208531, -0.112682, -0.141696, 0.051096, -0.081388, 0.18066, 0.009768, 0.094714, -0.005201, -0.311157, -0.155203, -0.127563, -0.05324, 0.072495, 0.322545, -0.093203, -0.313519, 0.014491, -0.068651, 0.069942, -0.117293, 0.152049, 0.241012, -0.441228, 0.065688, 0.158187, 0.020386, 0.012234, 0.136919, 0.086698, -0.066806, 0.128792, 0.017306, 0.443308, 0.201606, 0.334736, 0.097404, -0.192736, 0.182172, -0.245415, -0.051073, 0.05972, 0.010387, 0.013212, -0.073714, -0.101625, 0.212618, -0.00975, 0.019599, -0.396289, -0.168279, -0.197387, -0.176254, -0.005425, -0.293182, 0.308044, 0.036916, 0.401678, 0.114969, 0.215844, -0.265917, -0.117601, -0.078534, 0.088864, 0.237549, 0.113058, 0.069476, 0.133337, -0.06501, 0.291388, -0.2884, -0.085297, 0.047954, -0.081912, 0.161654, 0.080139, 0.021001, 0.168106, -0.212488, -0.392167, 0.218171, -0.088742, 0.04997, -0.185299, 0.097251, -0.159044, -0.168324, 0.636881, 0.005287, 0.206227, 0.031973, -0.120986, -0.096481, -0.171498, -0.093132, -0.060496, -0.636881, -0.005287, -0.206227, -0.031973, 0.120986, 0.096481, 0.212488, 0.392167, -0.218171, 0.171498, 0.093132, 0.060496, -0.097251, 0.159044, 0.168324, 0.088742, -0.04997, 0.185299, -0.291388, 0.2884, 0.085297, -0.080139, -0.021001, -0.168106, -0.047954, 0.081912, -0.161654, -0.401678, -0.114969, -0.215844, -0.069476, -0.133337, 0.06501, 0.197387, 0.176254, 0.005425, -0.088864, -0.237549, -0.113058, 0.293182, -0.308044, -0.036916, 0.265917, 0.117601, 0.078534, 0.101625, -0.212618, 0.00975, -0.019599, 0.396289, 0.168279, -0.010387, -0.013212, 0.073714, 0.066806, -0.128792, -0.017306, 0.245415, 0.051073, -0.05972, -0.097404, 0.192736, -0.182172, -0.012234, -0.136919, -0.086698, -0.443308, -0.201606, -0.334736, -0.065688, -0.158187, -0.020386, 0.05324, -0.072495, -0.322545, -0.152049, -0.241012, 0.441228, 0.068651, -0.069942, 0.117293, 0.093203, 0.313519, -0.014491, -0.009768, -0.094714, 0.005201, 0.311157, 0.155203, 0.127563]]}, "free_energy": -620.72888873, "key_value_pairs": {"perms_num": 2}, "mtime": 25.590977065248687, "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", [6.03916, 12.60407, 11.71091, 3.93067, 10.38116, 9.81184, 4.80344, 10.93657, 11.71939, 6.22596, 13.59161, 9.76358, 8.32866, 14.15068, 10.09177, 7.99946, 12.50538, 12.58799, 5.52609, 9.08916, 12.66311, 4.05597, 8.20404, 10.13132, 9.12941, 14.16573, 7.98688, 4.27653, 7.42065, 8.06756, 11.23854, 13.45801, 7.91454, 5.63632, 5.61178, 8.01038, 11.89792, 13.00717, 10.0355, 6.2957, 5.16094, 10.13134, 13.25772, 11.1983, 9.97832, 8.40483, 4.45322, 10.059, 9.53479, 6.11357, 5.45789, 13.47828, 10.41492, 7.91456, 12.00816, 9.52979, 5.38277, 9.20559, 4.46827, 7.95411, 12.73081, 7.68238, 6.32649, 11.30829, 5.02735, 8.2823, 11.49509, 6.01488, 6.33497, 13.60358, 8.23779, 8.23404, 6.57505, 11.89022, 11.08568, 4.99945, 10.11688, 9.75982, 5.64141, 10.60686, 11.09831, 6.41446, 11.85601, 8.55261, 6.81779, 12.66002, 9.72909, 5.62219, 10.73823, 8.57703, 8.34204, 13.11808, 9.70321, 7.18475, 11.8494, 7.30178, 7.98779, 11.78206, 11.74985, 6.17183, 9.29964, 11.78875, 5.8399, 9.99249, 7.32456, 5.04083, 8.51694, 9.74899, 8.98818, 12.2645, 10.72727, 6.79624, 10.70629, 6.53572, 6.04337, 8.18856, 10.78386, 7.5735, 9.35744, 12.28475, 5.85259, 8.60915, 7.32077, 8.36466, 10.45088, 12.26107, 8.49229, 12.29138, 7.27325, 9.13006, 13.12212, 8.34584, 5.26881, 7.74195, 8.40893, 7.73645, 10.03056, 5.7479, 10.26231, 11.8406, 10.68701, 6.84823, 7.10583, 10.74398, 9.7712, 10.0225, 12.26559, 10.66325, 12.61612, 8.32916, 9.45578, 11.54081, 6.54131, 8.42143, 8.16554, 12.28746, 6.86067, 7.9322, 6.58729, 6.2328, 6.45327, 8.39481, 9.11281, 10.45341, 5.75842, 10.67357, 10.68675, 11.45859, 7.76305, 8.59645, 5.78029, 11.30145, 12.16569, 9.65107, 8.07847, 7.07815, 11.50457, 6.871, 6.00283, 9.71672, 9.79779, 8.58839, 12.29798, 10.68602, 11.51312, 7.3019, 7.27193, 6.77836, 7.35887, 9.16959, 8.16807, 5.78481, 12.26543, 10.877, 9.63695, 9.96075, 9.26151, 5.76113, 8.40418, 5.49683, 9.70004, 11.68165, 10.0098, 10.72511, 9.04196, 6.32758, 10.77263, 10.738, 7.91267, 11.51016, 11.49087, 10.43039, 7.26202, 8.54606, 6.35446, 7.31861, 9.54646, 6.83689, 6.29603, 12.49342, 10.10202, 8.29689, 11.69435, 8.62646, 10.72132, 10.3495, 6.76956, 10.7441, 11.36242, 9.31932, 6.25713, 9.1922, 5.50087, 8.34267, 11.89284, 8.01209, 6.94757, 11.91205, 7.88072, 9.46885, 10.71646, 5.95893, 8.3168, 11.11978, 6.76295, 9.49327, 10.95919, 6.72873, 6.9602, 12.53479, 8.50207, 8.28606]]}, "stress": {"__ndarray__": [[6], "float64", [-0.0013891789276569626, -0.0007741031693376711, -0.001290207317447832, -5.323383133465831e-05, -0.00032588791598974257, -0.00014115797039097576]]}, "unique_id": "1f5863beb5d9b56647082725e772c609", "user": "mse-gucc"}, "26": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [16.50257263, -0.462854682, -0.241904923, -0.462018503, 17.290895981, -0.819309215, -0.241630279, -0.819824499, 16.342835808]]}, "ctime": 20.602621910229445, "energy": -617.97915888, "forces": {"__ndarray__": [[84, 3], "float64", [-0.195592, 0.176975, 0.395504, -0.071111, -0.261571, -0.238474, -0.599246, 0.279442, 0.278336, -0.199184, 0.288578, 0.064616, 0.200337, 0.249492, 0.268413, 0.290857, 0.182173, 0.209591, -0.631161, 0.091081, 0.889085, -0.207194, -0.023638, -0.124385, 0.000653, -0.059242, -0.290937, -0.029278, 0.427767, 0.067801, -0.193375, -0.189517, 0.112469, -0.182637, 0.091897, -0.233747, 0.182637, -0.091897, 0.233747, 0.193375, 0.189517, -0.112469, 0.029278, -0.427767, -0.067801, -0.000653, 0.059242, 0.290937, 0.207194, 0.023638, 0.124385, -0.290857, -0.182173, -0.209591, 0.631161, -0.091081, -0.889085, -0.200337, -0.249492, -0.268413, 0.599246, -0.279442, -0.278336, 0.199184, -0.288578, -0.064616, 0.195592, -0.176975, -0.395504, 0.071111, 0.261571, 0.238474, 0.044569, -0.112922, -0.086078, 0.170258, 0.428767, 1.411489, 0.232916, -0.322969, -0.157376, -0.307596, -0.124775, 0.163518, 0.510082, 0.350741, 0.771126, 0.148565, 0.212368, -0.644972, -0.047806, 0.265631, -0.293987, -0.191308, -0.478609, -0.113263, -0.788432, 0.36706, -0.462054, -0.26337, -0.099844, -0.556045, -0.320061, 0.917014, -0.036347, -0.224103, -0.099072, 0.265758, -0.388094, 0.510795, 0.063985, -0.225114, 0.221939, -0.436011, 0.170757, 0.004507, 0.184666, -0.677062, 0.042626, -0.029918, -0.307431, -1.171479, -0.529674, 0.324543, -0.561177, 0.343833, -0.244614, -0.053444, 0.028701, -0.04747, -0.086459, 0.250131, -0.337316, -0.177744, -0.101562, 0.073868, -0.094921, -0.422249, -0.166523, 0.334567, 0.065744, -0.023609, 0.816369, 0.258421, -0.695183, 0.188517, 0.811119, 0.156715, 0.310832, 0.353668, 0.35352, -0.026302, -0.334939, 0.473971, -0.309285, -0.18485, -1.149349, -0.051549, 0.0908, -0.279057, 0.089974, 0.130057, -0.473971, 0.309285, 0.18485, 1.149349, 0.051549, -0.0908, 0.695183, -0.188517, -0.811119, 0.279057, -0.089974, -0.130057, -0.35352, 0.026302, 0.334939, -0.156715, -0.310832, -0.353668, -0.073868, 0.094921, 0.422249, 0.023609, -0.816369, -0.258421, 0.166523, -0.334567, -0.065744, -0.324543, 0.561177, -0.343833, 0.337316, 0.177744, 0.101562, 0.677062, -0.042626, 0.029918, 0.04747, 0.086459, -0.250131, 0.307431, 1.171479, 0.529674, 0.244614, 0.053444, -0.028701, 0.225114, -0.221939, 0.436011, -0.170757, -0.004507, -0.184666, 0.388094, -0.510795, -0.063985, 0.788432, -0.36706, 0.462054, 0.224103, 0.099072, -0.265758, 0.320061, -0.917014, 0.036347, 0.191308, 0.478609, 0.113263, 0.26337, 0.099844, 0.556045, 0.047806, -0.265631, 0.293987, -0.232916, 0.322969, 0.157376, -0.148565, -0.212368, 0.644972, -0.510082, -0.350741, -0.771126, 0.307596, 0.124775, -0.163518, -0.044569, 0.112922, 0.086078, -0.170258, -0.428767, -1.411489]]}, "free_energy": -618.02243817, "key_value_pairs": {"perms_num": 2}, "mtime": 25.59097706594374, "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", [5.15042, 11.35806, 10.08347, 3.15543, 8.94833, 8.40534, 3.98908, 9.6179, 10.23759, 5.26006, 12.1442, 8.10587, 7.2892, 12.90538, 8.32991, 6.99933, 11.25179, 11.12828, 4.90979, 8.12436, 11.45668, 4.00704, 6.42766, 10.38137, 7.20187, 12.19146, 4.88479, 8.50408, 12.85327, 6.5284, 5.25852, 4.65421, 10.31372, 8.77884, 10.98761, 3.68327, 7.02008, 5.0206, 11.59836, 10.5404, 11.35401, 4.9679, 7.29485, 3.15495, 8.75322, 8.59706, 3.81676, 10.39683, 11.79188, 9.58056, 4.90025, 8.79959, 4.75643, 4.15334, 10.88913, 7.88385, 3.82494, 8.50973, 3.10284, 6.95171, 11.80985, 6.39032, 5.04403, 10.53886, 3.86401, 7.17575, 10.64851, 4.65015, 5.19816, 12.6435, 7.05989, 6.87628, 5.72266, 10.60325, 9.55548, 4.23378, 8.69901, 8.32571, 4.84325, 9.3054, 9.66263, 5.64679, 10.45198, 7.00166, 5.93458, 11.28367, 8.14487, 4.79019, 9.27927, 7.10079, 7.40952, 11.83857, 8.11615, 6.31408, 10.4956, 5.81226, 7.13594, 10.57881, 10.26632, 5.38244, 8.07249, 10.49445, 4.96725, 8.53281, 5.95498, 4.5182, 7.21638, 8.43103, 8.09589, 11.12901, 9.24272, 5.93805, 9.2537, 5.15922, 4.8884, 6.74295, 9.80664, 6.81025, 8.06673, 10.77341, 5.0163, 7.14159, 6.04774, 7.59988, 9.26889, 10.73482, 7.51039, 11.30092, 5.45223, 8.22306, 11.81977, 6.73711, 4.84543, 6.51619, 7.33422, 6.85582, 8.56643, 4.45899, 9.36273, 10.68742, 9.17127, 5.85485, 5.43734, 9.83937, 8.93122, 8.88788, 10.76095, 9.49443, 11.0402, 6.7676, 8.59322, 10.47706, 4.63674, 7.57841, 6.95115, 10.89612, 5.96113, 6.41989, 5.3156, 5.73122, 5.36047, 7.37444, 8.22051, 9.05706, 4.3855, 9.8378, 9.58833, 9.96602, 6.8677, 7.12033, 4.52067, 10.0677, 10.64775, 7.90718, 7.20571, 5.53116, 10.64489, 6.3045, 4.96802, 8.51402, 8.9431, 7.44178, 10.82263, 9.94407, 10.57088, 5.44225, 6.4362, 5.3208, 6.11035, 8.19904, 6.73932, 4.5468, 10.9535, 9.49203, 7.9474, 8.98868, 7.94149, 4.50821, 7.57586, 4.18845, 8.54451, 10.78262, 8.86663, 9.23389, 8.28854, 4.70729, 9.82939, 9.86087, 6.75452, 10.1224, 10.91053, 9.26526, 5.47499, 7.70303, 4.87921, 6.0389, 8.66298, 5.4294, 5.0153, 11.28073, 8.79184, 6.8506, 10.83167, 7.47541, 9.32664, 9.48485, 5.51262, 9.46936, 10.41648, 7.93572, 4.78717, 8.38941, 4.16965, 7.16547, 10.95567, 6.70282, 5.61899, 11.00873, 6.72894, 8.18084, 9.86434, 4.72455, 7.13675, 10.15213, 5.55623, 8.27996, 10.07626, 5.40497, 5.72614, 11.56515, 7.30921, 6.95591]]}, "stress": {"__ndarray__": [[6], "float64", [-0.004983476787979354, -0.004213006176952947, -0.00565667347927887, -0.001534044354468713, 0.0017597747735154069, 0.00019255679804262442]]}, "unique_id": "a0e1039b8d842e2f90854c0a863588b1", "user": "mse-gucc"}, "27": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [15.787225157, 0.202282152, -1.356571568, 0.202947463, 15.728810645, 0.993599171, -1.355301686, 0.990862187, 13.619303595]]}, "ctime": 20.602621939227454, "energy": -620.67977915, "forces": {"__ndarray__": [[84, 3], "float64", [-0.067661, -0.056411, 0.036477, -0.329466, -0.024678, -0.05446, -0.112889, 0.216493, 0.186584, -0.078817, 0.216466, -0.442098, 0.038095, 0.338664, 0.026756, 0.104703, -0.154671, 0.091264, 0.040152, -0.252427, 0.404313, 0.233595, 0.063605, 0.019399, 0.290042, 0.345685, -0.14199, -0.169702, -0.409223, -0.076205, -0.593862, -0.277438, 0.081217, -0.171745, 0.028189, -0.347813, 0.479346, -0.056426, 0.19142, -0.050875, 0.007711, 0.246489, -0.302164, -0.135089, 0.228742, 0.212317, 0.209447, 0.021981, -0.088262, 0.222459, -0.053255, -0.148445, 0.293308, -0.378808, 0.071975, -0.094749, 0.029284, 0.080213, 0.233843, -0.265907, -0.246692, 0.001396, 0.104135, 0.003464, -0.49415, 0.222668, 0.177893, -0.080496, 0.142097, 0.112709, 0.025288, 0.485388, -0.757824, -0.675802, 0.397106, 0.028764, -0.377171, -1.008416, 0.127589, 0.947442, 0.032714, -0.601568, -0.269509, -0.324044, 0.160502, 0.862597, -0.841566, 0.125948, 0.617314, -0.293528, -0.639946, 0.062307, 0.07214, -0.201863, 0.112018, 0.245047, 1.324598, 0.082245, 0.164215, 0.17757, -0.859907, 0.560869, 0.042479, 0.780386, 0.08442, -0.343103, 0.170955, 0.328015, -0.442814, -0.303921, 0.634402, 0.017892, 0.369668, 0.471888, -0.165674, -0.262571, 0.080405, 0.707538, 0.917368, 0.617181, -0.172592, -0.131, -0.102286, -0.217795, -0.28404, 0.346949, -0.198528, -0.597786, -0.484683, 0.004798, 0.072856, -0.143776, -0.244802, -0.017783, -0.566836, 0.482512, 0.133795, -0.196652, -0.180592, -0.382134, 0.750451, -0.719278, 0.455415, 0.527591, -0.750502, -0.134881, 0.364173, 0.549423, -0.007586, -0.437667, 0.088139, 0.411738, 0.017821, -0.259859, -0.233101, 0.300859, 0.392841, -0.279631, -0.195697, -0.05761, 0.08366, -0.495298, -0.601848, -0.582284, -0.370119, 0.239935, 0.037956, 0.165429, 0.060117, -0.482114, -0.375187, 0.137223, 0.271387, -0.313276, 0.387068, -0.16989, 0.075827, 0.52883, -0.108917, 0.297506, 0.11474, 0.166139, -0.066962, -0.69786, 1.262769, 0.281068, 0.103529, -0.235976, -0.617403, 0.214878, 0.579523, -0.405853, 0.065958, 0.297669, -0.508897, -0.459235, -0.220011, -0.588797, 0.21768, -0.062008, 1.14716, -0.14375, -0.43057, 0.424106, 0.066949, -0.203621, 0.096488, -0.392997, -0.488134, -0.357124, 0.5139, 0.06492, 0.376069, -0.472012, -0.252412, -0.067262, -0.575047, -0.166962, -0.342135, 0.507992, 0.003389, 0.074387, 0.354632, -0.146391, -0.406234, 0.564251, 0.283337, -0.394173, -0.199447, -0.596604, -0.466499, 0.375475, -0.20528, -0.562837, 0.020346, -0.397968, -0.172915, -0.113636, -0.431104, -0.164741, 0.003324, -0.140016, 0.98535, 0.558205, 0.290176, 0.533706, 0.449449, 0.603121, -0.539695, 0.411184, 0.030137, 0.599539]]}, "free_energy": -620.6798862, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977066560573, "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", [4.55036, 11.70755, 9.36655, 2.59017, 9.31161, 7.29649, 3.25702, 10.03511, 9.20568, 4.81917, 12.69035, 7.5294, 6.92692, 13.27333, 7.83795, 6.50478, 11.55999, 10.27771, 3.97078, 8.38795, 10.33759, 3.18918, 6.792, 8.92313, 7.75788, 13.34421, 5.80876, 4.68227, 5.17894, 9.22716, 9.97451, 12.58689, 5.74596, 3.81627, 5.05815, 5.72406, 10.41974, 12.10691, 7.83299, 5.06213, 4.06491, 7.20887, 5.07626, 5.12061, 3.74644, 11.81369, 10.24073, 7.76626, 7.04962, 4.17449, 4.09537, 8.35234, 5.39958, 2.79868, 12.06801, 9.5742, 5.67038, 10.64245, 8.7748, 3.12, 11.3366, 6.91374, 3.93778, 9.53623, 4.25085, 5.77608, 10.11045, 5.19559, 3.94349, 12.14332, 7.32936, 5.83732, 5.12137, 11.00926, 8.74296, 3.68608, 9.22136, 7.33131, 4.16138, 9.70145, 8.69664, 5.06893, 11.0305, 6.21813, 5.41672, 11.77263, 7.43915, 4.26673, 9.92467, 6.17273, 6.95968, 12.25559, 7.43401, 5.82624, 11.09141, 4.95778, 6.47925, 10.85865, 9.4161, 4.58582, 8.41357, 9.4328, 4.45553, 9.2407, 4.89185, 4.01563, 7.74026, 7.22584, 7.5526, 11.37088, 8.42758, 5.40857, 9.98082, 4.12887, 4.18019, 7.1407, 8.55637, 6.01158, 8.3924, 9.78, 4.48347, 7.86671, 4.87364, 6.83508, 9.48622, 9.82504, 7.13773, 11.52424, 4.98891, 7.77326, 12.29458, 6.1065, 4.26578, 7.106, 6.08009, 6.37085, 9.28357, 3.39771, 8.80983, 10.91539, 8.38565, 5.13308, 5.86533, 8.50326, 8.23624, 9.04335, 9.86254, 9.29068, 11.76687, 6.09196, 8.09556, 10.75128, 4.2611, 6.87151, 7.21848, 9.77925, 5.40745, 7.15796, 4.0772, 4.70405, 5.6815, 5.88485, 7.74296, 9.69129, 3.46659, 9.1724, 9.73343, 9.12815, 6.37867, 7.85968, 3.40368, 9.87971, 11.25052, 7.4167, 6.5034, 6.13836, 9.01966, 5.37657, 5.11619, 7.11921, 8.2431, 7.62203, 9.8797, 9.31522, 10.67786, 5.02853, 5.56394, 5.72826, 4.5256, 7.76869, 7.38083, 3.40904, 10.82724, 9.94795, 7.39473, 8.57003, 8.4854, 3.47767, 6.87716, 5.12565, 6.97179, 10.21228, 9.07263, 8.4271, 7.49406, 5.50188, 8.23288, 9.23924, 6.95162, 9.15124, 10.09094, 9.60045, 4.98226, 7.0627, 5.20765, 4.50694, 8.18079, 6.00041, 3.70318, 11.07437, 9.23274, 6.01429, 10.20696, 7.69434, 8.40251, 8.82586, 5.85955, 8.31297, 9.95862, 8.54104, 3.95076, 7.61132, 5.14682, 5.864, 10.47089, 7.20962, 4.55803, 10.44056, 7.00865, 7.11523, 9.11985, 5.26412, 5.8249, 9.59146, 5.93723, 7.05455, 9.51636, 5.92106, 4.5086, 11.08965, 7.63702, 5.93132]]}, "stress": {"__ndarray__": [[6], "float64", [-0.003498503178258336, -0.0035084209362593642, -0.006854637533355275, 0.001363232974220666, -0.001636280273950681, 0.0011898064016488737]]}, "unique_id": "d9cc9ac666422a629e2dcd56190ffaba", "user": "mse-gucc"}, "28": { "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": 20.60262196900739, "energy": -618.36670954, "forces": {"__ndarray__": [[84, 3], "float64", [0.000414, -0.001195, -0.001078, 0.001588, -0.000518, -0.006801, -0.001291, 0.001215, -0.005252, 0.000287, 0.001314, -0.001147, 0.000146, 0.002899, -1.8e-05, -0.002293, 0.000865, 0.001335, 0.001588, 0.000518, -0.006801, -0.001291, -0.001215, -0.005252, -0.001887, 0.000641, 0.000153, -0.001811, 0.001407, 0.001377, -0.003272, -0.000451, 0.003664, 0.000414, 0.001195, -0.001078, -0.000722, -0.001438, 0.002948, -0.002881, 0.000195, 0.001905, -0.003272, 0.000451, 0.003664, -0.002293, -0.000865, 0.001335, 0.000287, -0.001314, -0.001147, -0.000946, 0.002566, 0.001107, -0.002881, -0.000195, 0.001905, 0.000146, -0.002899, -1.8e-05, -0.001887, -0.000641, 0.000153, -0.000722, 0.001438, 0.002948, -0.001811, -0.001407, 0.001377, -0.000946, -0.002566, 0.001107, -0.002063, -0.001378, 0.001263, -0.002494, -0.003557, -0.004145, -0.000413, 0.002925, 0.000101, 0.00211, 0.004377, 0.001501, 0.000772, 0.003004, 0.001578, -0.000587, -0.000695, 0.001477, 0.001088, 0.004185, -0.00053, 0.005565, 0.00244, 4e-06, -0.001306, -0.001176, 0.002575, -0.005013, 0.0, -0.000187, 0.004527, -0.004827, 0.00205, -0.002494, 0.003557, -0.004145, 0.003221, -0.006303, -0.004732, 0.002064, -0.0034, -0.004612, -0.000413, -0.002925, 0.000101, 0.002584, 0.0, -0.001473, 0.004527, 0.004827, 0.00205, 0.000332, -0.002973, 0.000945, 0.003485, 0.005358, 6.2e-05, -0.001353, 0.002701, 0.000664, -0.000587, 0.000695, 0.001477, 0.001044, -0.004543, -0.001778, -0.004512, -0.000686, -0.001995, -0.002063, 0.001378, 0.001263, -0.001735, 0.00285, -0.001748, -0.00522, -0.003407, 0.000645, 0.001603, 0.000397, 0.000822, 0.000332, 0.002973, 0.000945, 0.002064, 0.0034, -0.004612, 0.00211, -0.004377, 0.001501, 0.00126, 0.001723, 0.001564, -0.001429, 0.0021, 0.0009, 0.001044, 0.004543, -0.001778, -0.001408, -0.001408, 0.002124, -0.001306, 0.001176, 0.002575, 0.000772, -0.003004, 0.001578, -0.001735, -0.00285, -0.001748, 0.0032, -0.004332, -0.001277, 0.005565, -0.00244, 4e-06, 0.00126, -0.001723, 0.001564, 0.002523, 1e-05, -0.000278, 0.005829, 0.0, 0.000334, 0.001088, -0.004185, -0.00053, -0.001113, -0.001572, 0.002201, 0.003221, 0.006303, -0.004732, -0.001429, -0.0021, 0.0009, 0.002452, 0.000411, 0.00193, 0.003485, -0.005358, 6.2e-05, 0.001603, -0.000397, 0.000822, -0.001942, 0.002231, -0.000522, -0.001113, 0.001572, 0.002201, -0.004512, 0.000686, -0.001995, 0.002596, 0.0, 0.003356, -0.001353, -0.002701, 0.000664, 0.002452, -0.000411, 0.00193, 0.002523, -1e-05, -0.000278, -0.00522, 0.003407, 0.000645, -0.001408, 0.001408, 0.002124, 0.0032, 0.004332, -0.001277, -0.001942, -0.002231, -0.000522]]}, "free_energy": -618.4429042, "key_value_pairs": {"perms_num": 2}, "mtime": 25.590977067206254, "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", [7.20481, 13.30922, 12.64826, 5.2252, 11.13407, 10.71887, 6.1263, 11.45228, 12.76519, 7.45823, 14.19492, 10.62153, 9.56769, 14.90094, 11.01555, 9.1523, 13.22788, 13.67837, 5.2252, 8.86593, 10.71887, 6.1263, 8.54772, 12.76519, 9.42253, 14.19689, 7.44829, 10.71664, 14.90081, 9.16179, 8.5129, 11.1343, 5.40456, 7.20481, 6.69078, 12.64826, 11.12385, 13.30969, 6.31611, 10.74703, 11.45274, 5.29943, 8.5129, 8.8657, 5.40456, 9.1523, 6.77212, 13.67837, 7.45823, 5.80508, 10.62153, 12.91347, 13.22754, 7.60133, 10.74703, 8.54726, 5.29943, 9.56769, 5.09906, 11.01555, 9.42253, 5.80311, 7.44829, 11.12385, 6.69031, 6.31611, 10.71664, 5.09919, 9.16179, 12.91347, 6.77246, 7.60133, 7.816, 12.59957, 12.07641, 6.27678, 10.80271, 10.71159, 6.9561, 11.25672, 12.05909, 7.85642, 12.43931, 9.53848, 8.125, 13.31722, 10.69313, 6.99208, 11.38441, 9.53977, 9.61319, 13.84187, 10.71097, 8.63158, 12.43947, 8.28664, 9.21217, 12.52774, 12.81879, 7.62749, 10.0, 12.54617, 7.25618, 10.67527, 8.3013, 6.27678, 9.19729, 10.71159, 10.23653, 13.05764, 11.8319, 8.24687, 11.38485, 7.51223, 6.9561, 8.74328, 12.05909, 8.79871, 10.0, 13.235, 7.25618, 9.32473, 8.3013, 9.63358, 11.17894, 13.31723, 9.78382, 13.31873, 8.01247, 10.46284, 13.84193, 9.33805, 6.99208, 8.61559, 9.53977, 8.97571, 10.80309, 6.34896, 11.50662, 12.5869, 11.79702, 7.816, 7.40043, 12.07641, 10.95395, 10.73554, 13.31181, 11.7432, 13.05681, 9.39537, 10.88405, 12.6008, 7.11879, 9.63358, 8.82106, 13.31723, 8.24687, 8.61515, 7.51223, 7.85642, 7.56069, 9.53848, 10.48438, 11.25712, 6.35691, 11.93929, 11.42889, 12.56803, 8.97571, 9.19691, 6.34896, 12.27936, 12.58657, 10.54742, 9.21217, 7.47226, 12.81879, 8.125, 6.68278, 10.69313, 10.95395, 9.26446, 13.31181, 12.16998, 12.52785, 8.03771, 8.63158, 7.56053, 8.28664, 10.48438, 8.74288, 6.35691, 13.16241, 11.42872, 10.59037, 11.21855, 10.0, 6.74085, 9.61319, 6.15813, 10.71097, 12.92311, 10.72392, 11.80959, 10.23653, 6.94236, 11.8319, 11.93929, 8.57111, 12.56803, 12.80364, 11.17907, 8.19223, 9.78382, 6.68127, 8.01247, 10.88405, 7.3992, 7.11879, 13.38764, 10.73563, 9.37638, 12.92311, 9.27608, 11.80959, 11.50662, 7.4131, 11.79702, 12.35709, 10.0, 7.48201, 10.46284, 6.15807, 9.33805, 12.80364, 8.82093, 8.19223, 13.16241, 8.57128, 10.59037, 11.7432, 6.94319, 9.39537, 12.27936, 7.41343, 10.54742, 12.16998, 7.47215, 8.03771, 13.38764, 9.26437, 9.37638]]}, "stress": {"__ndarray__": [[6], "float64", [8.922237295450118e-05, 6.73271589409027e-05, 0.0001048760778422164, -0.0, 1.0985056061554536e-06, -0.0]]}, "unique_id": "b33fcfb3b8b64726194734c45b653a2b", "user": "mse-gucc"}, "29": { "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": 20.602622002006125, "energy": -618.76584153, "forces": {"__ndarray__": [[84, 3], "float64", [-0.000854, -0.003525, -0.002331, -0.000888, -0.000388, -0.002124, -0.000782, 0.000807, 0.00098, -0.002693, 0.003689, -0.002884, -0.000104, -0.00209, -0.000904, -0.000932, -0.004214, -0.003829, -0.000888, 0.000388, -0.002124, -0.000782, -0.000807, 0.00098, 0.000104, -0.00209, 0.000904, -0.000854, 0.003525, -0.002331, 0.002693, 0.003689, 0.002884, 0.000932, -0.004214, 0.003829, -0.000932, 0.004214, -0.003829, -0.002693, -0.003689, -0.002884, 0.000854, -0.003525, 0.002331, -0.000104, 0.00209, -0.000904, 0.000782, 0.000807, -0.00098, 0.000932, 0.004214, 0.003829, 0.000888, -0.000388, 0.002124, 0.000104, 0.00209, 0.000904, 0.000782, -0.000807, -0.00098, 0.002693, -0.003689, 0.002884, 0.000854, 0.003525, 0.002331, 0.000888, 0.000388, 0.002124, -0.001019, -0.003736, -0.000635, 0.004329, 0.002161, -7.1e-05, -0.001522, 0.003933, 0.001447, 0.000834, 0.001665, -0.001907, -0.004231, 0.003545, -0.000416, 0.002296, 0.001669, -0.000951, 0.00033, -0.002021, -0.000968, 0.003533, -0.002389, 0.00094, -0.003305, -0.001694, -0.004583, -0.003908, -0.0, 0.002924, -0.000231, -0.001277, 0.001418, 0.004329, -0.002161, -7.1e-05, -0.002654, -0.000509, 0.000496, 0.000538, 0.002089, 0.002593, -0.001522, -0.003933, 0.001447, -0.001251, -0.0, 0.001936, -0.000231, 0.001277, 0.001418, -0.002196, -9.4e-05, 0.001872, 0.002654, -0.000509, -0.000496, -0.00033, -0.002021, 0.000968, 0.002296, -0.001669, -0.000951, 0.003038, 0.002421, -0.000995, -0.003533, -0.002389, -0.00094, -0.001019, 0.003736, -0.000635, -0.003038, 0.002421, 0.000995, 0.004231, 0.003545, 0.000416, 0.003305, -0.001694, 0.004583, -0.002196, 9.4e-05, 0.001872, 0.000538, -0.002089, 0.002593, 0.000834, -0.001665, -0.001907, 0.002196, -9.4e-05, -0.001872, -0.000538, 0.002089, -0.002593, 0.003038, -0.002421, -0.000995, -0.000834, 0.001665, 0.001907, -0.003305, 0.001694, -0.004583, -0.004231, -0.003545, -0.000416, -0.003038, -0.002421, 0.000995, 0.001019, -0.003736, 0.000635, 0.003533, 0.002389, 0.00094, 0.002196, 9.4e-05, -0.001872, -0.002296, 0.001669, 0.000951, 0.001251, -0.0, -0.001936, 0.00033, 0.002021, -0.000968, 0.000231, -0.001277, -0.001418, -0.002654, 0.000509, 0.000496, -0.000538, -0.002089, -0.002593, 0.001522, 0.003933, -0.001447, 0.002654, 0.000509, -0.000496, 0.003305, 0.001694, 0.004583, -0.004329, 0.002161, 7.1e-05, 0.000231, 0.001277, -0.001418, -0.003533, 0.002389, -0.00094, 0.003908, -0.0, -0.002924, -0.00033, 0.002021, 0.000968, 0.001522, -0.003933, -0.001447, -0.002296, -0.001669, 0.000951, 0.004231, -0.003545, 0.000416, -0.000834, -0.001665, 0.001907, 0.001019, 0.003736, 0.000635, -0.004329, -0.002161, 7.1e-05]]}, "free_energy": -618.77593515, "key_value_pairs": {"perms_num": 4}, "mtime": 25.59097706847819, "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", [7.16231, 13.29023, 12.64318, 5.20781, 11.1287, 10.67287, 6.11846, 11.4164, 12.71844, 7.44362, 14.26285, 10.65692, 9.58068, 14.88573, 11.03229, 9.14951, 13.28425, 13.60268, 5.20781, 8.8713, 10.67287, 6.11846, 8.5836, 12.71844, 10.41932, 14.88573, 8.96771, 7.16231, 6.70977, 12.64318, 12.55638, 14.26285, 9.34308, 10.85049, 13.28425, 6.39732, 9.14951, 6.71575, 13.60268, 7.44362, 5.73715, 10.65692, 12.83769, 13.29023, 7.35682, 9.58068, 5.11427, 11.03229, 13.88154, 11.4164, 7.28156, 10.85049, 6.71575, 6.39732, 14.79219, 11.1287, 9.32713, 10.41932, 5.11427, 8.96771, 13.88154, 8.5836, 7.28156, 12.55638, 5.73715, 9.34308, 12.83769, 6.70977, 7.35682, 14.79219, 8.8713, 9.32713, 7.78294, 12.60589, 12.05124, 6.26057, 10.80104, 10.65873, 6.94609, 11.25149, 12.00239, 7.75185, 12.51122, 9.51107, 8.07218, 13.3556, 10.6791, 6.9469, 11.40619, 9.48024, 9.59316, 13.83668, 10.68255, 8.52907, 12.5392, 8.27578, 9.18394, 12.53238, 12.7861, 7.62769, 10.0, 12.48515, 7.16258, 10.71071, 8.2108, 6.26057, 9.19896, 10.65873, 10.20519, 13.01474, 11.76758, 8.10017, 11.4216, 7.44865, 6.94609, 8.74851, 12.00239, 8.76318, 10.0, 13.22197, 7.16258, 9.28929, 8.2108, 9.58522, 11.19389, 13.32467, 9.79481, 13.01474, 8.23242, 10.40684, 13.83668, 9.31745, 6.9469, 8.59381, 9.48024, 9.10481, 10.73847, 6.70721, 11.47093, 12.5392, 11.72422, 7.78294, 7.39411, 12.05124, 10.89519, 10.73847, 13.29279, 11.92782, 13.3556, 9.3209, 10.81606, 12.53238, 7.2139, 9.58522, 8.80611, 13.32467, 8.10017, 8.5784, 7.44865, 7.75185, 7.48878, 9.51107, 10.41478, 11.19389, 6.67533, 11.89983, 11.4216, 12.55135, 9.10481, 9.26153, 6.70721, 12.24815, 12.51122, 10.48893, 9.18394, 7.46762, 12.7861, 8.07218, 6.6444, 10.6791, 10.89519, 9.26153, 13.29279, 12.21706, 12.60589, 7.94876, 8.52907, 7.4608, 8.27578, 10.41478, 8.80611, 6.67533, 13.0531, 11.40619, 10.51976, 11.23682, 10.0, 6.77803, 9.59316, 6.16332, 10.68255, 12.83742, 10.71071, 11.7892, 10.20519, 6.98526, 11.76758, 11.89983, 8.5784, 12.55135, 13.05391, 11.25149, 7.99761, 9.79481, 6.98526, 8.23242, 10.81606, 7.46762, 7.2139, 13.73943, 10.80104, 9.34127, 12.83742, 9.28929, 11.7892, 11.47093, 7.4608, 11.72422, 12.37231, 10.0, 7.51485, 10.40684, 6.16332, 9.31745, 13.05391, 8.74851, 7.99761, 13.0531, 8.59381, 10.51976, 11.92782, 6.6444, 9.3209, 12.24815, 7.48878, 10.48893, 12.21706, 7.39411, 7.94876, 13.73943, 9.19896, 9.34127]]}, "stress": {"__ndarray__": [[6], "float64", [0.00010212357231770185, 0.00010427689296613158, 5.760288772277658e-05, -0.0, 3.362300966113311e-05, -0.0]]}, "unique_id": "f0b0c3cbcb0105879dfe5420d9c26cac", "user": "mse-gucc"}, "30": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [9.826410311, -1.625885671, -3.865209041, -1.626120549, 8.70813181, 0.2844538, -3.861147779, 0.286375452, 9.527113528]]}, "ctime": 20.6026220342922, "energy": -401.17307071, "forces": {"__ndarray__": [[84, 3], "float64", [-0.468917, 5.715116, 2.984294, -8.529304, 1.161794, -3.328978, -2.631714, 0.663354, 0.331376, -4.077286, 3.621542, -0.807174, 4.377369, 4.456523, 3.366434, -4.971556, -1.091544, 0.959466, 1.435136, 1.956563, 5.68229, -1.359359, 4.86529, -5.058084, 4.115843, 8.714098, 0.284088, -8.247187, 2.66028, -16.720497, 1.964317, 4.716418, -1.991945, -0.146382, -1.23241, 7.658261, 0.146382, 1.23241, -7.658261, -1.964317, -4.716418, 1.991945, 8.247187, -2.66028, 16.720497, -1.435136, -1.956563, -5.68229, -4.115843, -8.714098, -0.284088, 1.359359, -4.86529, 5.058084, 4.971556, 1.091544, -0.959466, -4.377369, -4.456523, -3.366434, 2.631714, -0.663354, -0.331376, 4.077286, -3.621542, 0.807174, 0.468917, -5.715116, -2.984294, 8.529304, -1.161794, 3.328978, -10.296063, 15.775768, -2.148341, -2.324696, -3.201371, -17.736596, -8.656804, 2.141398, 12.258228, 7.717042, 11.17389, -18.596134, -12.062472, 10.785776, 9.330156, -15.408275, -15.0914, 1.517852, 10.528849, -1.051861, -3.556554, -5.63105, 18.858277, 5.836501, 11.860607, 2.765402, 2.784288, -35.896926, 4.357471, -11.708085, -3.959951, 1.638314, -6.164071, -9.015515, 3.862257, -24.37939, 1.978737, 5.258005, 3.97149, -1.846651, -17.434992, -11.355888, -3.240105, -9.728594, 12.531132, 27.681451, -2.038083, 26.87196, -4.737051, -11.211101, -3.127504, -3.091891, 0.915943, 7.567622, -2.720475, 0.418013, -24.10618, 1.707174, 8.557309, 19.974217, -5.321524, 2.642626, -9.497962, -6.070517, 2.264403, 9.531553, 13.088775, 4.078322, -5.620024, -14.011162, 2.034624, -15.949923, 15.728629, -0.691277, 2.163221, 2.517354, 8.666114, -2.720468, -11.342416, 20.881999, -19.844008, 0.573121, 6.323113, 9.542623, -8.098963, 7.498805, -6.416075, -0.530016, -2.014523, -18.244254, -0.573121, -6.323113, -9.542623, 8.098963, -7.498805, 6.416075, -15.728629, 0.691277, -2.163221, 0.530016, 2.014523, 18.244254, 11.342416, -20.881999, 19.844008, -2.517354, -8.666114, 2.720468, 6.070517, -2.264403, -9.531553, 14.011162, -2.034624, 15.949923, -13.088775, -4.078322, 5.620024, 3.091891, -0.915943, -7.567622, 5.321524, -2.642626, 9.497962, -27.681451, 2.038083, -26.87196, -1.707174, -8.557309, -19.974217, 4.737051, 11.211101, 3.127504, 2.720475, -0.418013, 24.10618, 1.846651, 17.434992, 11.355888, 3.240105, 9.728594, -12.531132, -1.978737, -5.258005, -3.97149, -11.860607, -2.765402, -2.784288, 9.015515, -3.862257, 24.37939, 3.959951, -1.638314, 6.164071, 5.63105, -18.858277, -5.836501, 35.896926, -4.357471, 11.708085, -10.528849, 1.051861, 3.556554, 8.656804, -2.141398, -12.258228, 15.408275, 15.0914, -1.517852, 12.062472, -10.785776, -9.330156, -7.717042, -11.17389, 18.596134, 10.296063, -15.775768, 2.148341, 2.324696, 3.201371, 17.736596]]}, "free_energy": -401.17307071, "key_value_pairs": {"perms_num": 2}, "mtime": 25.59097706918513, "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", [-0.42128, 6.82518, 5.23597, -1.87661, 5.11519, 3.71132, -1.70889, 5.7381, 5.32296, 0.0151, 7.62007, 3.35936, 1.75693, 7.89648, 3.29804, -1.4128, 3.98169, 6.21197, -0.12551, 4.38257, 7.00432, 2.49054, 7.15364, 0.34637, 3.20313, 7.57247, 1.76944, 1.91693, 4.42233, -0.82854, 4.15658, 6.05936, -0.33226, 0.67801, 2.55774, 7.16252, 3.66114, 4.81088, -1.21616, 0.18256, 1.30926, 6.27862, 2.42221, 2.94629, 6.7749, 4.46465, 2.98605, -1.05796, 1.13602, -0.20385, 4.17692, 1.84861, 0.21498, 5.59999, 5.75194, 3.38693, -0.26561, 2.58221, -0.52785, 2.64832, 6.04803, 1.63053, 0.6234, 4.32404, -0.25144, 2.587, 4.76042, 0.54344, 0.71039, 6.21575, 2.25343, 2.23504, -0.04079, 6.20136, 4.57292, -0.97234, 4.85154, 3.70084, -0.8911, 5.30192, 4.83599, 0.47504, 6.1159, 2.42656, 0.4951, 6.78035, 3.3817, -0.16772, 5.2339, 2.603, 1.73794, 6.97819, 3.2598, 1.3884, 5.94498, 1.31713, 0.97124, 5.72269, 4.857, -0.65422, 4.13022, 5.55622, 0.29209, 4.5408, 1.62759, -0.67375, 3.58287, 3.74397, 1.92398, 6.19982, 4.21927, 1.29027, 4.94287, 0.87037, -0.40884, 3.21938, 4.73918, 0.22486, 4.0513, 6.14508, 0.31453, 3.39115, 1.65441, 1.07194, 4.78642, 5.54046, 2.50368, 6.40239, 0.95573, 2.80387, 6.77087, 2.00901, -0.192, 2.90927, 2.79135, 2.19008, 4.26615, -0.05009, 2.95111, 5.64437, 4.17329, 0.21871, 2.18668, 4.77092, 2.11458, 4.30682, 5.61657, 3.72786, 5.88818, 2.09129, 3.55899, 5.55822, 0.31508, 0.90001, 2.8377, 6.2867, 1.27946, 2.65025, 1.0516, 0.46625, 1.88367, 2.81805, 3.43913, 4.53092, -0.34034, 3.05968, 4.71837, 4.89476, 2.22456, 3.0618, 0.32979, 3.8729, 5.48495, 3.12831, 0.78015, 1.8104, 5.63127, 0.61129, 1.48044, 3.85507, 2.14906, 3.10248, 5.99645, 4.12043, 5.18194, 1.17544, 1.38803, 1.72425, 1.77307, 3.2672, 2.5822, 0.4059, 4.53114, 4.45935, 3.15501, 4.11428, 3.31732, -0.19872, 1.53527, 0.59776, 3.93735, 4.02461, 3.97747, 4.29195, 1.83546, 0.96623, 4.99063, 3.04887, 2.42575, 5.07598, 4.74799, 4.14924, 1.20717, 2.41517, 1.1688, 1.72709, 3.36791, 1.64593, 1.08936, 5.0129, 3.78575, 2.20238, 4.04705, 2.82783, 4.31877, 2.95074, 1.42365, 4.62923, 4.99337, 3.2384, 0.39014, 2.6012, 0.39043, 2.68656, 5.23024, 2.0667, 1.11037, 4.50686, 2.13472, 3.34336, 3.84404, 0.58827, 2.56466, 3.86411, 1.25272, 3.5198, 4.37993, 1.16726, 1.37343, 5.31148, 2.51709, 2.24552]]}, "stress": {"__ndarray__": [[6], "float64", [-0.9421451670205273, -1.2147017093709922, -1.0979273989915408, 0.11694893532177549, -0.2607109507011975, 0.03444574042807055]]}, "unique_id": "a94ccda7a76a52d1f991ff5f967c5e6d", "user": "mse-gucc"}, "31": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [17.641144103, 0.0, -0.910153466, 0.0, 17.034391327, 0.0, -0.90983597, 0.0, 16.572186813]]}, "ctime": 20.602622064538533, "energy": -622.86713044, "forces": {"__ndarray__": [[84, 3], "float64", [-0.198566, 0.292474, 0.070892, 0.129418, -0.080099, -0.148684, 0.076625, -0.069852, -0.025027, 0.014543, -0.049341, -0.081211, 0.089731, 0.249614, 0.114208, 0.139556, -0.044884, -0.056349, 0.321318, 0.038109, 0.233225, -0.089731, 0.249614, -0.114208, -0.014543, -0.049341, 0.081211, 0.253012, 0.101298, 0.069461, -0.254383, 0.125155, 0.133548, 0.278928, 0.077326, -0.013072, 0.254383, 0.125155, -0.133548, 0.198566, 0.292474, -0.070892, -0.253012, 0.101298, -0.069461, -0.321318, 0.038109, -0.233225, 0.029859, -0.032685, 0.083013, 0.388483, -0.103832, 0.17364, -0.076625, -0.069852, 0.025027, -0.388483, -0.103832, -0.17364, -0.278928, 0.077326, 0.013072, -0.129418, -0.080099, 0.148684, -0.139556, -0.044884, 0.056349, -0.029859, -0.032685, -0.083013, -0.251035, -0.013994, -0.036728, 0.300136, -0.127862, -0.05304, 0.111169, -0.182529, -0.222211, -0.107821, -0.033384, 0.18239, -0.332609, -0.260678, 0.069019, -0.224359, 0.168252, 0.01615, -0.05655, -0.087935, -0.361973, -0.063156, 0.166364, -0.049553, -0.105627, 0.077502, 0.17022, -0.038568, 0.014596, -0.164531, -0.401842, -0.084877, -0.281111, -0.161515, -0.105117, 0.149094, 0.028391, 0.237957, 0.15785, 0.048807, 0.376646, -0.310272, -0.123722, -0.071492, -0.068181, -0.187317, -0.016997, -0.107002, 0.039739, -0.082659, -0.041633, -0.175405, 0.095362, 0.125768, -0.028391, 0.237957, -0.15785, 0.05655, -0.087935, 0.361973, -0.404382, -0.303515, -0.015651, 0.327362, 0.295658, -0.369523, 0.063156, 0.166364, 0.049553, 0.014014, -0.057333, -0.304028, -0.327362, 0.295658, 0.369523, 0.332609, -0.260678, -0.069019, 0.105627, 0.077502, -0.17022, -0.024101, -0.004046, 0.374284, -0.022734, -0.291646, 0.387949, 0.144538, -0.234275, 0.255007, 0.175405, 0.095362, -0.125768, -0.048807, 0.376646, 0.310272, 0.346798, -0.133683, 0.271352, 0.107821, -0.033384, -0.18239, 0.042012, -0.031959, 0.206992, 0.11951, 0.098801, 0.021821, -0.346798, -0.133683, -0.271352, 0.251035, -0.013994, 0.036728, 0.464013, -0.202444, -0.163354, 0.024101, -0.004046, -0.374284, 0.224359, 0.168252, -0.01615, 0.187317, -0.016997, 0.107002, -0.035853, 0.04599, 0.194094, 0.401842, -0.084877, 0.281111, -0.207519, 0.246015, -0.151201, 0.022734, -0.291646, -0.387949, -0.111169, -0.182529, 0.222211, 0.207519, 0.246015, 0.151201, -0.042012, -0.031959, -0.206992, -0.300136, -0.127862, 0.05304, -0.039739, -0.082659, 0.041633, -0.464013, -0.202444, 0.163354, 0.038568, 0.014596, 0.164531, 0.035853, 0.04599, -0.194094, 0.123722, -0.071492, 0.068181, 0.404382, -0.303515, 0.015651, -0.11951, 0.098801, -0.021821, -0.144538, -0.234275, -0.255007, -0.014014, -0.057333, 0.304028, 0.161515, -0.105117, -0.149094]]}, "free_energy": -622.86713046, "key_value_pairs": {"perms_num": 2}, "mtime": 25.590977070649284, "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", [5.70069, 11.74167, 10.44225, 3.44105, 9.42712, 8.22367, 4.11381, 10.25789, 10.1996, 5.74747, 12.77949, 8.35824, 7.90749, 13.31938, 8.88512, 4.5823, 8.28718, 11.16688, 6.34236, 8.766, 12.40242, 8.82381, 13.31938, 6.77691, 10.98384, 12.77949, 7.3038, 7.38992, 6.79311, 12.55329, 7.26349, 7.63486, 3.01668, 6.73895, 5.25073, 11.20558, 9.46782, 7.63486, 12.64535, 11.03062, 11.74167, 5.21979, 9.34139, 6.79311, 3.10875, 10.38895, 8.766, 3.25961, 7.52615, 3.72216, 8.56926, 8.63131, 4.26847, 10.45194, 12.61749, 10.25789, 5.46244, 8.09999, 4.26847, 5.21009, 9.99236, 5.25073, 4.45646, 13.29026, 9.42712, 7.43836, 12.14901, 8.28718, 4.49515, 9.20515, 3.72216, 7.09277, 6.06024, 11.03161, 9.68892, 4.54415, 9.32962, 8.27112, 5.00927, 9.8599, 9.69999, 6.08517, 11.04189, 7.15371, 6.37556, 11.87206, 8.35768, 5.2425, 9.96138, 7.0925, 7.90797, 12.30304, 8.47912, 7.01422, 10.95675, 6.03869, 7.41321, 10.61679, 10.13228, 5.44397, 8.5146, 10.50981, 5.59046, 9.20109, 5.88447, 5.00442, 7.8798, 8.22573, 8.40865, 11.34861, 9.49799, 6.69927, 9.84434, 5.2373, 5.56158, 7.47605, 9.43963, 6.73176, 8.51774, 11.40399, 5.58943, 7.83918, 5.79436, 7.7191, 9.53254, 10.93764, 8.32266, 11.34861, 6.16405, 8.82333, 12.30304, 7.18291, 5.34282, 7.18906, 7.06409, 7.68539, 9.13765, 4.56395, 9.71709, 10.95675, 9.62335, 6.41183, 6.37481, 9.47483, 9.04592, 9.13765, 11.09808, 10.35575, 11.87206, 7.30435, 9.3181, 10.61679, 5.52976, 7.63213, 7.18327, 11.55484, 6.62544, 7.07151, 5.05561, 6.19819, 6.07295, 7.09534, 9.01221, 9.53254, 4.72439, 10.03203, 9.84434, 10.42473, 7.57764, 7.71337, 4.074, 10.64614, 11.04189, 8.50832, 7.30602, 5.98932, 10.59831, 6.71434, 5.65997, 8.30948, 9.15366, 7.71337, 11.58803, 10.67106, 11.03161, 5.97311, 6.96737, 6.00651, 5.85888, 9.09918, 7.18327, 4.10719, 11.48881, 9.96138, 8.56954, 9.99954, 8.51774, 4.25804, 7.89633, 4.75513, 8.45736, 11.14085, 9.20109, 9.77756, 8.49571, 5.19485, 9.88587, 10.10586, 7.07151, 10.60642, 11.72203, 9.8599, 5.96204, 8.2356, 5.19485, 5.77617, 9.42529, 5.98932, 5.06373, 12.18716, 9.32962, 7.39091, 11.14188, 7.83918, 9.86768, 9.76394, 6.00651, 9.80316, 11.28734, 8.5146, 5.15222, 8.83497, 4.75513, 7.20467, 11.16972, 7.47605, 6.2224, 11.38849, 7.18906, 8.59795, 10.01696, 5.65997, 7.35256, 10.53312, 6.07295, 8.56669, 10.31948, 6.37481, 6.1872, 11.72688, 7.8798, 7.4363]]}, "stress": {"__ndarray__": [[6], "float64", [3.367918324326606e-05, -0.0011507033469752152, -0.000791379666598116, -0.0, -0.0007108142668012148, -0.0]]}, "unique_id": "28e8af30f2f6cf15874f759448d6e5a8", "user": "mse-gucc"}, "32": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [16.926630352, 0.132526121, -0.20651308, 0.132237338, 18.246889818, 0.351268542, -0.206453923, 0.350870403, 16.949870992]]}, "ctime": 20.602622093960232, "energy": -618.22521159, "forces": {"__ndarray__": [[84, 3], "float64", [-0.098418, -0.167405, -0.144013, -0.227831, -0.122574, 0.138805, -0.192488, -0.065572, 0.049602, 0.121941, -0.178529, -0.018751, 0.12817, 0.189645, -0.110007, 0.016995, -0.130797, -0.14066, -0.313137, 0.178391, 0.203505, -0.211211, 0.012768, 0.289423, -0.008064, 0.029405, -0.070332, -0.123661, 0.15993, -0.154254, -0.169645, 0.060011, 0.131042, -0.150423, 0.084494, -0.243021, -0.239898, -0.137522, -0.267671, -0.016735, 0.153667, -0.028883, -0.114697, -0.110197, -0.175556, 0.231315, 0.101786, -0.20637, 0.057673, 0.235528, -0.107911, -0.18704, -0.022325, -0.039132, 0.001077, -0.022482, 0.044662, 0.405178, -0.152767, -0.063027, 0.043687, 0.196771, 0.129341, 0.099951, -0.068991, -0.161231, 0.03561, 0.105431, -0.092422, -0.037575, 0.153505, 0.002678, 0.011959, -0.083315, -0.097279, 0.067584, -0.258918, -0.273704, 0.108848, -0.236446, 0.119625, 0.346804, 0.129956, 0.270708, 0.155025, -0.226065, -0.097765, 0.407174, 0.143183, 0.002436, -0.183923, 0.186041, -0.176894, 0.038044, 0.085769, -0.068477, -0.014208, -0.13538, 0.320432, -0.219397, 0.210036, 0.119414, -0.148413, -0.079666, 0.10237, -0.146345, -0.168864, 0.232689, 0.256112, -0.100241, 0.149193, 0.254865, -0.197602, 0.188098, 0.106576, 0.33383, -0.081935, 0.239531, -0.202114, 0.059444, 0.247295, 0.363353, -0.482316, 0.339823, 0.055059, -0.114314, -0.51231, -0.404476, -0.60834, -0.325112, 0.354784, 0.130371, -0.224228, 0.116958, -0.053059, 0.034457, 0.220946, 0.068707, 0.215807, -0.279041, 0.008372, -0.029473, -0.174252, -0.006066, 0.172407, -0.140499, -0.253756, -0.004601, -0.03078, -0.479072, -0.668785, -0.131944, -0.556461, 0.223535, 0.14258, -0.425567, -0.205123, 0.492702, -0.087604, -0.162086, 0.41589, -0.157362, 0.084641, -0.21835, 0.255771, 0.080639, 0.031851, 0.233738, 0.014686, -0.074601, 0.094099, 0.445994, -0.012264, 0.411176, 0.420498, 0.007835, 0.142034, -0.144243, -0.118419, 0.358571, -0.204379, 0.096237, -0.055647, 0.335204, 0.03168, 0.003143, 0.24716, -0.039538, -0.459219, -0.107197, -0.017369, 0.359324, 0.179587, -0.010683, 0.347515, -0.072932, -0.093513, -0.033165, -0.008695, -0.001062, 0.338351, -0.003234, -0.043473, 0.079999, 0.117384, -0.090196, 0.353829, -0.219762, -0.146404, -0.025808, 0.011722, -0.092485, -0.020852, 0.014833, -0.302999, 0.128274, -0.267566, 0.068845, 0.026251, -0.484115, 0.428151, 0.018587, -0.347013, -0.198007, -0.151354, -0.10455, 0.101014, 0.08196, -0.014391, 0.141501, 0.006757, -0.056339, -0.227898, 0.044026, 0.116449, 0.001016, 0.395733, 0.25336, 0.445818, -0.000975, 0.433734, 0.495008, 0.065211, -0.199229, -0.185473, 0.013277, 0.117738, 0.011562, 0.182443, -0.072601, -0.871438, 0.089246]]}, "free_energy": -618.37934396, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977071484865, "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", [5.77142, 12.65354, 11.1878, 3.56277, 10.50935, 9.14213, 4.50316, 10.87726, 11.17138, 5.78627, 13.65997, 9.15071, 7.90392, 14.31668, 9.18514, 3.5626, 8.27243, 9.20062, 8.61996, 13.5689, 11.16735, 4.49189, 7.84904, 11.16558, 10.69253, 13.09248, 10.88472, 5.66577, 5.98163, 10.91455, 11.02775, 11.36819, 12.24403, 7.39467, 6.27374, 12.30554, 12.77045, 11.6379, 9.38746, 7.71475, 4.51059, 9.36127, 12.56983, 10.28295, 11.13517, 8.88843, 5.16484, 11.1458, 12.32084, 11.15362, 5.90575, 7.99659, 5.084, 5.9198, 9.49329, 6.20866, 4.73641, 13.25612, 10.25413, 7.71418, 11.72338, 9.31636, 4.72001, 9.157, 4.50962, 7.74534, 12.48064, 7.76596, 6.18314, 11.22333, 6.00098, 6.16504, 6.21778, 11.94481, 10.45896, 4.60955, 10.18306, 9.12437, 5.30138, 10.64064, 10.45392, 6.03595, 11.92542, 7.89698, 6.406, 12.7425, 9.112, 5.22735, 10.76707, 7.90117, 7.96181, 13.22226, 9.13287, 6.82384, 11.92581, 6.70997, 7.61704, 11.70606, 10.94338, 5.95889, 9.36698, 10.95302, 5.4772, 10.03101, 6.70526, 4.62459, 8.55954, 9.13174, 8.60012, 12.71954, 10.47286, 6.47273, 10.74699, 5.93728, 5.3122, 8.09707, 10.48544, 7.13838, 9.38053, 11.61061, 5.51746, 8.60443, 6.76939, 7.98597, 10.57878, 11.60342, 8.18728, 12.35126, 6.77193, 8.74569, 12.79465, 7.94629, 5.27227, 7.93377, 7.9488, 7.45857, 10.03819, 5.21715, 10.10924, 12.25098, 10.46686, 6.25166, 6.8225, 10.48785, 9.34332, 10.14943, 11.7438, 10.08807, 12.2716, 7.97956, 9.21539, 11.61181, 6.00866, 7.98678, 8.23643, 11.76513, 6.54963, 7.8656, 6.00116, 6.20258, 6.81517, 7.98566, 8.83451, 10.49831, 5.19683, 10.51361, 10.99232, 11.3429, 7.4894, 8.58957, 5.20752, 10.67835, 11.91397, 9.12444, 7.55661, 6.85665, 11.37236, 6.74671, 6.38456, 9.13597, 9.32235, 8.7297, 11.78057, 10.39174, 11.6197, 6.71609, 6.91188, 6.74689, 6.72647, 8.85763, 8.18376, 5.20763, 11.8714, 11.00992, 9.17521, 9.66879, 9.33875, 5.22649, 7.99548, 5.57025, 9.18231, 11.64121, 10.20611, 10.53058, 8.6726, 6.06491, 10.53343, 10.32425, 8.02662, 11.02798, 11.52269, 10.67914, 6.48732, 8.17852, 6.00605, 6.49205, 9.2921, 6.81321, 5.63617, 12.17549, 10.18087, 7.84898, 11.28925, 8.77562, 10.30774, 9.91085, 6.87219, 10.30408, 11.10562, 9.35717, 5.63551, 8.85756, 5.56515, 7.856, 11.49844, 8.1316, 6.5284, 11.42, 8.12239, 9.03825, 10.08206, 6.39586, 7.89049, 10.56894, 6.93305, 9.03982, 10.57802, 6.82611, 6.5298, 11.74962, 8.76249, 7.88636]]}, "stress": {"__ndarray__": [[6], "float64", [8.139552051064357e-05, 0.00122903428650505, 0.0003151650033114751, 0.0005905091783998151, -0.0003379589946392008, -3.6631417059808843e-05]]}, "unique_id": "3deca537ce9911b073d14e03efe840e0", "user": "mse-gucc"}, "33": { "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": 20.602622120934495, "energy": -619.97394884, "forces": {"__ndarray__": [[84, 3], "float64", [-0.00125, 0.000633, -0.00338, 5.4e-05, -0.001251, -0.000915, -0.000359, -0.001609, 0.001011, 0.000222, 0.003442, 0.000848, -0.002912, -0.004169, 0.003055, -0.003281, -0.001145, 8.6e-05, 0.000333, 0.000159, 0.000405, 0.001861, 0.001684, -0.00074, 0.000437, -0.00142, 0.002595, -0.001134, -0.003626, 0.000418, 0.00046, 0.001558, 0.000786, 0.00093, 0.001394, 0.000171, 4e-06, 0.001197, 0.003381, 0.00093, -0.000946, -1e-05, 0.002677, -0.00027, -0.000609, -0.001678, 0.00226, -0.002176, -0.003002, -0.00154, -0.000234, -0.000896, 0.002245, -0.001153, -0.003804, -0.00136, 0.002387, -0.0029, -0.002715, -0.000562, 0.000404, 0.00141, -0.000873, 0.00114, -0.000416, -0.000523, 0.002715, -0.003834, -0.002727, 0.002318, 0.003844, 0.000931, 0.002478, 0.000507, -0.001826, 4.4e-05, 0.002229, 0.000485, -0.000269, 0.001741, -7.8e-05, 0.002266, 0.001095, 0.003384, -0.003176, -0.00252, -0.002352, -0.000373, 0.001766, 0.000284, 0.003758, -0.002369, 0.00436, -0.000561, -0.002146, -0.002514, 0.004029, 0.001053, -0.000326, -0.001038, -6.6e-05, 0.000462, 0.001309, 0.001312, -0.002904, -0.001732, 0.003352, 0.001749, -0.002188, 0.000289, 0.00043, -0.000757, -0.000421, -0.000498, -0.000837, -0.002126, -0.003754, 0.00136, 0.001435, 0.003249, 0.000905, 0.004302, -0.002363, -0.001692, 0.000406, -2e-05, 0.003902, 0.00229, 0.006619, -0.00271, 0.001654, -0.001453, -0.003093, -0.003037, -0.004139, 0.001817, 0.004225, 0.001169, -0.001528, 0.001811, -0.000808, -0.00055, 0.002396, 0.000819, 0.003739, 0.001755, 0.006802, 0.000536, -0.002492, -0.000353, -0.000452, -0.00115, 0.005267, 0.002013, -6.6e-05, 0.002004, -0.002052, 0.001249, -0.00938, -0.002631, -0.001316, -0.001431, -0.000354, -0.001209, -0.000272, -0.00024, -0.002339, 0.001978, -0.002019, -0.001081, 0.002149, -0.000614, -0.000423, 0.001426, 0.002977, -0.003281, -0.001296, 0.000785, -0.001302, -0.003665, -0.000945, -0.000498, -0.001384, 0.003068, 0.00169, 0.000143, 0.000627, -0.001951, 0.001551, 0.000708, 0.001307, 0.000797, -0.000778, 0.000537, 0.004051, -0.000648, 0.00083, -0.001691, 0.002944, -0.0003, 0.002595, 7.9e-05, -0.003205, -0.002496, -0.000728, -0.004456, -0.005352, 0.001185, 0.001301, -0.001287, 0.00042, -0.000188, 0.001168, 0.000367, 0.003602, -0.001519, 0.000635, -0.000994, -0.001793, 0.000858, -0.001809, -0.000433, 0.001743, -0.002835, -0.002011, -0.000664, 0.00145, -0.00333, -0.000661, -0.003022, 0.002275, 0.00118, -0.001444, -0.000154, -2.7e-05, 0.001929, -0.002471, -0.00133, -0.004434, 0.001696, 0.00103, 0.00181, -0.0038, -0.000149, 0.00442, -0.000668, -0.004589, -0.001081, 0.005373, -0.000647, 0.004294, 0.00336]]}, "free_energy": -620.09994999, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977072460475, "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", [7.19677, 13.39653, 12.37845, 5.08888, 10.81988, 10.83053, 6.04654, 11.51524, 12.74769, 5.59879, 12.23505, 9.17659, 8.98825, 13.11411, 13.80962, 5.78171, 10.78532, 7.38799, 10.2719, 14.36728, 12.35949, 7.32275, 12.22494, 6.45421, 8.58486, 10.78496, 5.2989, 12.29107, 13.47836, 12.7186, 10.57392, 11.81347, 5.34337, 13.26006, 13.7629, 10.71982, 10.30815, 8.41184, 5.29925, 14.58668, 11.93644, 10.71851, 11.90041, 9.98632, 5.34191, 9.26181, 5.07632, 10.83007, 14.01764, 11.10303, 12.71781, 10.2182, 5.77225, 12.74753, 12.64878, 8.07513, 13.80805, 9.44269, 5.74773, 7.38835, 11.28799, 6.76623, 6.45316, 14.23727, 8.90692, 12.35737, 12.36275, 6.2838, 12.37864, 10.76448, 5.12313, 9.17619, 7.80527, 12.54916, 12.01666, 6.17864, 10.77614, 10.67298, 6.86809, 11.2771, 12.05292, 7.71818, 12.396, 9.4542, 8.30869, 12.82571, 10.63646, 6.47096, 11.57903, 9.34388, 9.63697, 13.27947, 10.6379, 8.44795, 12.41339, 8.25607, 9.1631, 12.54742, 12.87791, 7.56552, 10.02928, 12.54451, 6.71549, 10.76905, 7.9773, 6.59514, 9.32454, 10.60337, 10.24788, 13.32315, 12.00234, 7.8399, 11.57291, 7.1793, 7.24788, 8.89911, 11.77251, 8.80304, 10.04233, 13.20283, 7.11636, 9.36172, 8.22367, 9.61139, 11.17376, 13.21391, 9.76317, 12.84155, 8.2451, 10.37353, 13.28526, 9.46661, 6.90384, 8.6628, 9.40674, 8.92848, 10.76576, 6.35142, 11.75439, 12.81835, 12.00967, 8.10151, 7.72312, 11.77245, 10.97847, 10.71057, 13.12691, 11.76513, 12.98269, 9.40992, 10.7723, 12.26158, 7.42162, 9.66996, 8.84887, 13.20255, 8.17507, 8.67532, 7.5185, 7.77155, 7.46918, 9.40679, 10.43842, 11.30514, 6.31505, 11.95073, 11.4164, 12.48279, 9.07849, 9.33134, 6.73549, 12.60364, 12.87686, 10.64986, 9.27481, 7.67633, 12.54394, 8.30472, 6.971, 10.6037, 10.99603, 9.26734, 13.21337, 11.98182, 12.32611, 8.16678, 8.50311, 7.45725, 8.22418, 10.39692, 8.74495, 6.35161, 13.54096, 11.58617, 10.64939, 11.37609, 10.0144, 6.31403, 9.55664, 6.12648, 10.6727, 13.22409, 10.79687, 12.0088, 10.24568, 6.62715, 12.05256, 12.16348, 8.41622, 12.87641, 12.82459, 11.16553, 8.16608, 9.71696, 6.64064, 7.97751, 10.82895, 7.4599, 7.1788, 13.38208, 10.75669, 9.4092, 13.23722, 9.20829, 12.00034, 11.74569, 7.12446, 12.01613, 12.3903, 10.03549, 7.42011, 10.4117, 6.15598, 9.34389, 12.63049, 8.89589, 8.24345, 13.00623, 8.6414, 10.63614, 11.57504, 7.08838, 9.45351, 12.16604, 7.51698, 10.63591, 11.81748, 7.7769, 8.25458, 13.24108, 9.33903, 9.46484]]}, "stress": {"__ndarray__": [[6], "float64", [9.443403307461368e-05, 9.221205582579927e-05, 8.573336935313244e-05, 1.0485735331483873e-05, 1.4867274737853924e-05, -3.276792291088711e-06]]}, "unique_id": "24910d655ba4b638611eb4f48de710e1", "user": "mse-gucc"}, "34": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [17.030881903, 0.333086064, -0.077208145, 0.331700446, 16.228024283, 0.36443125, -0.075077173, 0.364816732, 15.830859031]]}, "ctime": 20.602622150105784, "energy": -624.31165725, "forces": {"__ndarray__": [[84, 3], "float64", [-0.022794, -0.019108, 0.497291, -0.08161, 0.049178, 0.134051, -0.107922, 0.156477, 0.157169, -0.135842, -0.109674, -0.07215, -0.047226, -0.104597, 0.108034, -0.195502, -0.121041, -0.222081, 0.087839, -0.189495, 0.217241, 0.087928, -0.045608, -0.362183, 0.158936, -0.117598, 0.051401, -0.167264, 0.149944, -0.232864, -0.037789, 0.174831, -0.031223, -0.088019, -0.027494, -0.020932, 0.022584, -0.112892, -0.124346, 0.244651, 0.020728, -0.090611, 0.260805, 0.110998, -0.144515, 0.219459, 0.284862, -0.186512, -0.074685, -0.013643, 0.083091, -0.233751, -0.138921, 0.157429, 0.047664, 0.057316, -0.002491, -0.027567, 0.02074, 0.11524, -0.086028, -0.062874, -0.137435, -0.014826, -0.470007, 0.196759, -0.016383, -0.133939, -0.007286, 0.030253, 0.160637, -0.011598, 0.153673, -0.1229, -0.00075, 0.149827, -0.031746, -0.067742, -0.011734, 0.015652, -0.09438, -0.090166, -0.1847, -0.449008, 0.046017, 0.066988, 0.476851, 0.184083, -0.03959, 0.016484, 0.163724, 0.060189, -0.187389, -0.15089, -0.106471, 0.331923, -0.007874, -0.192527, -0.186762, 0.216203, -0.042762, 0.144833, 0.097374, 0.038003, 0.206278, 0.192748, 0.066808, -0.071992, 0.002807, -0.176743, 0.012951, 0.044136, 0.081151, -0.117336, 0.075926, 0.251569, -0.360994, -0.39959, 0.055867, -0.016585, 0.089489, -0.013475, -0.05853, 0.019442, -0.032914, -0.05805, 0.006522, -0.223438, -0.124216, 0.013275, 0.071314, 0.320398, -0.014269, 0.126357, -0.082291, -0.197852, 0.07438, -0.075781, -0.079037, -0.037808, -0.104536, 0.268608, 0.043848, -0.083038, -0.104111, 0.151005, -0.086972, 0.054302, 0.079972, 0.032284, -0.012032, 0.219179, 0.342852, -0.152561, -0.038089, -0.030136, 0.104739, 0.077625, 0.205224, 0.131725, -0.17034, 0.160496, 0.056393, -0.331174, 0.010689, -0.000112, -0.01058, -0.065045, -0.007676, -0.023118, -0.057653, -0.125294, -0.231911, -0.079661, -0.105106, 0.029573, -0.17344, -0.0366, 0.047437, -0.182223, 0.113396, 0.018894, -0.100983, 0.246253, -0.12485, -0.034029, 0.131413, 0.227342, -0.024858, -0.057719, 0.158009, -0.068115, -0.117315, 0.021906, -0.150998, -0.066848, -0.072275, 0.201741, 0.069004, 0.06326, -0.014171, -0.015073, 0.035053, 0.032382, -0.158318, -0.103875, 0.028861, -0.110151, 0.06229, -0.14485, -0.037268, 0.094827, 0.031191, -0.002676, 0.22899, 0.342771, 0.012619, -0.245478, 0.040461, -0.072115, -0.061905, 0.062766, -0.06876, -0.03976, -0.225117, 0.359959, 0.003862, -0.063893, -0.03298, -0.005292, 0.203301, -0.035004, 0.277589, 0.02707, -0.104026, -0.139469, 0.11985, -0.168825, 0.049477, -0.073248, -0.339387, 0.258371, 0.362152, -0.025563, 0.046423, -0.00189, 0.220179, 0.170265, -0.132155, -0.139817, 0.010895, 0.06353]]}, "free_energy": -624.31165725, "key_value_pairs": {"perms_num": 1}, "mtime": 25.59097707326584, "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", [5.81517, 11.80895, 10.34315, 3.76663, 9.21289, 8.87255, 4.69836, 9.87355, 10.81184, 4.27352, 10.7398, 7.3254, 7.54099, 11.69413, 11.87541, 4.57433, 9.65892, 5.39316, 8.89334, 12.82518, 10.473, 4.34448, 7.4374, 5.78212, 8.10772, 9.80394, 12.79961, 10.92871, 11.7924, 11.01078, 10.97969, 12.72297, 7.23949, 5.82394, 6.55057, 4.2439, 7.41205, 7.72901, 3.34621, 11.96917, 12.19184, 9.08338, 6.23308, 4.79351, 5.62349, 13.11733, 10.20891, 9.29572, 8.04244, 3.60916, 8.84373, 8.51975, 4.46111, 5.06717, 13.45331, 9.61794, 7.1277, 9.20442, 3.46691, 6.99229, 13.17394, 6.56753, 9.08307, 11.2735, 4.46958, 6.7418, 11.89172, 4.72249, 8.94228, 13.40357, 7.34618, 6.98957, 6.4602, 10.94565, 10.1169, 4.85618, 9.2084, 8.7343, 5.53191, 9.66996, 10.13225, 6.36083, 10.93333, 7.59084, 6.9895, 11.25288, 8.75621, 5.13399, 10.06688, 7.45659, 8.31855, 11.72297, 8.79071, 7.10322, 10.9939, 6.38676, 7.77093, 11.00821, 11.05284, 6.23579, 8.41742, 10.60786, 5.37823, 9.30867, 6.04616, 5.31587, 7.77347, 8.58937, 8.89258, 11.75985, 10.17072, 6.67871, 9.90813, 5.55398, 5.91864, 7.28775, 9.7775, 7.3954, 8.39365, 11.33424, 5.37503, 7.73393, 6.04322, 8.20265, 9.63576, 11.71247, 8.42744, 11.46444, 6.41092, 9.03678, 11.86123, 7.62842, 5.61804, 7.14842, 7.39976, 7.61901, 9.27083, 4.80162, 10.39118, 11.24238, 10.21171, 6.7288, 6.13752, 9.72298, 9.59259, 9.10978, 11.34685, 10.547, 11.75713, 7.54438, 9.41221, 10.80635, 5.60333, 8.25206, 7.22758, 11.26448, 6.40281, 6.93555, 5.08873, 6.43363, 5.9932, 7.34266, 8.99604, 9.72296, 4.83351, 10.49174, 9.79126, 10.56808, 7.55244, 7.79547, 4.43724, 11.28757, 11.36399, 8.87835, 7.93585, 6.10081, 10.49518, 6.9699, 5.4576, 8.49093, 9.5991, 7.68644, 11.26263, 10.64947, 10.80107, 6.36191, 6.86894, 5.64131, 5.95031, 8.97704, 7.40859, 4.79736, 12.1463, 10.00628, 8.82271, 9.82408, 8.55488, 4.83693, 8.26411, 4.64934, 8.54968, 11.44617, 9.10042, 9.77978, 8.92976, 5.37659, 9.72299, 10.54804, 6.99811, 10.48085, 11.45474, 9.69708, 6.34285, 8.39809, 5.18614, 5.89116, 9.31078, 6.33163, 5.5671, 12.44396, 9.30853, 7.43145, 11.52441, 7.72739, 9.76804, 10.21763, 5.81559, 9.72933, 11.00577, 8.54916, 5.60494, 9.09452, 4.53774, 7.20706, 11.37107, 7.39326, 6.32926, 12.18678, 6.88396, 8.70164, 10.58737, 5.15975, 7.24877, 11.24509, 5.55569, 8.63771, 10.49898, 6.3257, 6.33181, 12.42713, 7.68224, 7.37416]]}, "stress": {"__ndarray__": [[6], "float64", [0.001022883481586252, 0.000989884622837707, 0.001027096500246223, -1.8780700959782724e-05, -1.1921282430437023e-06, -0.00025560228172317117]]}, "unique_id": "2b8714b146248b70c7db2a894363ffae", "user": "mse-gucc"}, "35": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [15.292568475, 0.0, -0.528623423, 0.0, 17.172208413, 0.0, -0.52976635, 0.0, 16.191118047]]}, "ctime": 20.602622185058998, "energy": -619.09210427, "forces": {"__ndarray__": [[84, 3], "float64", [0.025563, 0.050057, 0.1835, 0.188155, 0.035091, -0.273585, 0.22408, -0.069305, 0.046946, 0.003805, 0.086726, -0.090046, 0.310704, -0.366229, 0.064021, 0.188155, -0.035091, -0.273585, 0.062727, -0.196754, 0.004631, 0.22408, 0.069305, 0.046946, -0.062727, -0.196754, -0.004631, -0.003805, 0.086726, 0.090046, 0.025563, -0.050057, 0.1835, -0.310704, -0.366229, -0.064021, 0.310704, 0.366229, 0.064021, -0.025563, 0.050057, -0.1835, 0.003805, -0.086726, -0.090046, 0.062727, 0.196754, 0.004631, -0.22408, -0.069305, -0.046946, -0.062727, 0.196754, -0.004631, -0.310704, 0.366229, -0.064021, -0.188155, 0.035091, 0.273585, -0.003805, -0.086726, 0.090046, -0.22408, 0.069305, -0.046946, -0.025563, -0.050057, -0.1835, -0.188155, -0.035091, 0.273585, 0.026605, 0.196267, 0.03802, -0.124543, -0.046011, 0.156795, 0.077995, 0.079623, -0.0537, -0.317193, -0.00122, 0.069488, 0.09218, 0.055296, 0.112301, -0.067056, -0.023471, -0.314105, 0.08339, -0.06034, -0.025041, -0.042971, 0.609877, 0.142708, -0.243584, 0.204342, -0.171755, -0.267402, 0.0, -0.425406, -0.45855, 0.43345, 0.401196, -0.124543, 0.046011, 0.156795, -0.021834, -0.044752, -0.17708, 0.209424, -0.479728, -0.806183, 0.077995, -0.079623, -0.0537, -0.110028, 0.0, 0.501795, -0.45855, -0.43345, 0.401196, -0.123032, -0.307504, 0.246676, 0.021834, -0.044752, 0.17708, -0.08339, -0.06034, 0.025041, -0.067056, 0.023471, -0.314105, 0.065039, 0.972777, 0.073022, 0.042971, 0.609877, -0.142708, 0.026605, -0.196267, 0.03802, -0.065039, 0.972777, -0.073022, -0.09218, 0.055296, -0.112301, 0.243584, 0.204342, 0.171755, -0.123032, 0.307504, 0.246676, 0.209424, 0.479728, -0.806183, -0.317193, 0.00122, 0.069488, 0.123032, -0.307504, -0.246676, -0.209424, -0.479728, 0.806183, 0.065039, -0.972777, 0.073022, 0.317193, -0.00122, -0.069488, -0.243584, -0.204342, -0.171755, 0.09218, -0.055296, 0.112301, -0.065039, -0.972777, -0.073022, -0.026605, 0.196267, -0.03802, -0.042971, -0.609877, 0.142708, 0.123032, 0.307504, -0.246676, 0.067056, -0.023471, 0.314105, 0.110028, 0.0, -0.501795, 0.08339, 0.06034, -0.025041, 0.45855, 0.43345, -0.401196, -0.021834, 0.044752, -0.17708, -0.209424, 0.479728, 0.806183, -0.077995, 0.079623, 0.0537, 0.021834, 0.044752, 0.17708, 0.243584, -0.204342, 0.171755, 0.124543, -0.046011, -0.156795, 0.45855, -0.43345, -0.401196, 0.042971, -0.609877, -0.142708, 0.267402, 0.0, 0.425406, -0.08339, 0.06034, 0.025041, -0.077995, -0.079623, 0.0537, 0.067056, 0.023471, 0.314105, -0.09218, -0.055296, -0.112301, 0.317193, 0.00122, -0.069488, -0.026605, -0.196267, -0.03802, 0.124543, 0.046011, -0.156795]]}, "free_energy": -619.0924416, "key_value_pairs": {"perms_num": 4}, "mtime": 25.590977074160644, "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", [4.62725, 11.95693, 10.18617, 2.55935, 9.68907, 8.70281, 3.506, 10.09717, 10.62784, 6.61525, 13.42915, 8.67103, 6.3368, 11.79684, 11.58741, 2.55935, 7.48314, 8.70281, 7.92305, 12.8904, 10.40298, 3.506, 7.07503, 10.62784, 6.83975, 12.8904, 5.25951, 8.14755, 13.42915, 6.99146, 4.62725, 5.21527, 10.18617, 8.42601, 11.79684, 4.07508, 6.3368, 5.37537, 11.58741, 10.13555, 11.95693, 5.47633, 6.61525, 3.74306, 8.67103, 7.92305, 4.28181, 10.40298, 11.2568, 10.09717, 5.03465, 6.83975, 4.28181, 5.25951, 8.42601, 5.37537, 4.07508, 12.20345, 9.68907, 6.95969, 8.14755, 3.74306, 6.99146, 11.2568, 7.07503, 5.03465, 10.13555, 5.21527, 5.47633, 12.20345, 7.48314, 6.95969, 5.25874, 11.11557, 9.84911, 3.62103, 9.39526, 8.59409, 4.33292, 9.84366, 9.93283, 5.1647, 11.09827, 7.35099, 5.72979, 11.5362, 8.48666, 4.23725, 9.98058, 7.37309, 6.96094, 12.39409, 8.50427, 5.84916, 11.16353, 6.0759, 6.58461, 11.15197, 10.72131, 5.00407, 8.5861, 10.42656, 4.48574, 9.29591, 6.19773, 3.62103, 7.77695, 8.59409, 7.6839, 11.96444, 9.84914, 5.46287, 10.0382, 5.41163, 4.33292, 7.32854, 9.93283, 6.21583, 8.5861, 11.01259, 4.48574, 7.8763, 6.19773, 7.04331, 9.78402, 11.0939, 7.07891, 11.96444, 5.81335, 7.80186, 12.39409, 7.15823, 4.23725, 7.19163, 7.37309, 6.42411, 9.31094, 4.62175, 8.91365, 11.16353, 9.58659, 5.25874, 6.05664, 9.84911, 8.33869, 9.31094, 11.04075, 9.03301, 11.5362, 7.17583, 8.17819, 11.15197, 4.94119, 7.04331, 7.38819, 11.0939, 5.46287, 7.13401, 5.41163, 5.1647, 6.07394, 7.35099, 7.71949, 9.78402, 4.5686, 9.29993, 10.0382, 10.25086, 6.42411, 7.86127, 4.62175, 9.5981, 11.09827, 8.3115, 6.58461, 6.02024, 10.72131, 5.72979, 5.636, 8.48666, 8.33869, 7.86127, 11.04075, 9.50406, 11.11557, 5.81338, 5.84916, 6.00868, 6.0759, 7.71949, 7.38819, 4.5686, 10.52555, 9.98058, 8.2894, 8.54698, 8.5861, 4.6499, 6.96094, 4.77812, 8.50427, 10.27706, 9.29591, 9.46477, 7.6839, 5.20777, 9.84914, 9.29993, 7.13401, 10.25086, 10.42988, 9.84366, 5.72966, 7.07891, 5.20777, 5.81335, 8.17819, 6.02024, 4.94119, 11.14177, 9.39526, 7.0684, 10.27706, 7.8763, 9.46477, 8.91365, 6.00868, 9.58659, 9.75874, 8.5861, 5.23594, 7.80186, 4.77812, 7.15823, 10.42988, 7.32854, 5.72966, 10.52555, 7.19163, 8.2894, 9.03301, 5.636, 7.17583, 9.5981, 6.07394, 8.3115, 9.50406, 6.05664, 5.81338, 11.14177, 7.77695, 7.0684]]}, "stress": {"__ndarray__": [[6], "float64", [-0.00014198184959559235, -0.0005196867743484177, -0.0014772965534961826, -0.0, -0.0010560196535355662, -0.0]]}, "unique_id": "b119fbb8b2b04fcc5fb6dcae9cc74dc6", "user": "mse-gucc"}, "36": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [10.19074863, 0.0, -0.979801375, 0.0, 13.791805087, 0.0, -0.977060378, 0.0, 11.874067371]]}, "ctime": 20.602622220786486, "energy": -570.85334058, "forces": {"__ndarray__": [[84, 3], "float64", [-2.478676, 2.20572, 0.749385, -5.918954, 1.324633, -0.388936, -2.975808, 0.83656, 2.539049, -1.219227, 2.671891, -0.000165, 0.409621, 0.434997, 2.501414, -5.918954, -1.324633, -0.388936, 1.283152, 1.730326, 1.85648, -2.975808, -0.83656, 2.539049, -1.283152, 1.730326, -1.85648, 1.219227, 2.671891, 0.000165, -2.478676, -2.20572, 0.749385, -0.409621, 0.434997, -2.501414, 0.409621, -0.434997, 2.501414, 2.478676, 2.20572, -0.749385, -1.219227, -2.671891, -0.000165, 1.283152, -1.730326, 1.85648, 2.975808, 0.83656, -2.539049, -1.283152, -1.730326, -1.85648, -0.409621, -0.434997, -2.501414, 5.918954, 1.324633, 0.388936, 1.219227, -2.671891, 0.000165, 2.975808, -0.83656, -2.539049, 2.478676, -2.20572, -0.749385, 5.918954, -1.324633, 0.388936, -4.762605, -0.576284, -1.935513, 0.261089, -2.050603, -2.63194, 0.288939, 1.428133, 0.508963, -5.24025, -1.049185, -6.448294, -0.475404, 2.120845, 5.726189, -3.521659, -0.928726, 0.836521, 1.227159, 3.481674, -2.451733, -1.896376, 2.836795, -1.170174, 3.873281, 1.129998, 3.854499, -14.140027, -0.0, -4.089024, -3.828457, -1.684275, -0.597004, 0.261089, 2.050603, -2.63194, 1.839782, 1.37897, 3.694101, -2.102045, -0.386191, -3.87214, 0.288939, -1.428133, 0.508963, 10.526672, -0.0, 9.091793, -3.828457, 1.684275, -0.597004, -5.09289, 3.198848, 3.921467, -1.839782, 1.37897, -3.694101, -1.227159, 3.481674, 2.451733, -3.521659, 0.928726, 0.836521, -8.021928, -1.108301, -2.153866, 1.896376, 2.836795, 1.170174, -4.762605, 0.576284, -1.935513, 8.021928, -1.108301, 2.153866, 0.475404, 2.120845, -5.726189, -3.873281, 1.129998, -3.854499, -5.09289, -3.198848, 3.921467, -2.102045, 0.386191, -3.87214, -5.24025, 1.049185, -6.448294, 5.09289, 3.198848, -3.921467, 2.102045, -0.386191, 3.87214, -8.021928, 1.108301, -2.153866, 5.24025, -1.049185, 6.448294, 3.873281, -1.129998, 3.854499, -0.475404, -2.120845, 5.726189, 8.021928, 1.108301, 2.153866, 4.762605, -0.576284, 1.935513, -1.896376, -2.836795, -1.170174, 5.09289, -3.198848, -3.921467, 3.521659, -0.928726, -0.836521, -10.526672, -0.0, -9.091793, 1.227159, -3.481674, -2.451733, 3.828457, -1.684275, 0.597004, 1.839782, -1.37897, 3.694101, 2.102045, 0.386191, 3.87214, -0.288939, 1.428133, -0.508963, -1.839782, -1.37897, -3.694101, -3.873281, -1.129998, -3.854499, -0.261089, -2.050603, 2.63194, 3.828457, 1.684275, 0.597004, 1.896376, -2.836795, 1.170174, 14.140027, -0.0, 4.089024, -1.227159, -3.481674, 2.451733, -0.288939, -1.428133, -0.508963, 3.521659, 0.928726, -0.836521, 0.475404, -2.120845, -5.726189, 5.24025, 1.049185, 6.448294, 4.762605, 0.576284, 1.935513, -0.261089, 2.050603, 2.63194]]}, "free_energy": -570.8533553, "key_value_pairs": {"perms_num": 4}, "mtime": 25.590977075031933, "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", [2.2005, 10.13337, 7.69577, 0.448, 7.94263, 6.51232, 1.20201, 8.36679, 8.18215, 3.9221, 11.52802, 6.2678, 3.59712, 10.02039, 8.921, 0.448, 5.84917, 6.51232, 5.02217, 11.05309, 7.76628, 1.20201, 5.42501, 8.18215, 4.19152, 11.05309, 3.12799, 5.29159, 11.52802, 4.62647, 2.2005, 3.65843, 7.69577, 5.61657, 10.02039, 1.97327, 3.59712, 3.77141, 8.921, 7.01318, 10.13337, 3.19849, 3.9221, 2.26379, 6.2678, 5.02217, 2.73872, 7.76628, 8.01168, 8.36679, 2.71212, 4.19152, 2.73872, 3.12799, 5.61657, 3.77141, 1.97327, 8.76569, 7.94263, 4.38194, 5.29159, 2.26379, 4.62647, 8.01168, 5.42501, 2.71212, 7.01318, 3.65843, 3.19849, 8.76569, 5.84917, 4.38194, 2.74431, 9.3161, 7.39569, 1.36368, 7.66604, 6.33203, 1.93247, 8.10571, 7.53768, 2.72544, 9.30382, 5.11512, 3.18945, 9.71305, 6.12891, 1.92602, 8.23082, 5.18795, 4.22806, 10.55579, 6.09192, 3.3392, 9.36683, 3.91828, 3.859, 9.37035, 8.14147, 2.49211, 6.8959, 7.95998, 2.17884, 7.57025, 4.10271, 1.36368, 6.12576, 6.33203, 4.82198, 10.15169, 7.28936, 3.01314, 8.27646, 3.34663, 1.93247, 5.6861, 7.53768, 3.54064, 6.8959, 8.38776, 2.17884, 6.22155, 4.10271, 4.25037, 8.05482, 8.43901, 4.39171, 10.15169, 3.60491, 4.98563, 10.55579, 4.80234, 1.92602, 5.56099, 5.18795, 3.84658, 7.58269, 2.57787, 5.87448, 9.36683, 6.97599, 2.74431, 4.4757, 7.39569, 5.36711, 7.58269, 8.31639, 6.02424, 9.71305, 4.76535, 5.35469, 9.37035, 2.7528, 4.25037, 5.73698, 8.43901, 3.01314, 5.51535, 3.34663, 2.72544, 4.48798, 5.11512, 4.96332, 8.05482, 2.45526, 6.20055, 8.27646, 7.54763, 3.84658, 6.20911, 2.57787, 6.48825, 9.30382, 5.77914, 3.859, 4.42145, 8.14147, 3.18945, 4.07876, 6.12891, 5.36711, 6.20911, 8.31639, 6.46938, 9.3161, 3.49857, 3.3392, 4.42497, 3.91828, 4.96332, 5.73698, 2.45526, 7.28767, 8.23082, 5.70631, 5.67305, 6.8959, 2.50651, 4.22806, 3.23601, 6.09192, 7.03485, 7.57025, 6.79156, 4.82198, 3.64012, 7.28936, 6.20055, 5.51535, 7.54763, 7.28121, 8.10571, 3.35658, 4.39171, 3.64012, 3.60491, 5.35469, 4.42145, 2.7528, 7.85001, 7.66604, 4.56224, 7.03485, 6.22155, 6.79156, 5.87448, 4.42497, 6.97599, 6.72158, 6.8959, 2.93429, 4.98563, 3.23601, 4.80234, 7.28121, 5.6861, 3.35658, 7.28767, 5.56099, 5.70631, 6.02424, 4.07876, 4.76535, 6.48825, 4.48798, 5.77914, 6.46938, 4.4757, 3.49857, 7.85001, 6.12576, 4.56224]]}, "stress": {"__ndarray__": [[6], "float64", [-0.2377592364378608, -0.14463933438517446, -0.17977310757173673, -0.0, -0.023801839013827656, -0.0]]}, "unique_id": "d22e1c2de635554569dd700b1552c31b", "user": "mse-gucc"}, "37": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [18.946777095, 0.176327183, 0.027524758, 0.176429304, 19.199371741, 0.061192943, 0.027621656, 0.061141488, 19.208055718]]}, "ctime": 20.602622248969894, "energy": -616.10976657, "forces": {"__ndarray__": [[84, 3], "float64", [-0.003601, -0.025698, 0.020003, 0.116336, 0.002042, -0.035284, 0.082218, -0.045003, -0.058301, 0.110344, -0.08144, 0.015272, -0.016218, -0.095082, 0.023066, 0.096988, -0.041407, 0.021148, -0.031884, -0.041178, -0.126562, 0.111054, 0.102376, 0.060692, -0.051227, -0.104952, 0.048012, 0.147218, 0.069469, 0.024795, -0.006257, -0.126492, 0.055327, 0.061857, 0.002035, -0.110857, 0.054883, -0.032151, 0.03402, 0.031851, -0.091149, 0.014221, 0.035043, -0.064172, -0.019902, 0.084013, 0.010292, -0.038985, 0.012496, 0.034767, -0.055923, 0.041995, -0.040781, -0.050616, 0.013491, 0.002678, -0.075061, -0.011031, -0.064344, 0.053445, 0.025822, -0.08473, 0.04338, 0.024986, -0.0112, -0.165043, 0.094283, 0.003204, 0.010572, 0.059513, -0.017705, 0.047455, -0.031946, 0.07403, -0.069125, -0.03594, 0.086777, 0.022248, -0.041243, 0.057578, 0.033562, -0.085145, 0.042239, 0.021623, -0.056823, 0.041984, 0.006887, -0.011734, 0.062603, 0.015889, 0.058235, 0.005806, 0.106802, -0.11453, -0.024012, -0.014397, -0.046154, 0.088239, -0.010427, -0.128168, -0.049167, 0.00378, -0.105293, 0.120828, -0.095816, -0.04446, 0.033548, 0.079116, -0.156589, 0.102355, 0.089295, -0.072196, 0.051522, 0.019093, -0.151401, 0.004036, 0.024471, -0.056689, -0.040168, 0.048584, -0.110063, 0.075956, 0.007935, 0.002437, -0.002547, 0.053343, -0.044134, 0.084248, 0.063103, -0.046931, 0.067357, -0.008192, -0.088692, 0.069852, -0.000266, -0.011025, -0.012896, 0.073029, 0.004616, -0.061967, -0.104812, 0.097627, 0.052302, -0.046008, 0.126539, -0.020276, -0.121239, 0.024956, -0.118316, -0.001492, 0.047727, -0.12654, 0.024792, -0.017771, -0.00514, -0.0954, 0.076888, -0.02184, 0.057586, 0.075363, 0.056191, -0.055583, -0.057667, 0.1199, 0.040406, -0.013994, 0.001402, 0.043492, -0.098946, -0.018592, -0.061506, -0.08063, 0.095598, -0.000789, -0.030947, -0.033836, 0.03439, -0.119997, -0.018421, -0.027606, 0.079081, -0.065159, -0.071675, 0.055078, -0.078985, -0.010594, 0.151565, -0.04436, 0.013098, -0.035568, 0.12665, -0.003811, -0.065289, 0.071487, 0.038425, -0.030974, -0.043308, -0.022089, -0.01844, 0.074719, 0.072949, -0.082982, -0.145987, -0.111116, -0.047732, 0.133361, 0.039332, -0.177415, 0.045784, 0.024396, 0.013287, -0.050758, -0.010543, -0.000631, -0.003316, 0.013959, 0.013336, -0.031947, -0.165769, 0.039994, 0.098159, 0.020537, 0.07016, 0.016518, 0.091244, 0.098892, -0.008731, 0.028495, 0.063737, 0.04341, -0.007752, -0.081559, -0.163892, 0.145422, 0.008505, -0.044607, -0.107791, 0.047846, 0.073338, -0.041708, 0.054037, 0.014926, 0.176727, 0.026732, -0.077521, 0.033259, -0.03737, -0.072832, -0.070456, 0.116257, 0.033041, 0.033819]]}, "free_energy": -616.21679529, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977077149095, "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", [6.96778, 12.92033, 12.27254, 4.82948, 10.62166, 10.51567, 5.75269, 11.27985, 12.29155, 6.38928, 13.34184, 8.7632, 7.30199, 13.97625, 10.47933, 5.15162, 11.6434, 8.77013, 9.36947, 14.33143, 10.75125, 7.38511, 12.93647, 6.92544, 8.95535, 13.00624, 13.00915, 6.26863, 9.36311, 13.04476, 5.82533, 10.80477, 6.95155, 5.10719, 8.54143, 10.79097, 7.92415, 9.64339, 14.33593, 5.44639, 8.73296, 7.0554, 9.18325, 11.36495, 14.32494, 9.25439, 13.93421, 7.0247, 10.20319, 14.57965, 8.82554, 5.11152, 7.65488, 8.87374, 11.22237, 10.54864, 14.26833, 12.24559, 13.80689, 8.70633, 10.81857, 12.82287, 5.95372, 9.30086, 7.93719, 14.28973, 6.96859, 7.57304, 5.9922, 6.46599, 5.93477, 8.76492, 7.52444, 12.20179, 11.65828, 5.9011, 10.45639, 10.3265, 6.59719, 10.94799, 11.6689, 7.08737, 12.52051, 8.98852, 7.77192, 12.99804, 10.30371, 6.1472, 11.23526, 9.0, 9.31152, 13.32907, 10.27267, 7.97829, 12.39467, 7.69303, 8.93169, 12.10342, 12.36173, 7.11997, 9.64518, 12.3853, 6.53439, 10.41296, 7.71372, 6.04859, 8.88655, 10.30951, 9.92509, 12.46278, 11.31473, 7.82226, 10.98662, 7.24423, 7.06704, 8.57896, 11.34967, 8.36398, 9.65838, 13.33123, 6.36934, 8.86252, 7.6357, 9.29426, 10.92837, 13.32292, 9.40965, 13.01491, 7.60212, 10.10075, 13.49427, 8.93657, 6.12165, 8.07198, 8.97662, 8.69181, 10.34708, 6.42579, 11.23776, 12.13738, 11.37065, 7.77771, 7.42667, 11.40048, 10.79531, 10.40391, 13.25215, 11.59037, 12.93623, 8.92797, 10.49228, 12.17347, 6.79529, 9.31285, 8.37548, 13.26514, 7.49486, 8.08295, 6.82801, 7.10344, 6.8207, 8.97097, 10.04672, 10.82989, 6.28305, 11.67588, 11.04669, 12.21283, 8.63908, 8.90833, 6.30971, 12.05051, 12.23225, 10.17653, 8.95769, 7.33999, 12.23134, 7.92301, 6.61335, 10.2126, 10.69773, 8.91606, 12.96766, 11.64809, 11.972, 7.76007, 8.03301, 7.04451, 7.79234, 9.96987, 8.49272, 6.29193, 12.8538, 11.09254, 10.19021, 10.84132, 9.68461, 6.28163, 9.24887, 6.18336, 10.21476, 12.62606, 10.36183, 11.45388, 9.88897, 6.6313, 11.46782, 11.6106, 8.24137, 12.2, 12.41437, 10.83932, 7.77832, 9.34572, 6.65664, 7.80206, 10.3713, 7.3481, 7.02217, 13.0812, 10.36478, 8.99376, 12.63649, 8.94035, 11.42681, 11.24479, 7.04279, 11.43794, 12.06135, 9.64959, 7.00198, 10.00513, 6.17254, 9.01242, 12.41713, 8.50732, 7.75768, 12.82942, 8.23739, 10.21408, 11.34598, 6.61866, 9.00432, 11.96177, 7.05871, 10.21784, 11.57625, 7.35583, 7.76251, 13.05044, 8.95188, 8.99714]]}, "stress": {"__ndarray__": [[6], "float64", [0.00025718138353201966, 0.00025581449303345124, 0.00040638465918625894, 1.4917206810860988e-05, 3.457171904826737e-05, 0.00012402502784042622]]}, "unique_id": "cabcf17ae151553471e401a274832d4f", "user": "mse-gucc"}, "38": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [19.863648574, 0.0, -0.080476824, 0.0, 19.862925628, 0.0, -0.080983695, 0.0, 19.695450014]]}, "ctime": 20.602622279467074, "energy": -619.8457245, "forces": {"__ndarray__": [[84, 3], "float64", [0.016269, -0.00113, 0.014739, -0.022433, -0.019836, 0.025594, -0.013445, -0.026156, 0.002466, -0.012928, 0.013487, 0.035467, -0.017769, -0.000424, 0.005999, -0.006005, 0.027295, -0.030797, -0.034545, 0.013529, 0.039095, 0.023596, 0.025697, 0.026895, 0.017769, -0.000424, -0.005999, 0.00347, -0.04354, -0.028749, 0.012928, 0.013487, -0.035467, 0.006005, 0.027295, 0.030797, -0.008674, -0.081057, -0.005702, -0.016269, -0.00113, -0.014739, -0.000457, -0.014396, 0.025023, -0.039815, -0.029655, 0.031232, 0.013445, -0.026156, -0.002466, 0.039815, -0.029655, -0.031232, 0.022433, -0.019836, -0.025594, 0.034545, 0.013529, -0.039095, 0.000457, -0.014396, -0.025023, -0.023596, 0.025697, -0.026895, 0.008674, -0.081057, 0.005702, -0.00347, -0.04354, 0.028749, -0.013353, 0.067544, -0.005881, -0.018064, -0.001618, 0.003326, 0.007538, -0.037418, -0.025956, 0.029408, -0.002936, -0.007392, -0.010106, 0.019876, 0.021241, 0.070927, -0.007619, -0.063639, 0.02703, -0.008201, 0.042728, -0.010891, -0.005405, -0.022303, 0.006087, -0.01876, 0.027124, -0.11442, 0.000373, 0.013702, 0.021246, -0.106332, -0.070473, -0.006226, -0.006405, 0.022061, -0.000937, 0.072458, -0.061477, -0.089034, 0.072037, 0.051414, 0.012508, -0.021372, -0.095999, 0.07769, 0.033935, -0.03494, -0.061713, 0.154239, -0.038251, 0.000623, -0.055079, -0.04293, 0.000937, 0.072458, 0.061477, -0.02703, -0.008201, -0.042728, -0.044819, 0.017489, 0.094398, 0.069413, -0.100579, -0.061914, 0.010891, -0.005405, 0.022303, 0.044123, 0.037875, 0.046611, -0.069413, -0.100579, 0.061914, 0.010106, 0.019876, -0.021241, -0.006087, -0.01876, -0.027124, -0.030612, -0.017186, 0.019779, 0.041491, -0.049038, -0.099245, 0.011806, 0.041069, 0.034427, -0.000623, -0.055079, 0.04293, 0.089034, 0.072037, -0.051414, -0.089737, 0.064316, -0.029844, -0.029408, -0.002936, 0.007392, -0.033758, -0.01868, 0.02046, -0.001744, 0.000378, 0.038185, 0.089737, 0.064316, 0.029844, 0.013353, 0.067544, 0.005881, -0.005198, -0.011793, 0.045548, 0.030612, -0.017186, -0.019779, -0.070927, -0.007619, 0.063639, -0.07769, 0.033935, 0.03494, -0.037743, 0.029392, 0.034069, -0.021246, -0.106332, 0.070473, -0.018416, -0.006374, -0.014397, -0.041491, -0.049038, 0.099245, -0.007538, -0.037418, 0.025956, 0.018416, -0.006374, 0.014397, 0.033758, -0.01868, -0.02046, 0.018064, -0.001618, -0.003326, 0.061713, 0.154239, 0.038251, 0.005198, -0.011793, -0.045548, 0.11442, 0.000373, -0.013702, 0.037743, 0.029392, -0.034069, -0.012508, -0.021372, 0.095999, 0.044819, 0.017489, -0.094398, 0.001744, 0.000378, -0.038185, -0.011806, 0.041069, -0.034427, -0.044123, 0.037875, -0.046611, 0.006226, -0.006405, -0.022061]]}, "free_energy": -619.8457245, "key_value_pairs": {"perms_num": 2}, "mtime": 25.59097707927319, "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", [7.08157, 13.27028, 12.4542, 5.09425, 10.82687, 10.45904, 5.81992, 11.59086, 12.40106, 7.33753, 14.19101, 10.45134, 9.47065, 14.8059, 10.83588, 9.04719, 13.13115, 13.45789, 6.62085, 9.90023, 13.59725, 5.80542, 8.32406, 12.20617, 10.31201, 14.8059, 8.7791, 7.25476, 6.66766, 12.52806, 12.44513, 14.19101, 9.16363, 10.73547, 13.13115, 6.15708, 7.29141, 5.70454, 10.48953, 12.70109, 13.27028, 7.16077, 9.36523, 4.93397, 10.71859, 10.28551, 5.83901, 12.51403, 13.96275, 11.59086, 7.21391, 9.49715, 5.83901, 7.10094, 14.68841, 10.82687, 9.15593, 13.16182, 9.90023, 6.01773, 10.41743, 4.93397, 8.89638, 13.97725, 8.32406, 7.40881, 12.49125, 5.70454, 9.12544, 12.52791, 6.66766, 7.08692, 7.65982, 12.54306, 11.87003, 6.19596, 10.70897, 10.4794, 6.71433, 11.24571, 11.86766, 7.63142, 12.4566, 9.30765, 7.96139, 13.28149, 10.48626, 6.79734, 11.3755, 9.2837, 9.48201, 13.75595, 10.4889, 8.42818, 12.46528, 8.08389, 9.05786, 12.44227, 12.58887, 7.19324, 9.94232, 12.65591, 7.01503, 10.64526, 8.03585, 6.53503, 9.22172, 10.44601, 10.08723, 12.93209, 11.57714, 7.99038, 11.33748, 7.267, 6.78121, 8.6583, 11.80607, 8.62859, 9.96283, 12.99321, 6.98934, 9.2503, 8.03222, 9.43476, 11.06582, 13.04022, 9.69543, 12.93209, 8.03784, 10.30065, 13.75595, 9.12607, 6.82519, 8.55847, 9.30418, 8.95241, 10.62647, 6.55778, 11.35449, 12.46528, 11.53108, 7.72617, 7.37838, 11.82451, 10.83025, 10.62647, 13.05719, 11.82128, 13.28149, 9.12871, 10.72481, 12.44227, 7.02611, 9.46648, 8.76846, 12.96765, 7.97331, 8.52779, 7.30936, 7.67453, 7.37115, 9.27237, 10.34791, 11.06582, 6.57475, 11.79228, 11.33748, 12.34797, 8.92875, 9.20419, 6.5547, 12.15124, 12.4566, 10.30733, 9.11107, 7.63895, 12.31651, 7.97585, 6.56779, 10.47391, 10.85391, 9.20419, 13.06028, 12.12284, 12.54306, 7.74494, 8.36171, 7.35697, 8.09297, 10.31619, 8.76846, 6.64733, 12.98532, 11.3755, 10.33127, 11.15408, 9.96283, 6.62176, 9.46989, 6.00161, 10.49043, 12.76764, 10.64526, 11.57912, 10.12977, 6.64469, 11.77021, 11.80936, 8.52779, 12.30562, 13.06834, 11.24571, 7.74732, 9.6529, 6.64469, 7.84476, 10.67159, 7.63895, 7.29846, 13.58671, 10.70897, 9.13558, 12.79333, 9.2503, 11.58275, 11.42096, 7.35697, 11.52201, 12.58943, 9.94232, 6.95906, 10.31277, 6.00161, 9.12455, 13.00146, 8.6583, 7.80891, 12.95747, 8.55847, 10.3108, 11.80681, 6.56779, 9.14106, 12.10814, 7.37115, 10.34261, 12.0565, 7.37838, 7.79046, 13.24764, 9.22172, 9.16896]]}, "stress": {"__ndarray__": [[6], "float64", [-5.0169250353849624e-05, -2.1907697031850235e-06, -2.064691218842182e-05, -0.0, 3.098285130088449e-05, -0.0]]}, "unique_id": "c34e0226ac44dd75abe779b5f9a5904e", "user": "mse-gucc"}, "39": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [17.398609284, 0.891621385, -1.123313695, 0.901628035, 16.810439075, 1.142350353, -1.135320347, 1.131682956, 14.592495137]]}, "ctime": 20.602622311288833, "energy": -620.49480709, "forces": {"__ndarray__": [[84, 3], "float64", [-0.09112, 0.160152, 0.067435, -0.068257, -0.049371, 0.18234, -0.037701, 0.046663, 0.137606, 0.004892, 0.050292, 0.068552, -0.011224, 0.223099, -0.053774, -0.029058, -0.038309, -0.017823, -0.106191, 0.181119, -0.010054, -0.094389, -0.005098, -0.01485, 0.078646, 0.018204, 0.010499, -0.117508, -0.050944, -0.074083, 0.110651, 0.132795, 0.039613, 0.17509, 0.188381, -0.024347, -0.17509, -0.188381, 0.024347, -0.110651, -0.132795, -0.039613, 0.117508, 0.050944, 0.074083, -0.078646, -0.018204, -0.010499, 0.094389, 0.005098, 0.01485, 0.106191, -0.181119, 0.010054, 0.029058, 0.038309, 0.017823, 0.011224, -0.223099, 0.053774, 0.037701, -0.046663, -0.137606, -0.004892, -0.050292, -0.068552, 0.09112, -0.160152, -0.067435, 0.068257, 0.049371, -0.18234, 0.052614, -0.268873, -0.024311, 0.143386, -0.09234, -0.084561, 0.1575, 0.044346, -0.032842, -0.06193, 0.082651, -0.04699, 0.114303, -0.085716, -0.158284, -0.103464, -0.056316, -0.068376, 0.225266, -0.287201, -0.01448, -0.081513, -0.035279, -0.051263, 0.08063, -0.082245, -0.098132, 0.047567, 0.13782, -0.091836, 0.017501, 0.029415, 0.003372, 0.058426, -0.057743, -0.001218, -0.08741, -0.10419, -0.169172, 0.135873, -0.129226, 0.023902, 0.159101, -0.137245, -0.117112, 0.140472, -0.107941, 0.16039, 0.025383, -0.012465, -0.035763, -0.100454, 0.043818, 0.044167, 0.030952, -0.056003, -0.019394, -0.304734, -0.077016, 0.069736, 0.000714, 0.132738, 0.014801, 0.019093, -0.068391, 0.06315, 0.139395, -0.034707, 0.037346, 0.031485, 0.226706, -0.075875, -0.104956, -0.216581, 0.016759, -0.135769, -0.088826, -0.099457, -0.222364, -0.063016, 0.019031, 0.084563, 0.117049, 0.118605, -0.110245, -0.010607, 0.071752, -0.00315, 0.163693, -0.158286, -0.084563, -0.117049, -0.118605, 0.110245, 0.010607, -0.071752, 0.104956, 0.216581, -0.016759, 0.00315, -0.163693, 0.158286, 0.222364, 0.063016, -0.019031, 0.135769, 0.088826, 0.099457, -0.019093, 0.068391, -0.06315, -0.031485, -0.226706, 0.075875, -0.139395, 0.034707, -0.037346, 0.100454, -0.043818, -0.044167, -0.000714, -0.132738, -0.014801, -0.140472, 0.107941, -0.16039, 0.304734, 0.077016, -0.069736, -0.025383, 0.012465, 0.035763, -0.030952, 0.056003, 0.019394, -0.135873, 0.129226, -0.023902, -0.159101, 0.137245, 0.117112, 0.08741, 0.10419, 0.169172, -0.08063, 0.082245, 0.098132, -0.058426, 0.057743, 0.001218, -0.017501, -0.029415, -0.003372, 0.081513, 0.035279, 0.051263, -0.047567, -0.13782, 0.091836, -0.225266, 0.287201, 0.01448, -0.1575, -0.044346, 0.032842, 0.103464, 0.056316, 0.068376, -0.114303, 0.085716, 0.158284, 0.06193, -0.082651, 0.04699, -0.052614, 0.268873, 0.024311, -0.143386, 0.09234, 0.084561]]}, "free_energy": -620.49480709, "key_value_pairs": {"perms_num": 2}, "mtime": 25.59097708036024, "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", [5.94172, 12.75202, 9.99463, 3.79193, 10.43805, 7.76768, 4.46135, 11.17384, 9.77526, 6.04807, 13.71934, 7.91373, 8.15119, 14.43368, 8.23757, 5.20924, 9.4713, 11.0319, 9.03456, 13.46459, 10.06957, 4.36613, 7.89577, 9.61777, 9.1329, 14.31506, 6.28334, 5.62653, 6.14063, 9.90778, 11.27311, 13.64626, 6.72002, 9.54017, 12.56437, 3.68679, 7.62475, 6.26937, 10.92474, 5.8918, 5.18749, 7.89151, 11.53838, 12.69311, 4.70375, 8.03202, 4.51868, 8.3282, 12.79879, 10.93797, 4.99377, 8.13035, 5.36915, 4.54196, 11.95568, 9.36245, 3.57963, 9.01373, 4.40007, 6.37396, 12.70357, 7.6599, 4.83628, 11.11684, 5.1144, 6.6978, 11.22319, 6.08172, 4.6169, 13.37299, 8.3957, 6.84386, 6.39306, 12.03433, 9.2948, 4.88033, 10.27153, 7.88116, 5.35707, 10.7887, 9.27973, 6.41875, 11.99352, 6.78043, 6.70299, 12.83409, 7.96177, 5.57173, 10.92312, 6.72924, 8.22048, 13.36799, 8.01647, 7.24144, 11.9928, 5.57991, 7.76551, 11.7363, 9.81411, 5.78082, 9.46495, 10.08837, 5.792, 10.1968, 5.48376, 5.17087, 8.76568, 7.86838, 8.83788, 12.69812, 9.29842, 6.79564, 10.87948, 4.74355, 5.35837, 8.1912, 9.2386, 7.21736, 9.41694, 10.41517, 5.72341, 8.80411, 5.47357, 8.08713, 10.58524, 10.44052, 8.51398, 12.44316, 5.57139, 9.10835, 13.27663, 6.66054, 5.49236, 8.10074, 6.73384, 7.76342, 10.13844, 4.06674, 10.10863, 11.95049, 9.04154, 6.23267, 6.82731, 9.30746, 9.46366, 10.11832, 10.56339, 10.61616, 12.76752, 6.69082, 9.55097, 11.91511, 4.58055, 7.9979, 8.29536, 10.46123, 6.71407, 8.06044, 4.77622, 6.31465, 6.89294, 6.723, 9.16702, 10.53838, 4.1503, 10.45085, 10.7733, 9.83531, 7.70126, 8.71542, 4.04814, 10.85027, 11.94081, 7.88853, 7.61395, 6.91864, 10.03098, 6.54875, 6.06623, 7.92072, 9.4015, 8.6953, 10.54479, 10.93225, 12.00643, 5.30408, 7.05628, 6.88326, 5.56999, 9.07779, 8.24851, 4.17101, 11.67256, 10.73301, 7.87769, 9.94756, 9.41681, 4.19637, 8.05657, 5.55711, 7.95099, 11.44151, 10.02963, 9.13796, 8.65094, 6.39059, 9.04015, 10.36928, 7.95426, 9.86798, 11.80655, 10.64254, 5.37293, 8.32704, 6.13563, 5.31311, 9.3994, 7.09744, 4.79742, 11.99404, 10.06806, 6.74316, 11.37292, 8.63694, 9.12777, 9.92348, 6.84094, 9.03162, 11.3841, 9.3688, 4.52316, 8.94444, 5.46575, 6.59507, 11.80784, 8.04505, 5.3318, 11.59319, 7.91062, 7.88229, 10.46192, 5.99966, 6.64976, 10.74616, 6.84022, 7.8311, 10.77186, 6.79942, 5.31673, 12.28459, 8.56221, 6.73037]]}, "stress": {"__ndarray__": [[6], "float64", [0.0006999477994130522, 0.0007514152836650854, 0.00023865658444639814, 0.0001805918250483062, -0.0002626988775993004, -4.485148457859709e-05]]}, "unique_id": "9094e88ab3c8fe9c4e52879927d198f0", "user": "mse-gucc"}, "40": { "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": 20.60262234260582, "energy": -623.40661413, "forces": {"__ndarray__": [[84, 3], "float64", [-0.004788, 0.003394, 0.000798, 0.000402, -0.000538, 0.001033, -0.000895, -0.000826, 0.004458, -0.000651, -0.002108, -0.00074, -4.1e-05, -0.002546, -0.00213, -0.003058, -0.003668, 0.003611, -0.001497, 0.005219, -0.000857, 0.00191, -0.001341, -0.000213, -0.000416, -0.001295, 0.00022, 0.000163, 0.003549, 0.002614, -0.004025, 0.000785, -0.003213, 0.002819, -0.001399, 0.003339, -0.002819, 0.001399, -0.003339, 0.004025, -0.000785, 0.003213, -0.000163, -0.003549, -0.002614, -0.00191, 0.001341, 0.000213, 0.000416, 0.001295, -0.00022, 0.001497, -0.005219, 0.000857, 4.1e-05, 0.002546, 0.00213, 0.003058, 0.003668, -0.003611, 0.000895, 0.000826, -0.004458, 0.000651, 0.002108, 0.00074, 0.004788, -0.003394, -0.000798, -0.000402, 0.000538, -0.001033, -0.002658, -0.001066, -0.000129, 0.003827, -0.003512, -0.001975, -0.00088, -0.004317, 0.003982, -0.001004, -0.006911, 0.003654, -0.00607, 0.001555, 0.001268, 0.002346, -0.000531, -0.000842, -0.00189, 0.000792, 0.005676, 0.001464, 0.001683, -0.001189, 0.002087, -0.002571, -0.00368, -0.007211, -0.000908, 0.00044, -8.3e-05, -0.004894, 0.004774, 0.00012, -0.003283, 0.003184, -0.001751, 0.002289, -0.000891, -0.001874, -0.004598, 0.002862, -0.004786, 0.004762, 0.003087, 0.003427, 0.001475, -0.004084, -0.000549, 0.000908, 0.001135, 5.4e-05, -0.00146, -0.00245, -0.003665, 1e-05, -0.001284, -0.000823, -0.001094, 0.001179, -0.001501, -0.000605, -0.004581, -0.004177, -0.000459, 0.000218, -0.001661, -0.000257, 0.000879, 0.002363, -0.001486, -0.003201, -0.00191, 0.004236, -0.005372, -0.005407, -0.001595, -0.004019, -0.001726, 0.004728, 0.000848, -0.001704, -0.001027, 0.003432, 0.001238, -0.00394, 0.001009, 0.004814, 0.002861, 0.002039, 0.001704, 0.001027, -0.003432, -0.001238, 0.00394, -0.001009, 0.00191, -0.004236, 0.005372, -0.004814, -0.002861, -0.002039, 0.001726, -0.004728, -0.000848, 0.005407, 0.001595, 0.004019, 0.004177, 0.000459, -0.000218, -0.002363, 0.001486, 0.003201, 0.001661, 0.000257, -0.000879, -5.4e-05, 0.00146, 0.00245, 0.001501, 0.000605, 0.004581, -0.003427, -0.001475, 0.004084, 0.000823, 0.001094, -0.001179, 0.000549, -0.000908, -0.001135, 0.003665, -1e-05, 0.001284, 0.001874, 0.004598, -0.002862, 0.004786, -0.004762, -0.003087, 0.001751, -0.002289, 0.000891, -0.002087, 0.002571, 0.00368, -0.00012, 0.003283, -0.003184, 8.3e-05, 0.004894, -0.004774, -0.001464, -0.001683, 0.001189, 0.007211, 0.000908, -0.00044, 0.00189, -0.000792, -0.005676, 0.00088, 0.004317, -0.003982, -0.002346, 0.000531, 0.000842, 0.00607, -0.001555, -0.001268, 0.001004, 0.006911, -0.003654, 0.002658, 0.001066, 0.000129, -0.003827, 0.003512, 0.001975]]}, "free_energy": -623.40661413, "key_value_pairs": {"perms_num": 2}, "mtime": 25.59097708159693, "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", [7.17963, 13.39278, 12.38052, 5.07395, 11.04653, 10.84924, 6.09053, 11.48982, 12.76071, 5.63695, 12.06054, 9.00836, 8.92237, 13.31038, 13.73738, 5.23379, 8.85127, 11.04363, 10.28338, 14.40135, 12.38053, 9.52792, 11.44762, 14.68452, 5.47185, 8.12541, 8.95413, 12.28235, 13.50327, 12.76184, 12.31416, 14.23406, 9.01124, 6.63364, 6.2564, 9.14851, 13.36636, 13.7436, 10.85149, 7.68584, 5.76594, 10.98876, 7.71765, 6.49673, 7.23816, 10.47208, 8.55238, 5.31548, 14.52815, 11.87459, 11.04587, 9.71662, 5.59865, 7.61947, 11.07763, 6.68962, 6.26262, 14.76621, 11.14873, 8.95637, 13.90947, 8.51018, 7.23929, 14.36305, 7.93946, 10.99164, 12.82037, 6.60722, 7.61948, 14.92605, 8.95347, 9.15076, 7.81285, 12.56622, 12.01591, 6.13262, 10.80523, 10.69244, 6.88979, 11.27751, 12.03038, 7.68329, 12.52655, 9.4805, 8.30245, 12.91385, 10.64407, 6.53547, 11.5301, 9.3759, 9.65674, 13.35314, 10.64483, 8.44627, 12.51632, 8.2797, 9.14653, 12.62075, 12.91412, 7.61907, 10.04585, 12.47045, 7.07419, 10.64591, 8.25876, 6.21518, 9.19877, 10.67853, 10.25682, 13.36027, 12.01624, 8.06807, 11.34679, 7.52021, 7.24497, 8.89355, 11.72143, 8.7591, 10.05455, 13.23656, 7.12303, 9.27333, 8.27812, 9.58019, 11.28822, 13.59106, 9.77515, 12.94791, 8.28057, 10.38517, 13.40518, 9.48151, 6.46953, 8.42162, 9.32099, 9.0302, 10.64873, 6.78535, 11.76134, 12.86177, 12.03084, 8.01367, 7.75511, 11.74061, 10.96948, 10.77369, 13.23647, 11.89921, 13.27621, 9.37735, 10.77047, 12.22604, 7.52078, 9.59585, 8.904, 13.21468, 8.1033, 8.56252, 7.52944, 7.3479, 7.07394, 9.30656, 10.40415, 11.096, 6.78532, 11.8967, 11.43748, 12.47056, 9.03052, 9.22631, 6.76353, 12.6521, 12.92606, 10.69344, 9.22953, 7.77396, 12.47922, 8.10079, 6.72379, 10.62265, 10.9698, 9.35127, 13.21465, 11.98633, 12.24489, 8.25939, 8.23866, 7.13823, 7.96916, 10.41981, 8.71178, 6.40894, 13.53047, 11.57838, 10.67901, 11.2409, 9.94545, 6.76344, 9.61483, 6.59482, 10.51849, 12.87697, 10.72667, 11.72188, 10.22485, 7.05209, 11.71943, 11.93193, 8.65321, 12.47979, 12.75503, 11.10645, 8.27857, 9.74318, 6.63973, 7.98376, 10.85347, 7.37925, 7.08588, 13.78482, 10.80123, 9.32147, 12.92581, 9.35409, 11.74124, 11.55373, 7.48368, 11.7203, 12.38093, 9.95415, 7.52955, 10.34326, 6.64686, 9.35517, 13.11021, 8.72249, 7.96962, 13.46453, 8.4699, 10.6241, 11.69755, 7.08615, 9.35593, 12.31671, 7.47345, 10.5195, 12.18715, 7.43378, 7.98409, 13.86738, 9.19477, 9.30756]]}, "stress": {"__ndarray__": [[6], "float64", [8.729374663460326e-05, 9.962072715822267e-05, 9.854718758857077e-05, -9.437161798335487e-06, 5.467561994273734e-06, -2.176414232195492e-05]]}, "unique_id": "4ffc4d53745ca4c80ed8b4be4534b6eb", "user": "mse-gucc"}, "41": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [15.140420629, 0.0, -0.48342187, 0.0, 17.053051348, 0.0, -0.478667959, 0.0, 16.136974548]]}, "ctime": 20.602622377923637, "energy": -619.41103136, "forces": {"__ndarray__": [[84, 3], "float64", [0.005852, 0.059608, 0.113489, -0.01517, 0.047008, -0.057568, 0.111679, -0.060995, 0.027193, 0.027772, -0.012317, -0.049231, 0.117365, -0.112348, 0.02244, -0.01517, -0.047008, -0.057568, -0.036149, -0.046706, -0.035168, 0.111679, 0.060995, 0.027193, 0.036149, -0.046706, 0.035168, -0.027772, -0.012317, 0.049231, 0.005852, -0.059608, 0.113489, -0.117365, -0.112348, -0.02244, 0.117365, 0.112348, 0.02244, -0.005852, 0.059608, -0.113489, 0.027772, 0.012317, -0.049231, -0.036149, 0.046706, -0.035168, -0.111679, -0.060995, -0.027193, 0.036149, 0.046706, 0.035168, -0.117365, 0.112348, -0.02244, 0.01517, 0.047008, 0.057568, -0.027772, 0.012317, 0.049231, -0.111679, 0.060995, -0.027193, -0.005852, -0.059608, -0.113489, 0.01517, -0.047008, 0.057568, -0.048897, 0.015601, -0.023919, 0.018263, 0.030757, -0.032813, 0.02189, -0.012715, 2.2e-05, 0.005566, 0.0435, -0.027486, -0.016518, 0.08615, -0.012629, -0.008024, -0.025689, -0.068811, -0.047418, 0.00972, -0.015588, -0.029406, -0.05624, 0.043145, 0.010728, -0.054025, -0.039491, 0.190553, -0.0, -0.01464, 0.029585, 0.007247, -0.089968, 0.018263, -0.030757, -0.032813, -0.055055, -0.023573, -0.047793, -0.028243, -0.050548, 0.044404, 0.02189, 0.012715, 2.2e-05, -0.339643, -0.0, -0.035926, 0.029585, -0.007247, -0.089968, -0.024416, 0.064555, -0.022953, 0.055055, -0.023573, 0.047793, 0.047418, 0.00972, 0.015588, -0.008024, 0.025689, -0.068811, -0.040033, -0.081776, 0.028962, 0.029406, -0.05624, -0.043145, -0.048897, -0.015601, -0.023919, 0.040033, -0.081776, -0.028962, 0.016518, 0.08615, 0.012629, -0.010728, -0.054025, 0.039491, -0.024416, -0.064555, -0.022953, -0.028243, 0.050548, 0.044404, 0.005566, -0.0435, -0.027486, 0.024416, 0.064555, 0.022953, 0.028243, -0.050548, -0.044404, -0.040033, 0.081776, 0.028962, -0.005566, 0.0435, 0.027486, 0.010728, 0.054025, -0.039491, -0.016518, -0.08615, -0.012629, 0.040033, 0.081776, -0.028962, 0.048897, 0.015601, 0.023919, -0.029406, 0.05624, 0.043145, 0.024416, -0.064555, 0.022953, 0.008024, -0.025689, 0.068811, 0.339643, -0.0, 0.035926, -0.047418, -0.00972, -0.015588, -0.029585, 0.007247, 0.089968, -0.055055, 0.023573, -0.047793, 0.028243, 0.050548, -0.044404, -0.02189, -0.012715, -2.2e-05, 0.055055, 0.023573, 0.047793, -0.010728, 0.054025, 0.039491, -0.018263, 0.030757, 0.032813, -0.029585, -0.007247, 0.089968, 0.029406, 0.05624, -0.043145, -0.190553, -0.0, 0.01464, 0.047418, -0.00972, 0.015588, -0.02189, 0.012715, -2.2e-05, 0.008024, 0.025689, 0.068811, 0.016518, -0.08615, 0.012629, -0.005566, -0.0435, 0.027486, 0.048897, -0.015601, 0.023919, -0.018263, -0.030757, 0.032813]]}, "free_energy": -619.41125682, "key_value_pairs": {"perms_num": 4}, "mtime": 25.590977083043175, "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", [4.587, 11.90056, 10.19754, 2.51822, 9.6333, 8.66636, 3.48182, 10.03171, 10.62841, 6.56947, 13.36714, 8.66057, 6.3262, 11.70854, 11.60435, 2.51822, 7.41975, 8.66636, 7.88856, 12.81068, 10.41128, 3.48182, 7.02134, 10.62841, 6.7732, 12.81068, 5.24227, 8.09228, 13.36714, 6.99298, 4.587, 5.15249, 10.19754, 8.33555, 11.70854, 4.0492, 6.3262, 5.34451, 11.60435, 10.07476, 11.90056, 5.45601, 6.56947, 3.68592, 8.66057, 7.88856, 4.24237, 10.41128, 11.17994, 10.03171, 5.02514, 6.7732, 4.24237, 5.24227, 8.33555, 5.34451, 4.0492, 12.14354, 9.6333, 6.9872, 8.09228, 3.68592, 6.99298, 11.17994, 7.02134, 5.02514, 10.07476, 5.15249, 5.45601, 12.14354, 7.41975, 6.9872, 5.21671, 11.06361, 9.84806, 3.57343, 9.33367, 8.5854, 4.29538, 9.78644, 9.91769, 5.09827, 11.04177, 7.3427, 5.68146, 11.47254, 8.47981, 4.17274, 9.92432, 7.35381, 6.91659, 12.32822, 8.49912, 5.77491, 11.11703, 6.05699, 6.53656, 11.08921, 10.71687, 4.96388, 8.52653, 10.40661, 4.40137, 9.24441, 6.17775, 3.57343, 7.71938, 8.5854, 7.64291, 11.89842, 9.84229, 5.39747, 9.98387, 5.37121, 4.29538, 7.26662, 9.91769, 6.15971, 8.52653, 11.04671, 4.40137, 7.80865, 6.17775, 6.99015, 9.71936, 11.11675, 7.01884, 11.89842, 5.81126, 7.74517, 12.32822, 7.15443, 4.17274, 7.12873, 7.35381, 6.37136, 9.26723, 4.59156, 8.88684, 11.11703, 9.59657, 5.21671, 5.98945, 9.84806, 8.29039, 9.26723, 11.062, 8.98029, 11.47254, 7.17374, 8.12519, 11.08921, 4.93669, 6.99015, 7.33369, 11.11675, 5.39747, 7.06918, 5.37121, 5.09827, 6.01128, 7.3427, 7.6716, 9.71936, 4.5368, 9.26428, 9.98387, 10.28235, 6.37136, 7.78583, 4.59156, 9.56348, 11.04177, 8.31085, 6.53656, 5.96384, 10.71687, 5.68146, 5.58051, 8.47981, 8.29039, 7.78583, 11.062, 9.44505, 11.06361, 5.80549, 5.77491, 5.93602, 6.05699, 7.6716, 7.33369, 4.5368, 10.48901, 9.92432, 8.29975, 8.50204, 8.52653, 4.60684, 6.91659, 4.72483, 8.49912, 10.26038, 9.24441, 9.4758, 7.64291, 5.15463, 9.84229, 9.26428, 7.06918, 10.28235, 10.36637, 9.78644, 5.73586, 7.01884, 5.15463, 5.81126, 8.12519, 5.96384, 4.93669, 11.08833, 9.33367, 7.06815, 10.26038, 7.80865, 9.4758, 8.88684, 5.93602, 9.59657, 9.69787, 8.52653, 5.24694, 7.74517, 4.72483, 7.15443, 10.36637, 7.26662, 5.73586, 10.48901, 7.12873, 8.29975, 8.98029, 5.58051, 7.17374, 9.56348, 6.01128, 8.31085, 9.44505, 5.98945, 5.80549, 11.08833, 7.71938, 7.06815]]}, "stress": {"__ndarray__": [[6], "float64", [0.0005218713025424769, 0.0007250449076082288, 0.00046117262629326213, -0.0, -0.0004381040085639977, -0.0]]}, "unique_id": "e17d1aa9f6fca9e870effd0b715a8974", "user": "mse-gucc"}, "42": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [16.79539327, 0.122491964, -0.916795101, 0.130752707, 15.309045932, 0.254167031, -0.925657796, 0.259720666, 14.622263831]]}, "ctime": 20.602622407372678, "energy": -620.56933007, "forces": {"__ndarray__": [[84, 3], "float64", [-0.106964, 0.053299, 0.091631, -0.148441, 0.078222, 0.056757, -0.103202, 0.051934, 0.059398, -0.194018, 0.13558, -0.098849, -0.074611, 0.163742, 0.019543, -0.201964, 0.031815, -0.023573, -0.112844, 0.397284, 0.082458, -0.216486, 0.288633, -0.142107, -0.04358, 0.194105, 0.052913, -0.234157, 0.016163, 0.15167, -0.339742, 0.198115, -0.089436, -0.152185, 0.023231, 0.079749, 0.139374, 0.33103, 0.199146, -0.246493, 0.058804, -0.389319, -0.05427, -0.226705, 0.098352, -0.241264, -0.078522, 0.32195, -0.248852, -0.025026, -0.050422, -0.022986, 0.140227, 0.225714, 0.000718, 0.257165, -0.209147, -0.027292, 0.169253, 0.108137, -0.180869, -0.00546, 0.182663, 0.103193, -0.066802, -0.076403, 0.166185, 0.036811, 0.056161, -0.049762, -0.213773, -0.005496, 0.252228, -0.269417, -0.243892, 0.311915, 0.027568, -0.093824, 0.314719, -0.039832, -0.181396, 0.403154, -0.284469, 0.034337, 0.279912, -0.288173, -0.104817, 0.362846, -0.112004, 0.006337, 0.121268, -0.286885, -0.03484, 0.157758, -0.314695, 0.098176, 0.031932, -0.031076, -0.166856, 0.217312, 0.10419, -0.13234, 0.271907, -0.0447, 0.132161, 0.052998, 0.020431, -0.095609, -0.094112, -0.173536, -0.121732, 0.171129, -0.321148, 0.19776, 0.110455, -0.008928, -0.205866, 0.029544, -0.014769, -0.335505, 0.263956, 0.097895, 0.159669, -0.164875, -0.093307, -0.222195, 0.032023, -0.343852, 0.098753, -0.174336, -0.085954, 0.183929, -0.0212, 0.099476, 0.01823, 0.188754, 0.055921, 0.338365, -0.087396, -0.230023, -0.24954, 0.189357, 0.014418, -0.009252, -0.120993, 0.026755, 0.018493, -0.404174, 0.132255, -0.427028, -0.004256, 0.863616, 0.532964, 0.223305, 0.851997, 0.482721, -0.093842, -0.256817, 0.152769, 0.127993, -0.135226, -0.004905, -0.302684, -0.698154, -0.484961, 0.16191, 0.024499, -0.140119, -0.03545, 0.275401, -0.103336, 0.127826, -0.226117, 0.475453, -0.450017, -0.716085, -0.593562, -0.135557, 0.161243, 0.104714, 0.101811, -0.134288, -0.004487, 0.259545, -0.318963, 0.152867, -0.27803, 0.135351, -0.078494, 0.110126, -0.085053, 0.179574, -0.166338, 0.040142, 0.246754, 0.14197, 0.065874, 0.189131, -0.044235, -0.013755, -0.189759, 0.169003, 0.383381, -0.008227, 0.425566, 0.15652, 0.29766, -0.043468, 0.088208, 0.049983, -0.174203, 0.285241, 0.081903, 0.124989, 0.019898, 0.031029, 0.086939, 0.00988, 0.025932, 0.032571, -0.50943, -0.357612, 0.038521, -0.307152, 0.055045, -0.157465, -0.1177, -0.232643, -0.132994, 0.050712, -0.159617, 0.274592, 0.125491, -0.081665, -0.132982, -0.215346, 0.060776, -0.02622, 0.118104, -0.208012, -0.255741, -0.052577, 0.001368, -0.067981, 0.09852, 0.093639, 0.037225, 0.365494, -0.13362, -0.047997, 0.021828, 0.203727]]}, "free_energy": -620.56933007, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977084112318, "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", [5.32253, 10.87114, 9.57494, 3.32236, 8.66776, 7.70242, 4.1312, 9.2501, 9.48234, 4.90101, 11.37739, 6.1578, 5.70347, 11.93028, 7.89084, 3.702, 9.73849, 6.05082, 7.65726, 12.54611, 7.90664, 6.05583, 11.44907, 4.46669, 7.02364, 10.78616, 10.71506, 4.68311, 7.58259, 10.55076, 4.08479, 8.72897, 4.28548, 3.32635, 6.6263, 7.59241, 8.44782, 11.86553, 9.67782, 5.53802, 9.85127, 3.30826, 4.1257, 5.97461, 9.37939, 6.48656, 7.3637, 11.57119, 4.29298, 6.68376, 4.11062, 7.73953, 9.09085, 11.6656, 8.06891, 11.88868, 4.412, 8.94215, 12.50378, 6.26988, 3.87792, 5.54055, 5.88436, 7.0291, 8.76519, 2.27023, 10.44163, 11.13805, 9.66141, 5.4798, 4.3174, 9.33235, 5.94059, 10.1735, 9.00788, 4.38121, 8.45593, 7.55118, 5.01116, 8.90502, 8.93615, 5.60369, 10.56393, 6.32577, 6.23756, 11.00111, 7.69223, 4.674, 9.28751, 6.24812, 7.74474, 11.48081, 7.72883, 6.48301, 10.61482, 5.01266, 7.26629, 10.13837, 9.8709, 5.40917, 7.60658, 9.74059, 4.97282, 8.54779, 4.88283, 4.38321, 6.88231, 7.49398, 8.37751, 10.96002, 9.08582, 6.0865, 9.3752, 4.11127, 5.00414, 6.35705, 8.85813, 6.76127, 7.5552, 10.53427, 5.04817, 6.98711, 4.84311, 7.69674, 8.83082, 10.60411, 7.9917, 11.01654, 5.06275, 8.63499, 11.46286, 6.43149, 4.75003, 6.15127, 6.15658, 7.21223, 8.57686, 3.34092, 9.85091, 10.42421, 9.06936, 5.98515, 5.13607, 8.8005, 9.05803, 8.30697, 10.24006, 9.90783, 10.65804, 6.53209, 8.96173, 9.98625, 4.51417, 7.69327, 6.43566, 10.13818, 6.34684, 6.41506, 4.33916, 5.90503, 5.19817, 6.25868, 8.64775, 8.95011, 3.70829, 10.03764, 9.01739, 9.61242, 7.2846, 7.07824, 3.61107, 10.48516, 10.24508, 7.68914, 7.35947, 5.34197, 9.42851, 6.41913, 4.67745, 7.41306, 9.05063, 6.88311, 10.16571, 10.15076, 9.95887, 5.30497, 6.71502, 5.2464, 5.08254, 8.64986, 6.61758, 3.64077, 11.32221, 9.06791, 7.66665, 9.49724, 7.77813, 3.69993, 7.79027, 4.23078, 7.42823, 11.03191, 8.30115, 8.85363, 8.36697, 4.63886, 8.67293, 10.06886, 6.17031, 9.51823, 11.03945, 8.86799, 5.25088, 8.00864, 4.72211, 5.04786, 9.02134, 5.44287, 4.32327, 11.63581, 8.40806, 6.47766, 11.08862, 6.90781, 8.82444, 9.7241, 5.01433, 8.74058, 10.69403, 7.73141, 4.44141, 8.57684, 4.20754, 6.26625, 11.07377, 6.5335, 5.16387, 11.39233, 6.20207, 7.59281, 9.97629, 4.62833, 6.31136, 10.54204, 5.02591, 7.53468, 10.24627, 5.38783, 5.10864, 11.65602, 6.94647, 6.42469]]}, "stress": {"__ndarray__": [[6], "float64", [0.0003223489803153668, -0.0003110705733248957, 0.00019265042067951265, -0.00014811101155720973, -0.00027715421273484607, -0.0001596765279674714]]}, "unique_id": "da72b8d89ff5bffb370e9368621817a2", "user": "mse-gucc"}, "43": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [16.194337448, 0.001348022, -0.584207784, 0.004986715, 14.713899876, -0.806510698, -0.584059467, -0.805312992, 15.141422132]]}, "ctime": 20.602622437729572, "energy": -619.36790445, "forces": {"__ndarray__": [[84, 3], "float64", [-0.12332, -0.183498, -0.013404, 0.178887, 0.038408, -0.129401, -0.044046, -0.148387, -0.288208, 0.098965, -0.055315, 0.19542, 0.098165, -0.004644, 0.027964, 0.254984, -0.067146, -0.052384, 0.042939, 0.23066, 0.098153, -0.125521, 0.014016, -0.058421, -0.198426, -0.0033, 0.165466, -0.066069, 0.089123, -0.147497, -0.10493, 0.010015, 0.265374, -0.057551, 0.130181, -0.007045, 0.008465, 0.119671, -0.005623, -0.228248, 0.031073, 0.170907, 0.106993, 0.119723, 0.137896, -0.082637, 0.100323, -0.043993, -0.097496, 0.189207, 0.131069, 0.130755, 0.027384, 0.157987, 0.024182, 0.054495, -0.159726, -0.254036, 0.074719, -0.142297, -0.112536, -0.093213, 0.187848, 0.19308, -0.263605, 0.003031, 0.209692, 0.046363, 0.150091, 0.050646, -0.179655, -0.043961, 0.033601, -0.024108, 0.098418, 0.050568, -0.236134, -0.069755, -0.036878, -0.108125, -0.112089, 0.064498, 0.057103, -0.096655, -0.001854, 0.150639, 0.084952, 0.107257, -0.0573, -0.111942, -0.050399, 0.286967, 0.0668, -0.011161, 0.101945, -0.20102, -0.011462, 0.052332, 0.261935, -0.027987, 0.04534, -0.167611, 0.017223, -0.111975, 0.184865, 0.066757, -0.131701, -0.008798, -0.055534, 0.135489, 0.208021, 0.169777, 0.062495, 0.040559, 0.017278, 0.062097, -0.157851, 0.063273, 0.012346, -0.036436, -0.138529, -0.162359, 0.079779, 0.147317, -0.009157, 0.346104, 0.047502, 0.061549, -0.212493, -0.030303, -0.063988, -0.133524, -0.070618, -0.149402, 0.065384, 0.027201, -0.052346, -0.051394, -0.006696, -0.004948, -0.045895, 0.13306, 0.23929, -0.153266, 0.066377, -0.099905, 0.149021, -0.101023, -0.142061, -0.101986, 0.036648, 0.042904, -0.013046, 0.007647, 0.121289, -0.168827, -0.076854, -0.163144, -0.077754, -0.244473, -0.025497, -0.000705, 0.073731, -0.043097, -0.026474, 0.036412, -0.009181, 0.021292, -0.068186, 0.116237, 0.007994, -0.056616, -0.189251, -0.172873, -0.02654, 0.31449, -0.289867, -0.073488, 0.161548, -0.114319, -0.083789, -0.113899, -0.041005, -0.155285, -0.179243, 0.120177, 0.005871, -0.053869, 0.016557, -0.026382, 0.072306, -0.018127, -0.192118, -0.116156, 0.009744, 0.112716, 0.003134, 0.039976, 0.065859, 0.14797, 0.103962, -0.057192, -0.030644, -0.063466, -0.121122, 0.239215, -0.087398, -0.056274, -0.055393, 0.006973, -0.082154, -0.05828, 0.134703, 0.008521, -0.030036, -0.002855, -0.106334, -0.089086, -0.067119, -0.121202, 0.032461, 0.04334, -0.013437, 0.005278, 0.052752, -0.036013, 0.047743, 0.064225, 0.115695, 0.067345, 0.054482, 0.059143, -0.092938, 0.064746, 0.144647, -0.004778, -0.0343, 0.030132, 0.030502, 0.032731, 0.18297, -0.180954, -0.058129, 0.125931, -0.107468, 0.010585, 0.215647, -0.107323, -0.128099, 0.003705, 0.057138, 0.055755]]}, "free_energy": -619.36790611, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977085142907, "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", [5.23332, 10.08536, 9.30886, 3.12716, 7.88404, 7.58818, 4.01518, 8.49685, 9.38373, 4.78463, 10.49028, 5.8651, 5.61544, 11.0427, 7.60386, 3.50894, 8.87858, 5.87221, 7.54625, 11.5937, 7.67219, 5.95067, 10.48913, 4.21642, 6.95251, 10.03722, 10.3848, 4.44928, 6.7574, 10.43005, 3.95802, 7.88515, 4.03054, 3.10428, 5.81243, 7.55339, 8.55051, 10.85093, 9.39462, 5.64543, 8.7466, 2.98892, 4.0028, 4.98691, 9.23984, 6.2595, 6.53306, 11.46052, 4.15281, 5.75297, 3.96178, 7.27052, 8.37707, 11.48429, 7.86468, 11.09853, 4.33329, 8.95807, 11.52305, 6.14826, 3.47928, 4.89456, 5.75172, 9.31927, 7.70797, 11.47712, 9.30343, 9.86177, 3.19735, 4.78877, 3.1741, 5.86514, 5.81118, 9.32365, 8.76957, 4.18787, 7.64114, 7.41828, 4.84941, 8.08851, 8.79165, 5.47253, 9.66145, 6.09138, 6.12599, 10.08736, 7.42976, 4.49593, 8.42356, 6.06325, 7.64317, 10.52491, 7.4837, 6.37991, 9.67219, 4.80338, 7.12399, 9.28246, 9.61407, 5.19542, 6.77358, 9.62399, 4.80467, 7.66409, 4.69581, 4.15884, 6.06088, 7.39065, 8.26756, 9.96721, 8.7995, 6.01, 8.39469, 3.97338, 4.8275, 5.51954, 8.73099, 6.54372, 6.72036, 10.40929, 4.8666, 6.10456, 4.73239, 7.44247, 8.01709, 10.4671, 7.89625, 10.14106, 4.8591, 8.55904, 10.49633, 6.23385, 4.4493, 5.30953, 6.04043, 7.17946, 7.55737, 3.62943, 9.5123, 9.18941, 8.67757, 5.91268, 4.50632, 8.55562, 8.93785, 7.50048, 10.45979, 9.81338, 9.66992, 6.30744, 8.97812, 9.27705, 4.0801, 7.49485, 5.59627, 10.08761, 6.14931, 5.46661, 4.31002, 5.4189, 4.04704, 6.1069, 8.48393, 7.95243, 3.6119, 9.84657, 8.11635, 9.44431, 7.13392, 6.1078, 3.59114, 10.36297, 9.23233, 7.50126, 7.1267, 4.45529, 9.38385, 6.14614, 3.8094, 7.40171, 8.84035, 6.01266, 10.16667, 10.10962, 9.03897, 5.08451, 6.42626, 4.2829, 5.00582, 8.46281, 5.60071, 3.55568, 11.24109, 8.10409, 7.53385, 9.32813, 6.75558, 3.58928, 7.51857, 3.29093, 7.4296, 10.90989, 7.3798, 8.75125, 8.12284, 3.69012, 8.68952, 9.82374, 5.29477, 9.47876, 10.90995, 7.88466, 5.09938, 7.72495, 3.78211, 5.02219, 8.76405, 4.45633, 4.30164, 11.48289, 7.40692, 6.33409, 10.89101, 5.99611, 8.74998, 9.46089, 4.12883, 8.72302, 10.50193, 6.70682, 4.31959, 8.28786, 3.28749, 6.27756, 10.82395, 5.52306, 5.0973, 11.14825, 5.26357, 7.52515, 9.67385, 3.70511, 6.31748, 10.25704, 4.11992, 7.51529, 9.96434, 4.41965, 5.09535, 11.43463, 5.95412, 6.33633]]}, "stress": {"__ndarray__": [[6], "float64", [0.00016357122966202258, -0.00018316956831729598, 0.00034349521323385926, -0.0005654557607685197, -0.00019130225470832186, 0.0003414355152223178]]}, "unique_id": "23524b57064c7b95f329d945274e318d", "user": "mse-gucc"}, "44": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [15.817330169, 0.426908342, -0.10170153, 0.428993583, 15.849714318, 0.090291374, -0.10603366, 0.093788621, 16.44191036]]}, "ctime": 20.60262246646532, "energy": -616.70905833, "forces": {"__ndarray__": [[84, 3], "float64", [0.077476, -0.077376, -0.007872, 0.091001, -0.060772, -0.047763, 0.015346, -0.077981, 0.064769, 0.043965, -0.015543, -0.041194, 0.016466, 0.149137, 0.046363, -0.097568, -0.006205, -0.08971, 0.041764, 0.095584, 0.031121, -0.110201, -0.025241, -0.094034, 0.033182, 0.075147, -0.055093, 0.130912, -0.047415, -0.022378, -0.065262, -0.003191, -0.0666, -0.110924, -0.039816, 0.11647, 0.153278, -0.163483, -0.018471, 0.158194, -0.142185, -0.040368, 0.195116, -0.076548, -0.038397, 0.028789, -0.257147, 0.150599, 0.034258, -0.073461, -0.336286, 0.270749, 0.107177, 0.115258, 0.109405, -0.02749, 0.097946, -0.070726, -0.198968, 0.079599, 0.080524, 0.062158, -0.049304, 0.074479, -0.048324, -0.169962, 0.09302, -0.07766, 0.065965, 0.124893, -0.136649, 0.080221, 0.058262, -0.000591, 0.026205, -0.015001, 0.090187, 0.013491, 0.107296, 0.098186, -0.017071, 0.048039, 0.020507, 0.034334, -0.050191, -0.073135, -0.061775, -0.006578, 0.006906, -0.077277, 0.01429, -0.057823, -0.046394, -0.124412, 0.301931, -0.272977, 0.004051, 0.158263, 0.252441, -0.016218, -0.075, -0.018265, 0.098765, -0.08677, 0.030697, -0.115601, -0.215573, 0.096394, 0.013037, -0.072029, 0.095221, 0.158341, -0.125433, -0.020472, 0.011453, 0.037311, -0.152633, -0.133417, 0.27875, 0.103307, -0.170376, 0.138929, 0.113527, -0.152682, -0.105388, -0.076335, 0.05202, 0.031281, 0.082686, -0.072746, 0.190733, -0.134268, 0.04067, 0.0301, 0.046204, -0.150353, 0.07949, -0.107984, 0.070041, 0.105098, 0.092055, -0.0126, -0.259724, -0.012766, 0.034429, -0.061646, 0.089682, 0.189793, 0.100076, -0.074251, -0.22388, -0.005638, -0.066083, 0.078524, 0.005082, -0.012449, -0.132013, -0.251017, -0.166118, -0.111946, -0.044559, 0.008284, -0.037353, -0.108532, 0.23377, -0.241026, 0.176907, 0.037334, -0.336317, 0.003839, 0.072614, -0.175195, 0.232633, -0.197409, -0.374306, 0.151023, 0.380005, 0.149677, 0.223803, -0.096781, -0.227796, 0.001688, 0.075344, 0.050827, -0.129939, 0.290342, -0.033723, 0.31093, -0.190598, 0.002294, -0.22638, 0.05287, 0.204419, 0.022295, 0.031923, 0.114367, 0.183677, 0.085535, -0.118708, 0.084931, 0.119366, 0.099864, 0.001631, -0.325741, 0.14881, -0.109782, -0.218893, 0.353263, -0.036182, -0.164108, -0.17158, -0.143064, 0.002361, 0.051512, -0.05418, 0.209956, 0.065516, 0.050116, 0.01596, -0.045756, -0.097496, -0.050901, -0.021113, -0.229638, -0.102093, -0.103745, 0.015412, -0.053178, -0.090061, 0.080542, -0.096396, 0.32417, 0.052582, -0.034989, 0.091237, 0.071939, 0.125651, -0.104143, 0.023789, 0.223994, -0.270364, -0.182751, -0.252899, -0.020692, 0.177599, 0.166467, -0.023076, 0.233265, 0.063005, -0.070139, 0.047089, 0.0592]]}, "free_energy": -616.7478353, "key_value_pairs": {"perms_num": 1}, "mtime": 25.59097708617833, "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", [5.62506, 11.32213, 10.84119, 3.46136, 9.04736, 9.11002, 4.35267, 9.74739, 10.80715, 5.05393, 11.72882, 7.33404, 5.87408, 12.31764, 9.07767, 3.78962, 10.13979, 7.43831, 7.86962, 12.93094, 8.99452, 6.4616, 11.7434, 5.76084, 7.40654, 10.93055, 11.93502, 4.91481, 8.05801, 11.91716, 4.05643, 9.06132, 5.65737, 3.60332, 6.95948, 8.75282, 8.67529, 12.25706, 10.80355, 5.48592, 10.19928, 4.61711, 4.25726, 6.44027, 10.73885, 6.79795, 8.36725, 12.78174, 4.02165, 7.01105, 6.07561, 8.58791, 12.69785, 7.05034, 6.87101, 8.94077, 3.52799, 10.70869, 11.55677, 10.54753, 5.64796, 4.78278, 10.78176, 10.81338, 12.18183, 7.33816, 7.85045, 6.32791, 12.79894, 5.4736, 6.08368, 4.56307, 6.16728, 10.59035, 10.22497, 4.52841, 8.87129, 8.90823, 5.20544, 9.34903, 10.24529, 5.73239, 10.899, 7.57052, 6.41176, 11.38534, 8.89202, 4.76398, 9.66515, 7.58071, 7.93011, 11.84614, 8.86809, 6.62645, 10.78646, 6.30291, 7.55059, 10.45773, 10.93822, 5.61287, 8.05007, 11.06691, 4.98436, 8.88591, 6.20983, 4.6453, 7.32518, 8.84691, 8.60242, 11.34648, 10.18875, 6.06847, 9.66371, 5.3822, 5.16621, 6.79766, 10.22931, 7.02519, 8.05224, 11.74248, 5.06115, 7.33024, 6.29815, 7.98142, 9.10339, 11.28397, 8.07185, 10.81706, 6.49261, 8.69182, 11.69452, 7.51734, 5.27533, 6.75812, 7.65368, 7.15115, 8.81832, 4.60048, 10.06204, 10.77176, 10.08765, 6.14509, 5.57411, 10.17323, 9.29596, 8.69308, 11.34258, 10.20044, 11.26993, 7.49149, 8.99824, 10.22825, 5.65565, 7.90025, 6.7492, 11.77649, 6.06256, 6.53147, 5.39472, 5.96903, 5.56731, 7.6285, 8.61907, 9.20107, 4.7533, 10.34846, 9.42968, 10.74835, 7.20463, 7.33491, 4.86943, 10.63735, 10.54456, 8.71525, 7.53553, 5.74408, 10.73827, 6.45673, 4.96117, 8.8131, 9.31188, 7.25433, 11.45145, 10.2857, 10.29878, 6.29797, 6.62142, 5.45552, 6.34602, 8.50667, 6.88361, 4.86073, 11.40798, 9.40601, 8.68687, 9.40084, 8.04098, 4.8072, 7.80107, 4.57287, 8.76447, 11.22367, 8.69124, 9.95657, 8.45719, 5.05038, 9.99057, 10.24249, 6.54209, 10.73168, 11.09308, 9.17481, 6.26519, 7.9148, 4.98223, 6.29895, 8.92397, 5.67028, 5.51211, 11.73359, 8.69809, 7.48153, 11.2215, 7.27365, 9.9315, 9.86018, 5.3587, 9.98237, 10.63233, 7.99508, 5.52554, 8.53744, 4.55313, 7.54988, 10.98076, 6.8381, 6.26111, 11.41489, 6.56891, 8.712, 9.89438, 4.97907, 7.53307, 10.54432, 5.39513, 8.73825, 10.12122, 5.68318, 6.27362, 11.64432, 7.2806, 7.4858]]}, "stress": {"__ndarray__": [[6], "float64", [0.00045446924549206357, -2.6576345858010916e-05, -0.0002502345838749116, 0.00020432828425404024, -0.0004233615640086614, -0.000514325318009284]]}, "unique_id": "b5edc0ee48aff6bf37dc274d0b53290c", "user": "mse-gucc"}, "45": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [15.888189671, 0.466386098, -0.071010036, 0.468503349, 15.52919878, 0.408348015, -0.074092632, 0.411246638, 16.021501439]]}, "ctime": 20.60262249539574, "energy": -620.66166613, "forces": {"__ndarray__": [[84, 3], "float64", [-0.052705, 0.01384, 0.069844, -0.029024, 0.016837, -0.056755, -0.01839, -0.050565, 0.042103, -0.034661, 0.054226, -0.046403, -0.043041, 0.043364, 0.020151, 0.044892, -0.061446, -0.01149, 0.020046, -0.087577, -0.031225, -0.187621, -0.038692, -0.161168, 0.059814, 0.235481, -0.053662, 0.067577, -0.039892, -0.049411, 0.082716, -0.089472, 0.087876, -0.088771, -0.009044, 0.239244, 0.101773, -0.064739, -0.127966, -0.052369, -0.219829, -0.033409, 0.118601, -0.086796, 0.042286, 0.018074, -0.286205, 0.065497, 0.196504, -0.04598, -0.239745, 0.268132, -0.015975, 0.195103, 0.048065, -0.067367, 0.066447, -0.031434, -0.109225, -0.072868, 0.092528, 0.044442, -0.099011, 0.089663, -0.144641, 0.006511, 0.005053, -0.038638, -0.097436, 0.099591, -0.032144, -0.049081, -0.073157, -0.173108, 0.164326, -0.159511, -0.084539, -0.23041, 0.029168, 0.09135, 0.147898, 0.072353, 0.202482, 0.134861, 0.079323, 0.176685, -0.231138, -0.197265, -0.056778, 0.005147, 0.152158, 0.050028, 0.215402, 0.121679, 0.094107, -0.036522, 0.16275, -0.002573, 0.213389, 0.014148, -0.121306, 0.04665, 0.043955, 0.022561, -0.147969, -0.131936, -0.161083, 0.00821, 0.193815, 0.093901, 0.05399, 0.058983, -0.052232, -0.281235, -0.053375, -0.257216, 0.033629, -0.069408, 0.109403, -0.062229, -0.051648, 0.118631, 0.025764, -0.470179, 0.259567, 0.04007, -0.491004, 0.496888, 0.254882, -0.004147, 0.047383, -0.030847, -0.365671, 0.320085, 0.053985, -0.066446, -0.015443, -0.040317, 0.024138, 0.084486, 0.024843, -0.009116, 0.05957, 0.06088, 0.424414, -0.016296, -0.036871, 0.001673, -0.179339, 0.03184, 0.52717, -0.407096, -0.495218, -0.049129, -0.155804, -0.262034, 0.121121, 0.203706, 0.11365, 0.145948, -0.302372, 0.14137, 0.090115, 0.113306, 0.139786, -0.065343, -0.086391, 0.015848, -0.013237, 0.02463, 0.071758, -0.086735, 0.034181, -0.013309, 0.015446, 0.205626, 0.084832, 0.131616, 0.007912, -0.188675, -0.201438, 0.221065, 0.050033, -0.153882, -0.155664, 0.076044, 0.066609, 0.07646, 0.122544, 0.035446, -0.071235, 0.087386, -0.015676, -0.063779, 0.025261, -0.037595, 0.145919, -0.027078, -0.115434, 0.057113, -0.147215, -0.108488, -0.059371, 0.114071, 0.062606, -0.018679, -0.03851, 0.098324, -0.18367, -0.071004, -0.285964, 0.268355, -0.223185, -0.144074, 0.075468, -0.075571, 0.09309, 0.096588, 0.035849, 0.001295, -0.022273, 0.158619, 0.158482, 0.288224, -0.094209, -0.065243, -0.024333, -0.176642, -0.077084, 0.025592, -0.077881, -0.080229, -0.043538, 0.362761, -0.091895, -0.156165, -0.018634, -0.0236, 0.033044, -0.196379, 0.07034, 0.066795, -0.107036, -0.019828, 0.036769, 0.096489, 0.087608, 0.015236, 0.16749, -0.081054, -0.272793, 0.225129]]}, "free_energy": -620.66166613, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977087891094, "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", [5.69393, 11.43718, 10.69498, 3.53739, 9.12237, 9.04953, 4.42733, 9.86528, 10.71681, 5.1134, 11.73576, 7.20114, 5.95698, 12.38046, 8.91056, 3.84615, 10.1425, 7.31888, 7.95146, 12.98268, 8.82045, 6.53202, 11.73583, 5.61923, 7.42268, 11.0343, 11.85098, 4.98719, 8.22029, 11.88517, 4.12627, 9.00382, 5.57696, 3.63547, 7.03642, 8.71137, 8.72131, 12.36475, 10.69603, 5.56972, 10.14183, 4.50676, 4.26876, 6.58782, 10.75083, 6.93021, 8.41682, 12.7164, 4.19106, 6.91237, 5.99802, 8.80754, 12.60985, 6.8985, 6.87565, 8.82056, 3.42374, 10.77035, 11.72441, 10.49589, 5.59941, 4.89513, 10.9534, 8.99198, 9.67459, 3.57309, 11.09771, 9.85291, 11.78966, 5.7873, 3.87967, 8.9108, 6.23687, 10.68915, 10.10858, 4.59933, 8.93669, 8.85051, 5.2755, 9.44899, 10.1619, 5.79035, 10.90986, 7.44176, 6.47794, 11.42999, 8.76028, 4.82888, 9.68139, 7.48632, 7.9952, 11.88701, 8.7384, 6.67116, 10.78517, 6.16749, 7.59895, 10.58157, 10.85576, 5.66269, 8.17441, 11.01904, 5.05579, 8.85718, 6.14812, 4.67945, 7.38113, 8.84031, 8.66229, 11.43903, 10.10259, 6.1377, 9.61849, 5.28939, 5.18835, 6.89357, 10.2317, 7.07806, 8.16186, 11.64733, 5.18252, 7.31825, 6.29511, 8.0435, 9.22515, 11.18844, 8.11284, 10.74905, 6.40387, 8.76913, 11.63331, 7.42977, 5.35465, 6.7767, 7.69079, 7.19862, 8.74364, 4.47666, 10.16909, 10.90361, 10.06391, 6.11593, 5.59248, 10.26855, 9.31299, 8.80024, 11.25926, 10.1339, 10.98582, 7.50657, 9.01588, 10.11258, 5.65717, 7.93507, 6.92951, 11.4767, 6.32424, 6.60787, 5.59355, 6.03997, 5.62427, 7.69453, 8.71581, 9.1835, 4.5245, 10.52353, 9.59293, 10.87969, 7.27286, 7.27138, 4.85507, 10.71563, 10.58139, 8.68122, 7.52893, 5.81417, 10.7829, 6.37077, 4.81788, 8.91195, 9.30914, 7.34739, 11.38772, 10.31468, 10.18254, 6.32459, 6.72398, 5.4907, 6.41106, 8.63255, 6.79441, 4.87159, 11.52508, 9.39023, 8.68446, 9.51765, 7.90236, 4.80146, 7.89048, 4.56698, 8.85082, 11.33818, 8.71356, 9.91814, 8.50364, 5.07254, 10.02715, 10.28974, 6.60735, 10.75547, 11.16793, 9.08457, 6.26928, 8.00069, 4.94398, 6.37936, 8.99556, 5.62986, 5.60401, 11.77321, 8.65613, 7.49082, 11.29436, 7.31627, 9.95715, 9.87752, 5.44144, 10.02759, 10.7126, 7.89898, 5.52588, 8.60618, 4.52577, 7.64732, 11.0753, 6.75094, 6.31739, 11.4938, 6.55599, 8.74722, 9.98562, 4.94818, 7.61745, 10.61841, 5.39596, 8.78993, 10.22665, 5.62605, 6.35158, 11.73451, 7.21916, 7.5245]]}, "stress": {"__ndarray__": [[6], "float64", [0.0002130476725028991, 0.00015063882275319246, 0.00013640194043705272, 1.9735651856042865e-05, 1.1059954171065134e-05, -9.89840932273826e-05]]}, "unique_id": "e01557c016e3744e4dc98b6260f7f06b", "user": "mse-gucc"}, "46": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [16.832607539, 0.259060366, -0.60448485, 0.259078268, 16.734048053, 0.532804657, -0.607211708, 0.535287428, 17.261852584]]}, "ctime": 20.602622524188966, "energy": -616.7723698, "forces": {"__ndarray__": [[84, 3], "float64", [-0.031345, -0.193606, -0.378021, -0.014358, 0.321715, -0.048881, 0.154671, 0.033139, -0.182948, -0.253637, -0.070702, 0.068873, -0.035767, -0.156225, -0.180374, 0.130915, -0.212097, -0.05462, -0.08439, 0.182698, 0.146665, -0.45252, -0.063082, -0.17602, 0.018023, 0.161742, -0.055088, -0.120039, -0.127416, -0.339637, 0.205394, 0.440822, 0.066011, -0.205543, 0.058488, 0.313107, -0.138827, -0.112481, 0.146504, -0.211838, 0.160443, -0.182124, -0.091834, -0.168133, -0.004444, 0.013137, -0.054748, 0.028698, 0.130272, 0.08234, -0.196997, 0.267075, 0.005241, 0.186491, -0.113484, 0.238695, 0.104819, -0.191594, 0.003493, 0.016042, 0.103492, 0.16872, -0.295295, -0.074247, 0.074254, 0.097569, -0.18095, -0.084637, 0.053807, 0.118668, 0.089789, -0.093655, 0.188294, 0.200804, 0.084887, -0.067591, -0.21097, 0.412725, -0.087893, 0.167152, 0.073899, 0.016605, 0.097929, -0.046027, -0.320973, -0.000376, 0.488286, -0.348393, 0.312843, 0.146702, 0.109979, 0.069906, 0.058069, 0.276125, 0.135571, -0.569137, 0.227035, 0.208628, 0.441157, -0.078178, 0.116378, 0.176526, -0.254896, 0.043541, -0.41036, 0.025654, -0.494585, 0.04822, 0.078961, 0.169317, -0.106392, -0.229333, -0.01846, -0.246938, -0.155091, 0.171761, 0.380081, 0.067074, -0.246606, -0.17191, 0.204463, 0.060039, -0.211198, -0.210444, -0.186733, -0.017022, 0.204205, 0.04576, 0.420809, 0.070533, 0.018832, 0.348058, 0.171355, -0.179448, -0.035574, -0.209451, -1.165996, -0.457622, 0.413437, 0.344878, -0.097807, 0.068694, -0.024881, 0.743, -0.117149, 0.283094, 0.152031, -0.021501, 0.072884, 0.105414, 0.01135, 0.11828, -0.070602, -0.039443, -0.18555, -0.176488, 0.318058, 0.165524, -0.079118, -0.07741, -0.048368, -0.129065, 0.181802, 0.045419, 0.218488, 0.107338, -0.185485, -0.182552, -0.103527, -0.261649, -0.166994, 0.05911, 0.187028, -0.161283, -0.367019, 0.13634, 0.126163, -0.147001, 0.049008, 0.135324, 0.175413, -0.146795, 0.168986, 0.041082, 0.245225, 0.060569, -0.219491, -0.038472, -0.369035, 0.099402, -0.067462, 0.350988, -0.14099, 0.141768, -0.059941, 0.277389, 0.02478, 0.083896, -0.002701, 0.142877, 0.099902, 0.160463, 0.18179, 0.135147, -0.288484, -0.044965, -0.247624, 0.035671, -0.163124, 0.460286, 0.079885, 0.486612, -0.499164, -0.349203, -0.026548, -0.066872, -0.187344, -0.097271, 0.031816, 0.006567, 0.187739, -0.303588, 0.590755, 0.117931, 0.002132, -0.036368, -0.301881, 0.320175, 0.104954, -0.129878, -0.139618, 0.288484, -0.385169, -0.399845, 0.1584, -0.19231, 0.099714, -0.040913, -0.347413, 0.004883, 0.152538, 0.134433, -0.044538, 0.033798, -0.494204, 0.540282, -0.061406, -0.169306, -0.243154, 0.216045, 0.15138, -0.249625]]}, "free_energy": -616.78332123, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977089257297, "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", [5.62698, 12.04808, 11.09458, 3.53508, 9.67381, 9.34598, 4.37614, 10.40549, 11.0952, 5.19982, 12.34421, 7.54307, 6.0124, 13.0075, 9.30207, 3.92929, 10.72813, 7.62373, 8.00235, 13.54895, 9.18439, 6.59806, 12.31478, 5.96915, 7.35353, 11.79954, 12.23733, 4.97914, 8.80655, 12.26961, 4.27706, 9.45052, 5.93738, 3.63689, 7.60053, 9.11688, 8.76172, 13.01248, 11.04034, 5.72239, 10.60229, 4.88399, 4.33455, 7.14289, 11.15112, 6.84846, 8.94086, 13.1477, 4.38633, 7.43049, 6.36191, 8.91049, 13.18203, 7.34196, 7.2881, 9.58702, 3.85811, 10.70116, 12.16815, 11.23425, 5.52425, 5.37933, 11.10571, 7.12144, 7.38888, 3.9521, 11.8398, 12.18893, 9.30291, 7.33928, 5.47454, 12.36839, 6.18904, 11.29983, 10.50396, 4.60799, 9.52236, 9.1867, 5.24936, 10.0328, 10.53393, 5.85347, 11.51174, 7.82018, 6.51054, 12.0395, 9.13555, 4.90325, 10.25482, 7.83486, 8.0285, 12.45904, 9.14414, 6.75363, 11.39078, 6.55797, 7.54374, 11.24246, 11.29917, 5.6497, 8.75799, 11.39447, 5.19878, 9.40524, 6.54318, 4.67607, 7.95933, 9.21819, 8.66023, 12.04978, 10.5221, 6.29233, 10.1662, 5.70184, 5.22732, 7.46085, 10.60565, 7.03422, 8.77601, 12.06243, 5.3447, 7.88816, 6.71438, 7.95546, 9.90269, 11.71487, 8.18819, 11.4126, 6.78958, 8.84185, 12.19677, 7.86609, 5.36775, 7.35848, 8.09324, 7.40823, 9.3643, 4.93241, 10.14217, 11.4892, 10.56377, 6.15705, 6.16273, 10.63494, 9.23258, 9.42053, 11.70482, 10.2251, 11.60293, 7.97527, 9.14903, 10.69584, 6.14226, 7.90934, 7.54291, 11.96892, 6.4671, 7.16474, 6.01693, 6.17748, 6.2584, 8.12497, 8.82619, 9.62833, 5.2982, 10.29398, 10.10562, 11.09887, 7.37375, 7.75012, 4.97094, 11.02555, 11.43404, 9.23178, 7.50936, 6.16727, 11.51751, 6.66311, 5.69305, 9.31026, 9.19988, 7.97303, 11.83009, 10.39555, 10.77092, 6.89869, 6.89754, 6.1679, 6.86108, 8.8352, 7.33923, 5.27878, 11.64622, 10.01573, 9.24605, 9.65318, 8.5103, 5.33908, 7.9686, 5.21261, 9.31874, 11.25789, 9.34373, 10.44262, 8.5853, 5.60261, 10.55832, 10.25016, 7.22997, 11.21966, 11.27303, 9.65292, 6.87125, 8.19646, 5.58328, 6.85732, 9.20501, 6.24987, 6.05596, 11.89348, 9.26026, 8.11522, 11.22539, 7.90955, 10.5014, 9.89165, 6.03431, 10.50758, 10.87542, 8.53272, 6.13104, 8.72897, 5.1909, 8.09438, 11.25434, 7.36243, 6.89236, 11.55408, 7.14879, 9.31228, 10.12982, 5.55575, 8.09738, 10.69115, 6.01086, 9.28381, 10.4228, 6.24588, 6.87058, 11.85101, 7.8049, 8.12913]]}, "stress": {"__ndarray__": [[6], "float64", [-0.0014094326247704539, -0.0016287093233809844, -0.0013785309130882057, -8.205087896886131e-05, -0.0002292818377393215, 0.0001392917591623367]]}, "unique_id": "eb78a8113f21795553ff91e76264a675", "user": "mse-gucc"}, "47": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [18.700771729, 0.076915284, -0.076030593, 0.076901879, 18.637981123, 0.057770092, -0.076026132, 0.057731102, 18.598748268]]}, "ctime": 20.60262255228855, "energy": -618.15347998, "forces": {"__ndarray__": [[84, 3], "float64", [-0.020427, 0.010503, 0.006493, 0.032138, 0.011578, -0.026525, 0.081441, -0.038394, -0.101438, 0.032969, 0.008737, 0.017532, 0.043453, -0.03112, 0.04322, 0.105993, -0.012038, 0.042512, -0.002201, 0.066263, 0.024685, 0.013348, 0.067472, -0.068019, 0.024536, 0.08112, 0.091815, 0.010845, -0.01523, 0.018116, 0.119244, -0.010053, 0.094047, -0.082688, -0.03299, -0.065959, 0.027424, -0.068702, -0.014806, -0.083883, 0.077919, -0.07667, -0.034916, -0.040423, -0.015046, -0.005368, 0.136136, 0.109041, -0.164095, -0.01599, 0.083232, -0.110255, 0.074629, -0.109001, 0.074346, 0.154473, -0.006715, -0.029154, -0.0846, 0.204682, -0.129909, 0.024688, -0.128632, -0.072742, 0.082604, 0.069164, -0.104842, -0.018932, 0.05904, -0.107373, -0.006668, 0.071259, -0.057282, -0.037432, -0.029848, -0.021445, -0.027466, 0.062591, -0.059937, 0.004299, -0.146628, -0.244054, -0.103321, -0.001457, -0.038128, 0.060371, 0.140492, 0.024077, 0.192379, 0.030515, 0.100255, -0.128308, -0.104963, -0.071987, 0.070104, 0.017679, -0.065453, -0.105255, -0.047964, 0.048709, 0.018326, -0.149942, 0.006925, -0.025185, -0.157892, 0.063713, -0.001479, -0.10215, -0.061135, 0.21869, 0.055965, -0.045374, 0.061481, 0.147323, 0.04001, 0.136376, 0.11394, 0.094108, -0.021587, -0.053975, 0.094119, -0.003434, 0.09108, 0.093606, -0.031791, 0.119606, 0.215279, 0.075213, -0.026977, -0.060969, -0.163577, 0.030333, 0.063426, -0.241096, 0.070963, 0.389377, 0.122424, 0.026075, 0.194263, -0.154236, 0.094253, -0.025173, -0.085428, -0.044427, 0.180805, 0.038871, -0.057913, -0.221177, -0.063702, 0.100474, -0.337784, -0.101443, -0.295828, -0.194995, -0.066362, -0.262981, 0.059015, 0.076096, -0.02658, -0.243836, 0.112381, 0.132165, -0.135635, 0.000499, -0.064717, -0.129041, -0.009428, 0.178201, 0.034989, -0.181966, -0.256756, 0.097929, 0.108563, -0.056076, 0.162659, -0.074697, 0.140593, 0.037005, -0.121429, -0.160454, -0.570796, 0.511812, 0.477728, 0.445525, -0.027443, 0.086534, 0.035208, -0.21893, 0.144928, -0.037109, 0.112643, -0.09867, -0.021545, 0.054728, 0.143235, -0.113763, -0.19042, -0.135926, -0.054009, -0.014939, 0.181417, 0.202397, 0.143679, -0.044971, -0.0271, -0.02073, -0.043163, 0.542695, -0.452258, -0.72762, -0.150078, 0.024755, -0.00506, 0.217838, 0.30502, -0.189274, -0.318979, -0.207848, 0.008174, -0.110466, 0.04464, -0.282835, -0.216896, -0.075781, 0.21608, 0.003477, 0.121347, 0.153292, 0.303859, 0.113412, 0.148825, -0.029226, -0.012077, -0.098271, -0.240389, -0.220846, -0.074046, 0.105389, 0.10702, -0.395321, 0.404939, 0.222258, 0.223767, -0.058518, -0.104716, -0.017317, 0.074786, -0.032199, 0.128599, 0.008011, -0.151563, 0.373151]]}, "free_energy": -618.15357631, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977090745245, "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", [6.7147, 12.59151, 11.8716, 4.61423, 10.32276, 10.12833, 5.48593, 10.98339, 11.86959, 6.18011, 12.98197, 8.38598, 7.00217, 13.59208, 10.11049, 4.94694, 11.35316, 8.41978, 8.96764, 14.24539, 10.15836, 7.48598, 13.00068, 6.72635, 8.48683, 12.31787, 13.00289, 5.98682, 9.28358, 12.94439, 5.2631, 10.34996, 6.63498, 4.70756, 8.21035, 9.9194, 9.96369, 13.48478, 11.88483, 6.85463, 11.28083, 5.53977, 5.57046, 7.52974, 11.79728, 7.83513, 9.46068, 13.94545, 5.25359, 8.24686, 6.83232, 9.93308, 14.14749, 8.28495, 12.02084, 13.44839, 8.25554, 9.12955, 7.68005, 13.95426, 6.77135, 7.12002, 5.69792, 8.18899, 8.39189, 4.57005, 12.79932, 12.8435, 10.23117, 8.34648, 5.98455, 12.76259, 7.29132, 11.86769, 11.28406, 5.67823, 10.12501, 9.9435, 6.3482, 10.60291, 11.30202, 6.88741, 12.1713, 8.60228, 7.55404, 12.65918, 9.93818, 5.93374, 10.9011, 8.59497, 9.06381, 13.17154, 9.96734, 7.77566, 12.11871, 7.31938, 8.64625, 11.77203, 12.06063, 6.73189, 9.29796, 12.13935, 6.17051, 10.12988, 7.22099, 5.75078, 8.56118, 9.894, 9.74825, 12.6001, 11.25848, 7.32319, 10.86116, 6.44074, 6.38733, 8.03969, 11.26222, 8.10697, 9.29859, 12.89054, 6.21832, 8.56461, 7.25786, 9.03581, 10.39705, 12.46218, 9.23153, 12.26086, 7.56972, 9.88736, 13.10311, 8.63212, 6.34762, 8.003, 8.64601, 8.44807, 9.99984, 5.98783, 11.0329, 11.87668, 11.0389, 7.49784, 7.0599, 11.09737, 10.325, 9.97076, 12.39945, 11.41408, 12.60339, 8.59843, 10.15003, 11.51791, 6.89475, 9.06495, 8.015, 12.91549, 7.30807, 7.73572, 6.42971, 7.20124, 6.93791, 8.67438, 9.74971, 10.38855, 6.09658, 11.32751, 10.7159, 11.68081, 8.39727, 8.52992, 5.65133, 12.04308, 12.09076, 9.92903, 8.63321, 6.78512, 12.05751, 7.76664, 6.46288, 9.90986, 10.41836, 8.54271, 12.50673, 11.42655, 11.55086, 7.52086, 7.91015, 6.80081, 7.44041, 9.8504, 8.09006, 5.89887, 12.73422, 10.71763, 9.85379, 10.65219, 9.25287, 6.0072, 9.10854, 5.89445, 9.88536, 12.38579, 9.97938, 11.0106, 9.71548, 6.21835, 11.12318, 11.39747, 7.8588, 11.86798, 12.27176, 10.46806, 7.45594, 9.17903, 6.27884, 7.42761, 10.2177, 6.97297, 6.63982, 12.94603, 10.00756, 8.67685, 12.40292, 8.58537, 11.06289, 11.04036, 6.64836, 11.10571, 11.85699, 9.27326, 6.70309, 9.80978, 5.84709, 8.68103, 12.26603, 8.11796, 7.43624, 12.64454, 7.85175, 9.86641, 11.17479, 6.25202, 8.6606, 11.78493, 6.67461, 9.86773, 11.42943, 6.97541, 7.41801, 12.90286, 8.56326, 8.66462]]}, "stress": {"__ndarray__": [[6], "float64", [0.00013799976677327883, -5.315893322514771e-05, -0.00018862464729331793, 1.354407480316667e-05, -6.436244210610817e-05, 1.1034988134561601e-05]]}, "unique_id": "8fb840aff11e7fb4b434da667ff91bf8", "user": "mse-gucc"}, "48": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [15.424810262, 0.240843782, -0.496772843, 0.240202705, 16.504851087, -0.054579361, -0.497686503, -0.054413746, 15.636242222]]}, "ctime": 20.602622581427052, "energy": -619.085692, "forces": {"__ndarray__": [[84, 3], "float64", [0.004975, -0.247642, -0.267501, 0.112788, 0.230808, -0.063585, 0.042976, 0.138329, 0.075334, -0.09089, -0.371163, 0.055973, 0.046291, -0.03899, 0.00418, -0.077254, 0.129384, -0.02799, -0.048945, -0.229615, -0.054576, -0.035875, -0.099153, 0.036135, 0.219417, 0.037268, -0.110201, -0.030294, -0.091954, -0.287195, 0.21783, 0.043035, 0.299823, 0.146266, 0.210832, -0.008911, 0.3164, -0.389734, -0.004207, 0.276102, 0.038437, -0.027615, 0.094103, -0.263614, -0.129497, 0.084693, -0.133936, 0.268255, -0.164912, -0.087249, -0.239859, 0.225414, 0.209992, -0.173234, 0.339604, 0.089752, 0.043083, -0.064924, -0.239671, -0.05152, 0.132234, -0.025966, -0.066357, 0.041463, 0.06921, 0.078151, 0.172746, 0.075462, -0.24253, -0.062673, 0.054404, 0.211986, -0.198261, -0.122192, 0.133722, -0.105971, -0.033057, -0.379459, -0.107676, 0.076345, 0.10437, -0.122618, -0.013302, 0.503404, -0.028445, 0.231663, -0.231871, -0.262256, 0.111588, 0.012123, 0.025328, 0.064905, -0.164134, 0.297779, -0.007602, -0.481642, -0.028368, 0.256357, 0.239823, -0.068023, 0.102211, 0.034922, 0.053579, 0.005337, -0.417055, -0.034233, -0.45783, 0.063079, -0.03532, -0.070301, 0.238327, -0.168217, 0.000347, -0.104601, -0.29441, 0.060173, 0.153622, -0.154052, 0.26555, 0.366773, -0.539984, 0.249751, 0.011266, 0.1017, 0.052968, 0.011563, -0.016343, 0.073424, 0.21215, -0.422057, 0.349231, 0.085044, -0.207086, 0.207668, -0.014262, -0.373438, -0.145721, 0.171875, -0.050372, 0.063341, 0.004558, 0.070566, -0.240842, -0.04936, 0.073155, 0.066114, 0.093476, 0.088949, 0.12876, 0.217121, -0.075877, 0.045098, -0.365006, -0.40544, 0.328041, 0.171455, -0.155001, 0.231068, -0.240522, 0.162133, -0.479418, 0.029185, -0.146795, -0.170298, -0.274633, 0.378245, 0.336242, 0.087413, 0.182629, 0.054193, 0.076283, 0.048925, 0.127577, 0.173177, -0.208436, -0.393732, -0.259488, 0.262035, -0.58246, 0.346212, 0.177777, 0.017611, -0.002601, -0.31477, 0.335082, -0.217861, -0.237442, 0.113627, 0.179927, 0.259497, 0.017305, -0.070173, 0.057333, -0.04077, 0.115838, 0.139858, -0.14729, -0.031221, -0.055721, -0.220158, 0.216503, 0.052976, -0.271612, 0.185686, 0.568038, 0.016816, -0.161007, -0.202633, 0.090917, -0.168746, 0.116947, -0.20427, -0.000769, -0.036015, 0.301302, -0.005593, 0.131457, -0.000718, 0.159425, 0.045759, -0.231314, -0.101912, 0.298161, 0.037463, -0.147431, 0.047344, 0.118838, 0.016317, 0.111039, -0.18914, -0.022136, -0.082336, -0.227906, 0.001648, 0.078405, 0.244951, 0.176006, -0.271868, -0.086591, 0.046691, 0.152906, 0.174776, 0.080624, 0.014503, 0.210369, -0.234359, -0.239612, 0.302111, 0.000664, -0.245483, -0.240825, 0.107431]]}, "free_energy": -619.09109285, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977091958365, "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", [5.05638, 11.63368, 10.0226, 2.934, 9.20889, 8.29414, 3.75922, 10.00146, 9.98471, 4.56707, 11.92901, 6.42266, 5.29962, 12.55355, 8.19051, 3.28657, 10.23351, 6.55786, 7.31802, 13.1969, 8.19752, 5.96377, 11.80392, 4.83262, 6.75669, 11.24541, 11.14354, 4.31137, 8.38168, 11.19849, 3.64054, 9.12118, 4.80089, 3.11556, 7.11308, 8.07093, 8.18746, 12.50018, 9.98602, 5.21456, 10.02519, 3.73354, 3.87668, 6.61708, 10.05716, 6.13885, 8.72341, 12.09769, 3.61699, 7.06291, 5.28825, 8.12437, 12.9009, 6.29547, 10.28516, 12.42335, 6.66852, 7.12674, 6.67415, 12.28063, 5.07862, 6.14271, 3.83636, 9.22491, 7.53978, 12.1997, 10.47134, 11.18419, 4.76632, 5.57323, 4.41939, 5.25192, 5.58884, 10.87393, 9.41781, 4.01435, 9.08101, 8.13239, 4.64516, 9.62263, 9.46454, 5.21695, 11.082, 6.70549, 5.85239, 11.61421, 8.05724, 4.27481, 9.81238, 6.75893, 7.36647, 12.10041, 8.07322, 6.14583, 10.92206, 5.48146, 6.9421, 10.74008, 10.17122, 5.02972, 8.36072, 10.36101, 4.5332, 8.96223, 5.4387, 4.14382, 7.53794, 8.11923, 8.01901, 11.58053, 9.38673, 5.69855, 9.6575, 4.65632, 4.71191, 7.09604, 9.51836, 6.40675, 8.3689, 11.08707, 4.62868, 7.40781, 5.55755, 7.35208, 9.37772, 10.57931, 7.59938, 10.98064, 5.76005, 8.19321, 11.90208, 6.7544, 4.81242, 6.92829, 6.93707, 6.83124, 8.74883, 4.28738, 9.28018, 10.80207, 9.17186, 5.85314, 6.16361, 9.40037, 8.637, 8.96817, 10.68481, 9.71665, 11.49666, 6.78456, 8.54689, 10.30478, 5.07495, 7.30188, 7.05868, 11.26616, 5.64147, 6.5414, 4.69481, 5.53342, 5.793, 6.97122, 8.19699, 9.18003, 4.30277, 9.6306, 9.65517, 9.96823, 6.80178, 7.36292, 4.26853, 10.05684, 10.77585, 8.03131, 6.9845, 6.10036, 10.19311, 6.08362, 5.4038, 8.20262, 8.79731, 7.55252, 11.18405, 9.95738, 10.58005, 5.52391, 6.0778, 5.33143, 5.62528, 8.17154, 6.88865, 4.28903, 10.93151, 9.62092, 8.09635, 9.04409, 8.05745, 4.26149, 7.37014, 4.8339, 8.24537, 10.6777, 8.94412, 9.3535, 7.96024, 5.29437, 9.49133, 9.72171, 6.81795, 10.22964, 10.64582, 9.26229, 5.71523, 7.55992, 5.06413, 5.78679, 8.54561, 5.77378, 5.03902, 11.2023, 8.87032, 6.96177, 10.65017, 7.51951, 9.43772, 9.30567, 5.66339, 9.49387, 10.23619, 8.09991, 5.03127, 8.11854, 4.75133, 7.04241, 10.62847, 6.90866, 5.80504, 10.96341, 6.73973, 8.22744, 9.53364, 5.121, 7.06519, 10.11153, 5.56985, 8.25793, 9.81865, 5.77135, 5.8101, 11.23788, 7.39503, 7.02303]]}, "stress": {"__ndarray__": [[6], "float64", [-0.001351417797445369, -0.0005476237691958713, -0.0010716795999324072, 0.0006567815222984436, -0.00045420710210877644, -0.0006165674790003777]]}, "unique_id": "c4b15e2f6a90f4f5f76bbea826d21060", "user": "mse-gucc"}, "49": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [16.877810311, 0.059884082, -0.37056134, 0.059874545, 16.90927838, 0.295999484, -0.371361416, 0.296685912, 16.469522344]]}, "ctime": 20.60262261127811, "energy": -620.95834486, "forces": {"__ndarray__": [[84, 3], "float64", [-0.055885, -0.085624, 0.104967, 0.002189, -0.14712, 0.023424, -0.014622, 0.054225, -0.064875, -0.149207, -0.141184, 0.004798, -0.049952, 0.26554, 0.038659, 0.085615, -0.071785, -0.101721, 0.087797, 0.352268, -0.073534, 0.002093, 0.23872, 0.03755, 0.063656, 0.020708, 0.249152, -0.21052, -0.126754, 0.457604, -0.243147, -0.055458, -0.292365, -0.211446, -0.104429, -0.073907, 0.201959, 0.237944, 0.16813, 0.249408, -0.069195, 0.115179, -0.01571, -0.099699, 0.230869, -0.220747, 0.030449, -0.474017, 0.310236, 0.435071, 0.092369, -0.232431, -0.268734, 0.192302, 0.056501, 0.084681, 0.184299, -0.133908, -0.178838, 0.030968, -0.156865, -0.057603, -0.165048, 0.10209, 0.098514, -0.5075, 0.04835, -0.019335, 0.09843, -0.042582, -0.242799, -0.018361, 0.055124, 0.36265, -0.445028, 0.212345, 0.719547, 0.106606, -0.356381, -0.866236, 0.115067, 0.201811, -0.059618, -0.354929, 0.175976, -0.496706, 0.25749, 0.221924, 0.368934, -0.142675, -0.074536, 0.05279, 0.226998, -0.336599, -0.168355, 0.129487, -0.157886, 0.151262, -0.332707, 0.050794, 0.197395, -0.356973, -0.051289, 0.163586, 0.329755, -0.029204, 0.09996, 0.014139, -0.642785, 0.073218, -0.203388, -0.550698, -0.035456, 0.052933, -0.224379, 0.440387, 0.138665, 0.211051, -0.455572, -0.043479, 0.178843, 0.025896, -0.60675, 0.051542, 0.246437, 0.256833, -0.362326, 0.49388, -0.025009, -0.116027, -0.138392, -0.250104, -0.3397, -0.027665, 0.250681, -0.182115, -0.247678, 0.036773, 0.384379, -0.325346, -0.475158, 0.550133, -0.043197, 0.451421, -0.075463, -0.502046, 0.296408, 0.582536, -0.073752, 0.745946, 0.335395, 0.207144, -0.173935, 0.075456, -0.635758, 0.143358, 0.638857, 0.050363, -0.549703, 0.001932, -0.394512, -0.005962, -0.074694, 0.509767, 0.53199, -0.232313, 0.191035, 0.440626, -0.050656, 0.006471, 0.283575, -0.233878, 0.284618, -0.660297, 0.461488, 0.695661, 0.004297, -0.084757, 0.055319, 0.064588, -0.253679, 0.045123, -0.14702, 0.422848, 0.011011, -0.141201, -0.077095, 0.0736, -0.313784, 0.228436, -0.133879, 0.124539, -0.323014, 0.292922, 0.495766, -0.283268, -0.473431, -0.149816, 0.405728, -0.060841, 0.122856, 0.544122, -0.702901, -0.641554, -0.398404, -0.183123, -0.276822, 0.377684, 0.129732, -0.334416, 0.12829, -0.366722, 0.342785, 0.12967, 0.075247, 0.0361, -0.047875, 0.096357, -0.058987, 0.287449, -0.141607, -0.006422, -0.138289, 0.252289, 0.236766, -0.260844, -0.087225, -0.015413, -0.117196, -0.463121, 0.045181, -0.010121, 0.213947, -0.040956, -0.155284, 0.29623, 0.047756, -0.428287, 0.081198, -0.549719, 0.261168, 0.541768, 0.034794, 0.264971, 0.130142, -0.139133, 0.140828, -0.218778, 0.761681, -0.384609, -0.483533, 0.058106]]}, "free_energy": -620.95834486, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977094496886, "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", [5.74792, 11.96174, 10.74351, 3.56643, 9.64529, 9.08684, 4.49786, 10.30807, 10.81629, 5.17694, 12.27834, 7.23908, 6.07434, 12.912, 8.95857, 3.88859, 10.60676, 7.31606, 8.16094, 13.32867, 8.62907, 6.51311, 12.17725, 5.53773, 7.54438, 11.65897, 11.86511, 5.34794, 8.72457, 11.95032, 4.29343, 9.20425, 5.71085, 3.66893, 7.48479, 8.89946, 8.81275, 12.86794, 10.60928, 5.57848, 10.50058, 4.53984, 4.42285, 7.07273, 10.84379, 6.97729, 9.23914, 3.51549, 10.82791, 12.16605, 10.48036, 5.75246, 5.41228, 10.96506, 9.58662, 9.57945, 12.68128, 9.37073, 11.72064, 4.75028, 5.01345, 5.24537, 7.43438, 9.06577, 9.93836, 3.47321, 11.36409, 10.42149, 11.68178, 6.00737, 4.2734, 9.09405, 6.29414, 11.19783, 10.17721, 4.62121, 9.41145, 8.89293, 5.34036, 9.9643, 10.20227, 5.83352, 11.43367, 7.48568, 6.54157, 11.94259, 8.79649, 4.8751, 10.16975, 7.52955, 8.07482, 12.2427, 8.72804, 6.72279, 11.2976, 6.1669, 7.68381, 11.11174, 10.92166, 5.83264, 8.67503, 10.97695, 5.22947, 9.30394, 6.26657, 4.70632, 7.84911, 8.91612, 8.75929, 11.90204, 10.10969, 6.23237, 10.0807, 5.32758, 5.30317, 7.3682, 10.26701, 7.27398, 8.69032, 11.2353, 5.62808, 7.93869, 6.62284, 8.1003, 9.74705, 11.21347, 8.15949, 11.24906, 6.42088, 8.74087, 11.68067, 7.55571, 5.40337, 7.28398, 7.76546, 7.3137, 9.21707, 4.54828, 10.22972, 11.35537, 10.0771, 6.2281, 6.09, 10.25602, 9.5063, 9.36132, 11.60396, 10.1299, 11.32253, 7.52248, 9.18301, 10.83538, 5.40151, 8.065, 7.48742, 11.34022, 6.49626, 7.14139, 5.79301, 5.89147, 5.86568, 7.67779, 8.83361, 9.63345, 4.48706, 10.66954, 10.08199, 10.90204, 7.39421, 7.75717, 4.93771, 10.78526, 11.00893, 8.70502, 7.64009, 6.29584, 10.77303, 6.48837, 5.24444, 8.95139, 9.4439, 7.85328, 11.44514, 10.38607, 10.66932, 6.28931, 6.80491, 5.93444, 6.48552, 8.73014, 7.2726, 4.91295, 11.61913, 9.85409, 8.69036, 9.62182, 8.39177, 4.83313, 7.99316, 5.05017, 8.87355, 11.41467, 9.19722, 9.94413, 8.62596, 5.55224, 10.05501, 10.39342, 7.10408, 10.78279, 11.23227, 9.58405, 6.25441, 8.08517, 5.42113, 6.43565, 9.08362, 6.10993, 5.65091, 11.8322, 9.13897, 7.4901, 11.41875, 7.80364, 9.97789, 9.99229, 5.93887, 10.04433, 10.82296, 8.38374, 5.51952, 8.71493, 4.97011, 7.68836, 11.1915, 7.21524, 6.3182, 11.63141, 7.03363, 8.77046, 10.10069, 5.39527, 7.63648, 10.72635, 5.87893, 8.80838, 10.32876, 6.09927, 6.36097, 11.84261, 7.70349, 7.53486]]}, "stress": {"__ndarray__": [[6], "float64", [-0.0006819035965301236, -0.0007868171234270954, -0.0010489729897324438, 0.0001097194889239018, -0.00034588571122907253, 0.0001924070018236032]]}, "unique_id": "8dcedd9baef3643ac36210e2b2616d23", "user": "mse-gucc"}, "50": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [5.634654492, 2.4041932, 1.134993511, 2.405411339, 7.283399682, 0.954430445, 1.139058783, 0.952260559, 10.832029068]]}, "ctime": 20.602622640297824, "energy": 718.51333939, "forces": {"__ndarray__": [[84, 3], "float64", [-24.722389, -4.577587, 13.45285, 275.122854, -71.543489, 474.113385, -5.758788, -7.427031, 3.96853, -0.946341, 1.220203, -0.109787, -0.87367, 6.82999, 4.127007, -1.664447, -18.630599, 29.376544, 30.990202, 38.476267, -23.791985, 4.241656, 4.40101, -22.838829, 0.325975, -7.618546, -13.865757, -1.750346, 3.831381, 1.167964, 2.02265, 1.975891, -1.997095, -13.762896, -10.091513, 3.566862, 3.777297, 5.056675, 0.352552, -1.914205, 3.531685, -3.69757, -2.385926, -8.000487, 5.588602, 1.157245, -0.051961, 0.35008, 1.754715, -0.468626, -0.099623, -1.900557, -1.197735, -1.066402, -3.818187, 12.304674, 0.53332, 9.621627, -22.912239, 8.957122, -26.09306, -22.226967, 8.319845, -0.312246, 1.352829, 1.320083, -0.707151, -2.001539, 3.607162, 755.376577, 577.785245, -4.503463, 3.959477, -5.103522, 1.420191, 99.065494, 340.400028, -211.464935, 119.117107, 3.453699, 12.073036, -68.355912, -11.084382, -86.830085, 149.953471, 3.932461, 122.953438, 0.148927, -1.178993, 11.396905, -255.909148, 80.648659, -470.554989, -32.811975, 54.240364, -32.202597, -4.686602, -3.363184, -6.49079, 0.724823, 5.806638, 3.23077, 7.167178, -6.705228, -5.15889, 0.079973, 6.633221, -3.822528, 2.150662, -13.832693, -8.645337, 20.83459, -9.156206, 112.760984, -173.859548, -168.088783, 18.373763, -19.916381, 33.866402, -33.868061, -61.732761, -132.77575, -206.933702, -756.702589, -579.277282, 3.768736, -179.930355, 3.670846, -174.671595, 169.219305, 15.510149, 142.447775, -21.384836, 0.731586, 20.592529, 2.501558, 0.72419, -1.135377, 4.160181, -2.611729, 4.330344, -13.603997, 25.549978, -2.496222, -13.223006, 14.932147, 5.970626, -33.179675, -6.933994, 56.52959, -112.58072, 344.245912, 71.072692, 5.400847, 2.277444, -2.000386, 35.081204, 59.270873, -26.710116, 2.329386, 6.097405, -6.456902, -282.313425, -208.1123, 20.469584, 221.011635, -57.649574, -267.233598, 10.73373, -31.495631, 37.293306, 43.188637, 77.375594, 246.189454, -8.732958, 30.768202, -23.046144, 7.848634, 24.559041, -20.007612, -0.381195, 0.945737, 2.990874, 9.18763, 25.648851, -16.06503, -11.609377, 2.104177, -2.573747, -0.301705, -7.028601, 0.527236, -16.446216, 3.415578, 19.008619, 23.355769, -62.030471, 5.322476, -275.550493, 82.9575, -113.472994, -4.471282, 4.178997, 1.378073, 245.466538, 149.935634, 269.759578, 5.038312, -4.47643, -3.944201, -28.235618, -64.563233, 29.731601, -0.346121, 7.806637, -3.360355, 3.647609, 17.059454, 26.921621, -173.785745, -368.396637, 115.478096, 356.606357, -141.5951, -28.617135, -19.294085, 6.090494, -0.991478, -11.424611, -22.765011, -11.282858, -23.226405, 18.703636, -26.265714, -206.539368, -88.230866, -140.382608, 37.774778, -32.818601, -16.592405, -254.06536, -4.612236, -271.545353, 250.278614, 18.962805, 271.578612, 16.962742, -6.443407, -35.147647, 213.82571, 87.807975, 139.569486]]}, "free_energy": 718.35173216, "key_value_pairs": {"perms_num": 1}, "mtime": 25.59097709663986, "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", [-1.45355, 2.95314, 5.9548, -0.69702, -0.70911, 9.80165, -1.265, -1.85668, -0.02833, -1.34439, 0.44968, 0.56114, 0.02126, 1.44845, 0.75521, -3.01888, 2.23729, 4.83793, 5.63676, 5.35509, -2.49342, 4.23982, 5.28571, -3.94217, -0.06443, 0.05515, 7.29124, -5.33553, -2.92029, 2.81148, -2.84228, -0.17499, 4.94092, -1.14606, -0.18718, 2.64532, 4.21253, 1.86716, 0.15732, 0.97862, 0.95877, -1.73441, -3.0691, -4.91678, 6.11859, 6.55486, 7.59442, -2.05494, 4.65539, 6.09838, -0.80392, -0.60223, -3.29981, 9.33239, 3.63527, 1.83115, -7.18398, 3.27178, 4.10594, 5.50139, 5.30811, 6.44015, 3.53387, 2.91165, 6.90197, -5.21208, -2.94005, -4.91214, 7.39562, -4.80105, -5.65332, 6.85695, -0.35924, 1.58038, 5.79851, -1.76932, 4.2281, 8.9512, -1.20205, 4.22591, 9.51687, 1.76663, 5.61564, 2.28501, 2.36161, 5.67561, 2.77494, -1.4681, 1.29854, 4.87902, 6.04624, 8.06707, 0.79108, 2.53239, 0.95835, -1.30674, 1.52339, 1.16438, 5.78511, -3.6249, -1.61349, 1.37919, -0.60045, 0.66587, 4.25539, -4.62478, -1.69453, 0.60533, 5.68316, 6.03359, 2.32184, 3.37344, 5.62815, 0.68446, -5.89111, -5.2995, 3.11292, -1.01481, -1.09879, 0.56535, 0.84526, 3.35698, 7.44724, 3.04454, 3.88488, 8.94808, 1.91183, 6.037, -2.14558, 2.41686, 6.03092, -1.65505, -2.79127, -1.61549, -0.52577, 5.45727, 4.79707, -0.0154, 2.60752, 2.91863, 0.76698, -3.49249, -2.00095, 5.69132, 5.05443, 3.07367, 8.78536, 5.07886, 6.24952, -2.5399, 3.76488, 5.66855, -2.91687, -1.23005, -4.88145, 2.22095, 2.33249, 2.54012, 6.99087, -3.02126, -5.37422, 1.05638, 3.43125, 4.68403, -3.01149, 3.27328, 4.83707, 4.70348, 5.93652, 6.82779, 3.67918, 5.47391, 5.05385, -1.59236, -1.37105, -2.05658, 5.50686, -2.52797, -2.47804, 4.92292, 1.7657, -3.13898, 0.65423, 6.34309, 6.78175, -3.79177, 0.41737, -2.84094, 10.10363, 2.33815, 3.36727, 2.54122, 1.68316, 5.48135, 0.1506, 5.43964, 7.51741, 0.01325, 0.24236, -2.3655, 4.10718, 4.71215, 3.75543, 4.25992, 0.77284, -2.19458, 4.481, -2.16961, -6.49145, -0.85142, 0.80079, 0.81502, -3.50292, 2.43626, -3.6107, 9.78128, 0.53845, -1.80819, 5.51921, 2.46444, 5.15597, -0.5513, 2.69017, -1.25797, 6.8671, -1.46415, -2.14679, 1.38483, 1.37544, 4.83819, -1.10587, 2.85419, -0.18991, 1.89188, 5.25448, 2.07408, 2.99803, 3.40479, -1.7731, 6.25473, 1.88736, 0.98124, 9.5248, 2.32597, 1.00986, 9.98425, 2.16249, -2.00733, 5.47953, 0.15123, -0.09007, 2.25597]]}, "stress": {"__ndarray__": [[6], "float64", [-5.29212948805001, -3.746342876357118, -4.364500024041295, -0.07280902023258384, -1.123008123225262, -1.2803379623500746]]}, "unique_id": "b025fc0a2b6e1969d92c8ea42529f42a", "user": "mse-gucc"}, "51": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [14.835494188, 0.695901929, -1.251280636, 0.695465724, 16.159020377, 0.020886691, -1.252253205, 0.022390496, 16.006424848]]}, "ctime": 20.602622669333318, "energy": -618.9174413, "forces": {"__ndarray__": [[84, 3], "float64", [-0.0269, 0.264495, -0.101504, -0.115634, 0.094496, -0.014761, 0.142304, 0.246989, -0.181451, -0.046895, 0.145084, 0.061049, -0.128056, 0.009359, -0.181836, 0.029388, -0.060331, -0.074665, 0.028594, -0.179259, 0.073928, -0.484774, -0.063783, -0.278205, -0.03454, 0.255241, -0.029927, -0.213926, -0.125491, -0.111217, 0.25497, 0.072495, -0.237898, -0.102199, -0.048737, 0.017344, -0.039339, 0.15484, -0.136996, -0.125771, 0.125408, -0.377034, -0.260363, 0.171019, -0.096795, -0.034877, 0.037382, 0.17541, -0.190334, -0.252449, 0.227688, -0.296441, 0.250492, -0.092046, -0.05307, 0.031242, -0.321337, -0.033695, -0.167264, 0.23195, -0.31986, -0.010771, -0.016796, -0.016383, 0.072769, 0.01184, -0.262489, 0.084051, -0.011466, -0.209671, -0.327565, 0.154067, -0.153795, 0.149757, 0.085672, -0.3222, -0.04739, 0.396673, -0.409606, -0.219662, -0.065699, -0.383416, 0.150688, 0.129029, -0.012493, 0.270801, 0.431304, -0.251149, 0.446527, 0.094342, -0.182665, 0.243814, 0.492905, -0.0353, 0.029956, -0.442394, 0.208307, 0.13095, 0.202592, -0.039292, -0.068904, 0.001826, -0.452961, 0.593352, -0.187537, -0.246869, -0.183662, 0.430549, 0.046352, 0.06749, 0.306987, -0.503297, 0.348373, -0.333244, -0.047537, -0.330317, -0.08903, 0.318161, -0.222162, -0.129386, -0.014866, 0.074357, -0.018462, 0.183807, -0.314685, -0.041573, 0.417371, -0.052387, 0.590704, -0.070031, -0.202174, -0.082082, -0.071686, 0.041512, 0.015721, -0.176114, -0.034617, -0.114253, 0.185701, 0.117918, -0.035123, 0.552397, -0.175791, 0.003397, 0.24691, 0.069302, 0.046897, 0.17672, 0.066757, 0.485152, -0.044268, -0.019002, 0.101454, 0.280093, -0.180497, -0.028098, -0.232816, 0.119475, 0.124477, -0.290347, -0.25859, -0.337886, 0.254567, -0.298776, -0.382911, 0.629984, 0.285943, -0.257564, 0.409499, 0.312577, -0.09097, -0.226, -0.385468, -0.556833, 0.341864, 0.008895, -0.098684, 0.323322, -0.470008, 0.277467, -0.112634, 0.160291, -0.101038, 0.136698, -0.06597, -0.451748, -0.538281, -0.028214, -0.11593, -0.11493, -0.182557, 0.253627, -0.377367, 0.06186, 0.334491, -0.14025, -0.288799, -0.301827, 0.337909, -0.161871, 0.278852, 0.213957, 0.546773, -0.276309, 0.118219, 0.177075, 0.157577, 0.172858, 0.217993, 0.292766, -0.041766, 0.165048, 0.067271, -0.124599, -0.38629, 0.283771, 0.245886, -0.104317, -0.372613, 0.479487, -0.264146, -0.089112, -0.171395, 0.184964, 0.265627, 0.279254, -0.161602, 0.237179, -0.059518, -0.089132, 0.297851, -0.006515, -0.049457, -0.173106, 0.496726, -0.142125, 0.508252, 0.162619, -0.023067, -0.00696, 0.436045, -0.13537, -0.468542, 0.15475, -0.258674, -0.259719, 0.353661, 0.22509, -0.27396, 0.230801, -0.241566, 0.298832]]}, "free_energy": -618.94014286, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977103999464, "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", [4.61017, 11.53531, 10.10514, 2.53447, 9.25741, 8.38777, 3.40102, 9.88292, 10.12604, 3.97269, 11.93615, 6.61938, 4.90014, 12.59495, 8.3603, 2.81144, 10.29348, 6.67823, 6.90425, 13.19721, 8.01698, 5.34589, 12.0685, 4.99278, 6.4378, 11.25078, 11.18163, 4.2808, 8.32672, 11.27742, 3.10533, 8.99419, 5.05738, 2.64095, 7.17684, 8.06862, 7.68601, 12.58253, 10.01181, 4.37645, 10.37573, 3.93185, 3.39102, 6.63763, 10.10158, 5.75372, 9.18968, 2.72867, 9.72854, 11.99385, 9.66974, 4.83475, 4.97859, 10.13165, 7.74609, 10.25325, 2.81615, 10.04375, 10.21958, 11.02509, 4.81222, 4.06061, 8.04226, 8.92665, 8.32376, 2.62097, 6.99475, 3.42264, 8.14429, 11.58918, 9.28975, 9.66992, 5.18514, 10.85228, 9.47351, 3.59515, 9.09237, 8.17848, 4.26592, 9.58358, 9.51185, 4.7094, 11.15395, 6.82343, 5.39798, 11.64637, 8.12573, 3.80911, 9.86857, 6.85166, 6.91112, 12.08486, 8.04852, 5.53955, 11.12064, 5.5208, 6.56353, 10.79404, 10.18502, 4.74893, 8.30343, 10.2744, 4.09919, 9.0634, 5.55224, 3.67927, 7.53938, 8.13763, 7.60321, 11.67567, 9.40161, 5.05455, 9.91796, 4.64836, 4.23055, 7.01945, 9.51135, 6.18191, 8.31316, 10.51908, 4.53096, 7.70313, 5.76346, 7.0127, 9.43057, 10.45465, 6.98067, 11.15928, 5.69801, 7.6115, 11.63185, 6.85144, 4.38028, 7.01457, 6.96466, 6.11367, 9.14308, 3.77597, 9.0966, 11.15, 9.31558, 5.18784, 5.75474, 9.42335, 8.34692, 9.01359, 10.52126, 8.98727, 11.28595, 6.77758, 7.92588, 10.57643, 4.85819, 6.99381, 7.14814, 10.5568, 5.37204, 6.97291, 4.89462, 5.08368, 5.82686, 6.88602, 7.59102, 9.69044, 3.7406, 9.49479, 9.85439, 10.14839, 6.27146, 7.67507, 4.09935, 9.63828, 10.86868, 7.94224, 6.60452, 6.01374, 9.84961, 5.39193, 4.99019, 8.03518, 8.37278, 7.58985, 10.56515, 9.18214, 10.62007, 5.52111, 5.73968, 5.78644, 5.61395, 7.60197, 7.23807, 3.96046, 10.5093, 9.75242, 7.88587, 8.54694, 8.39737, 3.65595, 6.92316, 4.51367, 7.96243, 10.59021, 9.05335, 9.24639, 7.55556, 5.27303, 9.10667, 9.30829, 6.90663, 9.77906, 10.00602, 9.49407, 5.44782, 7.04594, 5.3565, 5.5249, 7.98431, 6.11985, 4.72186, 10.63189, 9.0546, 6.68687, 10.33588, 7.57841, 9.07045, 8.86559, 5.74223, 9.03445, 9.68339, 8.38029, 4.63702, 7.66887, 4.83647, 6.68408, 10.01123, 7.21815, 5.38763, 10.47667, 6.91417, 7.82153, 8.98729, 5.32749, 6.67042, 9.63022, 5.72861, 7.83652, 9.21612, 6.06424, 5.41976, 10.66965, 7.62977, 6.62976]]}, "stress": {"__ndarray__": [[6], "float64", [-0.0045864543924819205, -0.0020768933691832836, -0.0018194810498136063, -0.0003339332212530061, -0.0012630817187867433, 0.0019815231097397874]]}, "unique_id": "6aa899091671e5166b42598564ff4664", "user": "mse-gucc"}, "52": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [15.255827134, 0.647924286, 0.090208788, 0.646372253, 16.296085454, 0.249244961, 0.088759538, 0.249649284, 16.25194782]]}, "ctime": 20.602622698779193, "energy": -616.60117566, "forces": {"__ndarray__": [[84, 3], "float64", [-0.20193, -0.020561, -0.13429, -0.110875, 0.180341, -0.001899, -0.190335, 0.088905, -0.015851, -0.315823, 0.196848, -0.021831, -0.234375, -0.087718, -0.07348, -0.128906, 0.135441, 0.130324, -0.08804, 0.097308, -0.209475, 0.207546, 0.196182, 0.31112, -0.209225, -0.228294, 0.129377, 0.140914, 0.209233, 0.036923, -0.07772, -0.219311, 0.33621, -0.026448, 0.145267, -0.35143, -0.018188, -0.07037, 0.175154, -0.330193, 0.044293, -0.131045, 0.018598, 0.05986, 0.125536, 0.033345, 0.230836, -0.261081, -0.093273, 0.137357, 0.016599, -0.357579, -0.006667, 0.047527, 0.078365, 0.157803, -0.306302, -0.137362, -0.153961, 0.260787, -0.127651, -0.273483, -0.020129, -0.054956, -0.149139, -0.253982, 0.127185, 0.223758, 0.160496, 0.077243, 0.250872, 0.035292, 0.081471, -0.061273, 0.186949, 0.045756, -0.05533, -0.046462, 0.117391, -0.089483, 0.024747, 0.229556, -0.130096, 0.00324, 0.035916, 0.099294, -0.022524, -0.098184, 0.070567, -0.058233, 0.113125, 0.074858, 0.109327, 0.018045, 0.238283, -0.173457, 0.099916, 0.094533, 0.170147, -0.088872, -0.089936, 0.122735, -0.130497, -0.073534, -0.17526, -0.044388, -0.181089, -0.025029, 0.470628, 0.126118, -0.048821, 0.029794, -0.077607, -0.267067, -0.14951, 0.178711, 0.06386, 0.153394, 0.012608, -0.061016, 0.19056, -0.273527, 0.028256, 0.056108, -0.117455, -0.056056, 0.282194, -0.109629, 0.046885, 0.118488, -0.19776, -0.054145, 0.151914, -0.159876, -0.130539, -0.03389, 0.086108, 0.022318, -0.080388, 0.099196, 0.091099, 0.156012, -0.289539, 0.130985, -0.000528, 0.064204, -0.085847, 0.057473, -0.119428, 0.195342, -0.047936, -0.124367, 0.021416, 0.068098, -0.039663, -0.116634, 0.140247, -0.053803, -0.088581, 0.09226, -0.123946, 0.190408, -0.149552, 0.187345, 0.080583, -0.055565, -0.103714, -0.146069, 0.049462, -0.114776, 0.147115, 0.118067, -0.040483, 0.079235, -0.138319, 0.220589, 0.049566, 0.077365, 0.159612, -0.021282, -0.460779, 0.335577, -0.137492, -0.460514, 0.011228, 0.285639, 0.090635, 0.097807, 0.249118, 0.273191, -0.004376, -0.162858, 0.173201, -0.302644, -0.14204, -0.089755, -0.155695, -0.216282, 0.22024, -0.017869, 0.128916, 0.034277, 0.126815, 0.127661, 0.136692, -0.204717, -0.019261, 0.504827, -0.177139, -0.353292, 0.007594, -0.301371, -0.134989, 0.267877, -0.130949, -0.080914, -0.326474, 0.085252, 0.01795, 0.065339, 0.222438, 0.134251, -0.162911, 0.03844, 0.393707, -0.427945, -0.081172, 0.137159, 0.027061, 0.03373, -0.035768, -0.090786, 0.043309, -0.025282, 0.074505, 0.2987, -0.204433, 0.204286, 0.055433, -0.108264, 0.112921, -0.07042, 0.131556, -0.339749, -0.013779, 0.038668, 0.133208, 0.117662, -0.164589, 0.117128, -0.236772, -0.0309]]}, "free_energy": -616.70349854, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977109003138, "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", [5.66323, 11.76372, 11.01907, 3.3947, 9.47456, 9.29375, 4.40904, 10.12134, 11.06543, 4.9699, 12.20281, 7.48097, 5.95646, 12.83279, 9.19245, 3.68163, 10.49305, 7.51207, 8.03301, 13.07273, 9.42129, 5.85896, 11.69399, 5.59802, 7.70037, 11.81268, 11.58799, 4.91132, 8.16426, 11.72715, 4.34881, 9.7077, 5.65412, 3.7058, 7.38555, 9.61477, 6.59329, 8.46914, 12.98841, 3.87654, 7.60926, 5.81972, 7.88074, 10.1549, 12.93673, 7.72208, 12.73796, 5.68017, 8.76895, 13.3761, 7.42104, 3.59859, 6.53494, 7.62271, 9.88282, 9.27711, 12.85585, 10.80141, 12.58666, 7.19576, 9.27138, 11.66369, 4.55074, 7.94938, 6.75924, 12.92824, 5.31756, 6.41133, 4.68662, 4.89584, 4.78261, 7.47354, 6.14258, 11.04243, 10.34542, 4.45409, 9.32292, 9.07383, 5.20312, 9.80202, 10.38744, 5.62405, 11.36475, 7.70297, 6.35918, 11.83232, 8.98984, 4.67341, 10.09422, 7.73921, 7.90501, 12.10447, 8.89186, 6.47881, 11.20301, 6.39112, 7.57362, 10.88754, 10.97739, 5.74626, 8.48311, 11.06057, 5.01806, 9.27723, 6.44255, 4.59266, 7.75666, 9.04633, 8.51312, 11.19651, 9.88781, 6.31423, 9.80261, 5.97114, 5.66106, 7.43594, 10.01869, 7.00332, 8.46845, 11.97684, 4.80736, 7.74434, 6.36328, 7.95368, 9.71884, 11.93769, 7.89801, 11.82168, 6.23806, 8.64685, 12.29602, 7.53377, 4.59719, 6.95503, 7.70927, 7.12093, 9.1725, 5.08577, 9.82852, 10.88194, 9.90934, 6.33412, 6.27022, 10.05113, 9.45281, 9.16387, 11.83137, 10.13871, 11.72416, 7.45339, 8.96174, 10.98015, 5.37571, 7.93326, 7.16929, 11.89191, 5.88006, 6.93085, 5.50273, 5.54773, 5.67368, 7.64955, 8.47733, 9.6395, 4.8842, 10.29998, 9.80507, 10.75852, 7.01933, 7.73968, 4.94029, 10.60247, 11.00271, 8.69247, 7.53379, 6.14447, 10.85898, 6.39845, 5.43889, 8.86971, 9.3308, 7.67317, 11.55894, 10.16725, 10.76108, 6.27774, 6.43794, 5.87553, 6.43784, 8.3417, 7.30239, 4.90644, 11.3891, 9.85419, 8.68485, 9.24165, 8.47547, 4.8738, 7.71798, 4.99649, 8.82948, 11.19413, 9.10599, 9.94218, 8.42331, 5.44203, 10.0527, 10.18566, 7.00274, 10.74036, 10.89687, 9.6071, 6.28931, 7.74185, 5.46816, 6.41667, 8.75972, 6.13412, 5.59714, 11.58327, 9.11961, 7.48317, 11.20015, 7.68844, 9.92154, 9.80008, 5.80795, 9.984, 10.48617, 8.41213, 5.54076, 8.43481, 4.96129, 7.60796, 10.83924, 7.25772, 6.2826, 11.33876, 6.98799, 8.7078, 9.78229, 5.3886, 7.5578, 10.47485, 5.80749, 8.74146, 9.9782, 6.12098, 6.3119, 11.52416, 7.7094, 7.49336]]}, "stress": {"__ndarray__": [[6], "float64", [-0.0006025615325218957, 0.00023433121862216104, 0.0005785941374785039, -0.0002284267509890755, 0.00014097696662632514, 0.0007598974945671607]]}, "unique_id": "a11992a3fd7557b4127fba8823811dde", "user": "mse-gucc"}, "53": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [15.849456817, 0.460365452, -0.535547016, 0.461305991, 15.719628206, 0.150001696, -0.537262209, 0.151157419, 15.152609337]]}, "ctime": 20.602622727548834, "energy": -620.7695449, "forces": {"__ndarray__": [[84, 3], "float64", [-0.09112, -0.063445, -0.326391, 0.149173, 0.496039, -0.146099, -0.139682, 0.353793, -0.137426, -0.082232, -0.096266, 0.110898, -0.167432, -0.091091, -0.039771, 0.106837, 0.278758, -0.016653, -0.364381, 0.022309, -0.253736, -0.341777, 0.062783, 0.341052, -0.249403, -0.135312, -0.246824, -0.010048, 0.284564, 0.01275, -0.080813, 0.032052, 0.44575, -0.09854, 0.408142, -0.007525, -0.168557, -0.320741, -0.163072, 0.137302, 0.210255, -0.17172, -0.113309, -0.146231, 0.342034, -0.40871, 0.179453, 0.082106, -0.025991, -0.01308, 0.437059, -0.112657, 0.093316, 0.045874, 0.066037, -0.089394, -0.39882, -0.375399, -0.216868, 0.221468, 0.242674, 0.090456, 0.01265, -0.081609, 0.201625, -0.361811, 0.141395, 0.022232, -0.012696, -0.195987, -0.182224, 0.203903, 0.07039, 0.198573, 0.065141, -0.252737, -0.360649, 0.144148, -0.28242, -0.353963, 0.297591, -0.28335, 0.232847, -0.103203, 0.224602, 0.351029, 0.283499, -0.15015, 0.171297, -0.079955, 0.343782, 0.085613, 0.308392, -0.082225, 0.036169, -0.527245, 0.170019, 0.097576, -0.006987, -0.067112, -0.309358, -0.01599, 0.196622, 0.089266, -0.335092, 0.003086, -0.287019, 0.347818, 0.079161, 0.207349, 0.036629, -0.018046, 0.166129, -0.3047, 0.292946, -0.502319, 0.041343, 0.287637, 0.223936, 0.316508, -0.194618, -0.364808, 0.025478, 0.207516, 0.396864, 0.302716, 0.022891, 0.093984, -0.40542, 0.209646, -0.045383, -0.362769, -0.0576, -0.078871, 0.1946, 0.077254, -0.286047, 0.047931, -0.010768, 0.35653, -0.153562, -0.104693, 0.137196, -0.046003, 0.03614, 0.052258, 0.140964, 0.151433, -0.233864, -0.338185, 0.377257, -0.244644, 0.113798, -0.004497, -0.007079, 0.11397, 0.292689, -0.60085, 0.30296, 0.013265, 0.040107, -0.151757, 0.066478, -0.070253, -0.339099, -0.061755, 0.325035, -0.003798, 0.016828, 0.355685, -0.311609, 0.084817, -0.319361, 0.116323, -0.126783, -0.127903, -0.191937, 0.135032, -0.141084, 0.023598, 0.147044, -0.270415, -0.115374, 0.164065, -0.629033, 0.309812, 0.078216, 0.183893, -0.278001, -0.174619, -0.129495, -0.060795, 0.460574, 0.148868, -0.072548, 0.023211, -0.174408, 0.246022, 0.47327, -0.072701, -0.176663, -0.066766, 0.123282, -0.140658, 0.263617, 0.027726, 0.447196, -0.338678, 0.069815, 0.363593, 0.241571, 0.372297, 0.20208, -0.252389, -0.017247, -0.183702, -0.11686, -0.104067, -0.520016, 0.247489, 0.047389, 0.118281, -0.311464, -0.119069, -0.056464, 0.142239, -0.409335, 0.329898, -0.074805, 0.351276, 0.681521, -0.233105, -0.008989, -0.361933, -0.194063, -0.150469, 0.197328, -0.234417, 0.002153, 0.128583, -0.218154, -0.05207, -0.031811, 0.282967, -0.20215, 0.02877, 0.243125, 0.124023, -0.712667, 0.049431, 0.22361, 0.138457]]}, "free_energy": -620.7695449, "key_value_pairs": {"perms_num": 1}, "mtime": 25.59097711331871, "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", [5.27887, 11.28355, 10.03419, 3.17286, 9.00914, 8.07328, 4.04301, 9.60673, 9.90855, 4.90416, 11.82562, 6.43139, 5.7383, 12.39167, 8.24066, 3.58324, 10.09781, 6.3483, 7.85571, 12.63697, 8.62244, 6.04537, 11.45199, 4.61917, 7.25127, 11.30577, 10.85762, 4.52666, 7.70553, 10.63927, 4.39595, 9.27262, 4.48746, 3.38955, 6.92674, 8.24024, 6.23983, 7.83985, 11.95491, 4.09347, 7.13357, 4.53751, 7.36185, 9.63155, 12.04963, 7.92848, 12.38394, 4.86875, 8.87146, 12.85813, 6.67907, 3.49669, 6.13637, 6.29806, 9.325, 8.73835, 12.16258, 9.5274, 11.31382, 3.86063, 4.78346, 4.40676, 6.2026, 8.65771, 9.54318, 2.78542, 10.75085, 9.98358, 10.95798, 5.57722, 3.8702, 8.19047, 5.83083, 10.58351, 9.38494, 4.25523, 8.90285, 7.90479, 4.9043, 9.34628, 9.28674, 5.54766, 10.97343, 6.69066, 6.16101, 11.39513, 8.05496, 4.57283, 9.70618, 6.61553, 7.70895, 11.6674, 8.10072, 6.51132, 10.87344, 5.44468, 7.20457, 10.44031, 10.15436, 5.36263, 8.01931, 9.98493, 5.01558, 8.91548, 5.34201, 4.34759, 7.32121, 7.84402, 8.24416, 10.7341, 9.14989, 6.36336, 9.47205, 4.98784, 5.31153, 6.97586, 8.91623, 6.6094, 7.96764, 10.92351, 4.90101, 7.36085, 5.2525, 7.52042, 9.22295, 11.05202, 7.95746, 11.44468, 5.42866, 8.57905, 11.80234, 6.81021, 4.49396, 6.53415, 6.51372, 7.23934, 8.84468, 4.20286, 9.52739, 10.38033, 9.25161, 5.99543, 5.82616, 8.9917, 9.03108, 8.68108, 11.09, 9.83194, 10.96521, 6.87013, 9.06195, 10.63111, 4.61053, 7.56944, 6.8595, 10.58454, 6.16884, 6.70949, 4.7792, 5.43015, 5.24122, 6.53859, 8.61598, 9.33458, 3.85896, 10.11951, 9.42273, 10.24995, 7.18933, 7.38895, 4.14364, 10.34666, 10.46061, 8.05078, 7.19903, 5.77475, 9.81503, 6.07075, 4.80135, 7.8911, 8.91291, 7.25278, 10.66054, 10.10512, 10.31444, 5.6475, 6.47948, 5.53617, 5.5007, 8.52773, 6.91961, 4.11308, 11.17694, 9.31022, 8.06267, 9.41642, 8.04341, 4.06544, 7.5772, 4.54482, 7.89111, 10.99979, 8.59836, 9.30009, 8.16324, 5.02548, 9.09758, 9.90546, 6.54653, 9.95618, 10.89232, 9.14234, 5.62246, 7.79877, 5.0615, 5.53993, 8.83489, 5.75614, 4.85054, 11.45135, 8.65041, 6.84409, 11.00863, 7.22674, 9.26408, 9.51552, 5.43674, 9.15935, 10.58991, 7.97276, 4.77648, 8.37779, 4.53474, 6.77305, 10.92784, 6.78359, 5.56305, 11.25495, 6.51047, 8.0151, 9.77615, 4.94558, 6.80355, 10.34561, 5.38704, 7.9949, 10.05171, 5.68079, 5.60285, 11.50225, 7.20879, 6.8172]]}, "stress": {"__ndarray__": [[6], "float64", [-0.0010702752603790834, -0.0015613384738762004, -0.0012353819012860734, -0.0002355483129017083, -0.00040964896845909583, 0.0009750173480998531]]}, "unique_id": "cfb26954a8909da983c231dad1191497", "user": "mse-gucc"}, "54": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [16.70980597, 0.045286001, -0.318489863, 0.046992003, 15.939212421, 0.697953052, -0.320628086, 0.699544322, 15.927701352]]}, "ctime": 20.60262275707935, "energy": -617.65760744, "forces": {"__ndarray__": [[84, 3], "float64", [0.076536, -0.008788, -0.237635, 0.031865, 0.201695, 0.070635, 0.058281, 0.193393, -0.251283, 0.027497, -0.271648, 0.034153, -0.253594, -0.12452, -0.074749, 0.142332, 0.147856, -0.010918, -0.18562, 0.133656, -0.252403, 0.264821, 0.312157, 0.223919, -0.350398, -0.29391, 0.215201, 0.114419, 0.150407, 0.05417, -0.362631, -0.120129, 0.162124, -0.204256, 0.146448, -0.155653, 0.037094, 0.009485, -0.213131, 0.252051, 0.000863, 0.170378, 0.067792, 0.108913, 0.044235, -0.138038, 0.082545, -0.260278, -0.10268, -0.28803, 0.02292, -0.211076, 0.092953, 0.458441, 0.154848, 0.008921, -0.046421, 0.15935, -0.118632, 0.000676, -0.023545, -0.00953, 0.101087, -0.062288, -0.043397, -0.276099, -0.220722, 0.030015, 0.369213, -0.016611, 0.232002, 0.146873, 0.176372, 0.122692, 0.092169, -0.039156, -0.192306, 0.010877, 0.079605, -0.082706, 0.185313, -0.072671, 0.046799, -0.041085, 0.09882, 0.363857, 0.148638, -0.150671, -0.063848, 0.021889, 0.153254, -0.103952, -0.035594, 0.009353, -0.029183, -0.128453, 0.065616, -0.031702, 0.046249, -0.094444, 0.116557, 0.049999, -0.239322, -0.016151, -0.210403, -0.126982, -0.21564, 0.06462, 0.30601, -0.128557, 0.291501, -0.003932, 0.215154, -0.034256, 0.036459, -0.411009, -0.01005, 0.044373, 0.150489, -0.02363, -0.005617, -0.114751, 0.094587, 0.014421, 0.177286, 0.370993, 0.08506, 0.304865, -0.149534, 0.148208, -0.035241, -0.074821, -0.031847, -0.360364, -0.195672, 0.076917, -0.246243, 0.344393, -0.318001, 0.099122, -0.508178, 0.016283, 0.135356, -0.18661, -0.025125, 0.208543, -0.156972, 0.112651, -0.210251, 0.016876, 0.202173, 0.071991, 0.000553, -0.09673, 0.174652, 0.16375, 0.150029, 0.102976, -0.046987, 0.043191, -0.112069, -0.1294, 0.041441, 0.347677, 0.305647, -0.044885, -0.247081, 0.340841, -0.117568, -0.147003, -0.130722, -0.102038, -0.150725, -0.15803, 0.011369, -0.210653, 0.199085, 0.210345, 0.083613, -0.081395, -0.11916, 0.189597, 0.037294, -0.071678, 0.069142, -0.248668, -0.178555, 0.033791, 0.092213, -0.062905, 0.207679, -0.287916, 0.260813, -0.068833, 0.122182, -0.272407, 0.067874, -0.322809, 0.132514, -0.395869, -0.201194, 0.060178, 0.342942, 0.061514, 0.079536, -0.245367, 0.183078, -0.425855, 0.280978, -0.094496, -0.170936, -0.32984, 0.009985, 0.119662, 0.082909, 0.067783, 0.132173, 0.295538, -0.10854, -0.242303, -0.134718, -0.141253, 0.076675, -0.016558, 0.109841, -0.294157, -0.245711, 0.035581, 0.18232, 0.110532, 0.29491, 0.109709, -0.160511, -0.491258, 0.154053, 0.000907, -0.394957, 0.07936, -0.105359, 0.26222, -0.137369, -0.2951, -0.393673, 0.245482, 0.146364, 0.525044, 0.225167, 0.15045, 0.025279, 0.249294, -0.16576, 0.116195]]}, "free_energy": -617.66284043, "key_value_pairs": {"perms_num": 1}, "mtime": 25.59097711466313, "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", [5.53392, 11.45359, 10.84425, 3.45535, 9.11776, 8.98215, 4.34808, 9.74513, 10.83966, 5.00515, 11.93808, 7.27181, 5.90811, 12.54769, 9.03399, 3.76998, 10.13183, 7.23889, 7.97795, 12.9116, 9.29547, 5.98712, 11.45778, 5.41347, 7.59311, 11.60293, 11.51961, 4.95969, 7.87603, 11.59032, 4.58745, 9.33329, 5.40679, 3.79043, 7.03051, 9.25544, 6.73395, 8.04028, 12.82574, 4.29868, 7.19719, 5.45729, 7.8056, 9.87616, 12.82989, 7.91594, 12.52236, 5.5972, 8.92953, 13.12494, 7.3489, 3.88192, 6.16538, 7.23025, 9.91611, 9.34922, 12.72524, 9.27295, 11.36971, 4.38373, 5.20337, 4.45949, 7.43705, 9.77972, 7.13025, 12.81321, 11.16149, 11.50223, 5.56901, 6.25021, 4.56614, 5.46891, 6.09773, 10.7616, 10.1971, 4.53429, 9.00627, 8.82234, 5.19916, 9.48851, 10.18927, 5.68775, 11.10206, 7.50402, 6.35157, 11.56276, 8.83686, 4.78349, 9.79048, 7.4944, 7.89322, 11.9201, 8.80999, 6.59849, 10.97826, 6.21459, 7.52582, 10.68435, 10.89118, 5.76786, 8.18728, 10.89683, 5.23623, 8.9686, 6.22696, 4.71079, 7.43405, 8.78921, 8.49453, 11.04195, 9.83508, 6.51492, 9.56187, 5.80214, 5.72485, 7.16296, 9.83447, 7.08272, 8.18849, 11.78411, 5.1532, 7.4039, 6.13672, 7.94572, 9.49343, 11.81259, 8.02654, 11.5815, 6.13904, 8.71785, 12.04061, 7.47125, 4.85072, 6.62305, 7.45953, 7.39607, 8.92717, 5.00937, 9.80058, 10.70489, 9.87204, 6.51212, 6.07375, 9.85348, 9.48813, 9.02512, 11.76614, 10.05468, 11.31743, 7.49019, 9.11772, 10.75987, 5.28767, 8.07199, 7.08797, 11.4624, 6.39711, 6.74492, 5.57237, 5.83855, 5.35539, 7.4948, 8.73891, 9.3788, 4.86021, 10.28517, 9.61651, 10.65236, 7.37802, 7.46533, 4.98495, 10.57911, 10.80322, 8.63152, 7.74346, 6.08207, 10.63832, 6.69801, 5.25091, 8.70305, 9.52053, 7.42006, 11.77083, 10.4984, 10.80039, 6.1256, 6.6795, 5.35946, 6.12059, 8.7617, 7.04309, 4.90815, 11.48128, 9.66726, 8.65883, 9.57661, 8.25982, 4.86833, 8.0358, 4.85244, 8.70669, 11.26242, 8.946, 9.91324, 8.71474, 5.3169, 9.89989, 10.4767, 6.7761, 10.75815, 11.21859, 9.46341, 6.2439, 8.17021, 5.12324, 6.28174, 9.14774, 5.88021, 5.54249, 11.80849, 9.01896, 7.48414, 11.35753, 7.51813, 9.95965, 10.05672, 5.66182, 9.94634, 10.82906, 8.30341, 5.54415, 8.77594, 4.77296, 7.49335, 11.19385, 7.10188, 6.30809, 11.60187, 6.83093, 8.68578, 10.17454, 5.23165, 7.50733, 10.78675, 5.65948, 8.67846, 10.40177, 5.93447, 6.29281, 11.80604, 7.55179, 7.50464]]}, "stress": {"__ndarray__": [[6], "float64", [-0.00018116604388788746, -0.00018549140971212455, 5.5992578368298704e-05, 9.430296138297015e-05, 0.0003013275775793919, 0.00042267499800481426]]}, "unique_id": "897db790be286147b7ca463b5f129340", "user": "mse-gucc"}, "55": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [19.132775638, -0.017629895, 0.051668874, -0.017558881, 19.255008235, 0.061318689, 0.051699372, 0.06136013, 19.157542279]]}, "ctime": 20.602622785026472, "energy": -614.74982523, "forces": {"__ndarray__": [[84, 3], "float64", [-0.025173, -0.038146, -0.060853, 0.014751, 0.047488, -0.009868, 0.014267, -0.018719, -0.012877, 0.02186, 0.000707, 0.047554, 0.022871, -0.042676, 0.017976, 0.059666, -0.004008, 0.045148, -0.018846, -0.042998, -0.055143, 0.050042, -0.070807, 0.083331, -0.066178, 0.005801, 0.014356, 0.035598, -0.0114, -0.009198, 0.003549, 0.014009, 0.000808, 0.134636, 0.045794, -0.031361, -0.017054, -0.000684, -0.030485, -0.005212, 0.01984, 0.035459, -0.025775, 0.004451, 0.005991, 0.001483, -0.005533, 0.083664, 0.018448, -0.006061, 0.006272, -3.5e-05, 0.035568, -0.017107, 0.003585, -0.007731, -0.024094, 0.024674, 0.012868, -0.019902, 0.012618, -0.024047, -0.001691, 0.014026, 0.02047, -0.010156, -0.034732, -0.000325, -0.033074, -0.021051, 0.033171, -0.033329, 0.039316, 0.076932, 0.157531, -0.084849, -0.057634, -0.029345, -0.163535, -0.02211, 0.115135, -0.029631, 0.038317, -0.134924, -0.023679, 0.241857, 0.076476, -0.20525, 0.015107, -0.110304, 0.072848, -0.033513, 0.04227, -0.105416, 0.084274, -0.068067, 0.039007, 0.012658, -0.067671, 0.097189, -0.008957, -0.022292, 0.126861, -0.024375, 0.041173, -0.080242, 0.025926, 0.143861, 0.046885, -0.011669, -0.060544, -0.078559, -0.023211, -0.043188, -0.050871, -0.008331, 0.026015, -0.120617, -0.022679, -0.004141, 0.021443, -0.106119, 0.014692, 0.172417, -0.061303, -0.015295, 0.029886, -0.044395, -0.02866, -0.00906, -0.036019, 0.017928, 0.131071, -0.171979, -0.120102, 0.043769, -0.055522, -0.082729, -0.007974, -0.015288, -0.103698, 0.040961, -0.036326, 0.037139, -0.188164, -0.072471, -0.03888, 0.010323, 0.092046, 0.018909, -0.046087, 0.062543, 0.01674, -0.060602, -0.033216, 0.031327, 0.036253, 0.057758, 0.050583, 0.02582, 0.099243, 0.000602, 0.117607, -0.035337, -0.011418, 0.037973, 0.054056, 0.064745, -0.041954, 0.003594, 0.03703, 0.046025, -0.033301, 0.065726, 0.014306, 0.031293, 0.044364, -0.137167, 0.03631, -0.059953, -0.081412, 0.099131, 0.064418, 0.049575, -0.105937, 0.014681, -0.279323, 0.111813, -1.7e-05, 0.023111, -0.082019, -0.014253, 0.010192, 0.076989, -0.093872, -0.229118, 0.087713, -0.078172, 0.110877, 0.074625, 0.060517, 0.063088, 0.041845, 0.063706, -0.103958, -0.05541, 0.046122, 0.024445, -0.036834, 0.039762, -0.053996, 0.141927, 0.014012, 0.192935, -0.131238, 0.079414, -0.054745, 0.051699, -0.026269, 0.031149, -0.062975, -0.02936, -0.053989, -0.109198, 0.030954, 0.164684, 0.065933, 0.08171, 0.069452, 0.016611, -0.051951, 0.025423, 0.013374, -0.195033, 0.126519, 0.086374, 0.018362, 0.080204, -0.086651, 0.128529, -0.048554, -0.091548, 0.021133, -0.01198, -0.111119, -0.108669, -0.011252, -0.067424, -0.043912, 0.022352, 0.087125, -0.014266]]}, "free_energy": -614.76089158, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977116828153, "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", [6.87923, 12.91235, 12.24609, 4.77451, 10.60621, 10.48162, 5.70988, 11.21517, 12.27604, 6.3387, 13.30751, 8.72067, 7.27603, 13.94756, 10.4413, 5.12803, 11.57758, 8.69261, 9.36402, 14.26944, 10.73118, 7.54077, 13.11744, 6.88913, 8.8508, 12.84977, 13.23859, 6.25691, 9.29857, 13.01284, 5.85119, 10.71475, 6.88955, 4.9442, 8.41529, 10.52905, 8.05582, 9.89023, 14.18678, 5.47741, 8.57673, 7.3691, 9.97947, 14.3293, 8.58725, 8.21258, 10.84985, 5.2334, 11.52407, 13.1348, 12.23944, 6.72169, 6.63881, 11.97388, 12.1314, 13.76517, 8.64924, 9.25647, 8.01967, 14.28304, 6.91965, 7.48799, 6.07756, 8.40347, 8.59719, 4.92277, 13.03609, 13.11156, 10.52942, 8.64519, 6.26087, 13.14722, 7.45072, 12.19415, 11.63996, 5.84394, 10.43063, 10.30205, 6.5497, 10.91405, 11.63463, 7.03637, 12.49126, 8.95491, 7.72377, 12.95629, 10.28001, 6.12422, 11.19785, 8.96457, 9.27359, 13.24313, 10.28426, 7.94058, 12.38702, 7.65145, 8.84877, 12.11001, 12.39379, 7.07995, 9.59212, 12.3103, 6.56438, 10.384, 7.68771, 5.9595, 8.84395, 10.28376, 9.83826, 12.35609, 11.30863, 7.86044, 10.94531, 7.28872, 7.05514, 8.56831, 11.25824, 8.36791, 9.64375, 13.14841, 6.49662, 8.85308, 7.71499, 9.29196, 10.74, 12.74993, 9.40256, 12.45555, 7.88756, 10.03618, 13.28199, 8.95244, 6.61862, 8.27642, 9.08582, 8.64018, 10.37225, 6.15181, 11.31236, 12.28279, 11.54913, 7.57257, 7.18723, 11.49919, 10.63408, 10.28203, 12.80415, 11.57001, 12.868, 8.95276, 10.39677, 11.78556, 7.13579, 9.26156, 8.33349, 13.22704, 7.52484, 8.03642, 6.81512, 7.41394, 7.10176, 9.04606, 10.09161, 10.73205, 6.26387, 11.68486, 10.98883, 12.20913, 8.61586, 8.81498, 5.98169, 12.24284, 12.38301, 10.29149, 8.84367, 7.05216, 12.40454, 7.93718, 6.51521, 10.20791, 10.64223, 8.85201, 12.88881, 11.64424, 11.85634, 7.82981, 8.11013, 7.03901, 7.79523, 10.05628, 8.41745, 6.2807, 12.87372, 10.99616, 10.22224, 10.90296, 9.57879, 6.30211, 9.28478, 6.11389, 10.20755, 12.61726, 10.27442, 11.43433, 9.90153, 6.54455, 11.43357, 11.60566, 8.14909, 12.19462, 12.47983, 10.75195, 7.80552, 9.40771, 6.57567, 7.77574, 10.42352, 7.29609, 6.99706, 13.10687, 10.30206, 9.05286, 12.61199, 8.85461, 11.44018, 11.21441, 6.95736, 11.42961, 12.1087, 9.58217, 7.05072, 10.02948, 6.11787, 8.99744, 12.47562, 8.41675, 7.79917, 12.83876, 8.14204, 10.21698, 11.39556, 6.56045, 9.00096, 11.9902, 6.97123, 10.20653, 11.64828, 7.2832, 7.77396, 13.0969, 8.84874, 9.03351]]}, "stress": {"__ndarray__": [[6], "float64", [5.140506916077451e-05, 0.0001233634278730826, 6.554832884002599e-05, 1.3606489894425502e-05, 6.335131762771507e-05, 3.3254760622706e-05]]}, "unique_id": "eeaedeb11b310cf94e2dfe3c73adf34f", "user": "mse-gucc"}, "56": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [15.302630689, 0.212279228, -0.305434897, 0.212025879, 16.267993897, -0.08096116, -0.306809884, -0.080229944, 16.921773493]]}, "ctime": 20.602622813719197, "energy": -613.32137574, "forces": {"__ndarray__": [[84, 3], "float64", [-0.09793, -0.111679, -0.341547, -0.08369, 0.258047, -0.198791, -0.314554, 0.095159, 0.049064, -0.07983, -0.111849, 0.27062, -0.04306, 0.11662, 0.162369, -0.199963, -0.018329, 0.119173, -0.078569, 0.272177, 0.096937, 0.01049, 0.189859, 0.261031, -0.149333, 0.187439, 0.136927, -0.037115, -0.084869, -0.53837, -0.089256, 0.190944, 0.070837, -0.107298, 0.071177, -0.106333, -0.132175, -0.100563, -0.042636, -0.012746, -0.00121, -0.202594, 0.160401, -0.111284, 0.344713, 0.052014, 0.098584, 0.207171, 0.24608, 0.199071, -0.090298, -0.054474, 0.047845, -0.361203, -0.034684, 0.166735, -0.185577, -0.084744, -0.002424, -0.002682, -0.31429, 0.121701, 0.160118, -0.04215, -0.017761, 0.485657, 0.021815, 0.122255, -0.040366, -0.188271, 0.337736, 0.160583, 0.151879, 0.024512, 0.281184, -0.238459, -0.150474, 0.264601, 0.040693, -0.230153, 0.451741, 0.191226, 0.415525, -0.526881, -0.0847, -0.099686, 0.11313, -0.20577, 0.131151, -0.197136, 0.236758, 0.357399, 0.234627, 0.287603, -0.233219, -0.283055, -0.099595, 0.400438, 0.149611, -0.042233, -0.51079, 0.097986, -0.099125, 0.275752, -0.278524, -0.037904, -0.386289, 0.128491, 0.479403, -0.596671, -0.169132, 0.213813, -0.363591, 0.082246, 0.344076, 0.022518, -0.00683, -0.027985, -0.268868, 0.065279, 0.116101, -0.502473, -0.10875, -0.333962, 0.021704, -0.112124, -0.010853, -0.107237, -0.081364, -0.186357, -0.079866, -0.096919, -0.266428, -0.375172, 0.096384, 0.305931, -0.009597, -0.51815, 0.168078, 0.5765, 0.509336, 0.098766, -0.295926, 0.108023, -0.081932, 0.224704, -0.386128, 0.025636, 0.424071, 0.123929, -0.077858, 0.17231, -0.135055, -0.244835, -0.229939, -0.345812, -0.208783, 0.169292, -0.219334, 0.080996, 0.015824, 0.291834, -0.092239, 0.040484, -0.502594, 0.161772, -0.013443, -0.022581, 0.082263, -0.033815, 0.252562, 0.003195, -0.185667, -0.235331, 0.354785, 0.030069, -0.418915, 0.031719, 0.165948, 0.411056, 0.128661, -0.182532, -0.04198, -0.129521, 0.17731, -0.082825, -0.218861, -0.050401, 0.024361, -0.086598, 0.03237, 0.055851, 0.364427, -0.009845, -0.143267, -0.123978, -0.04003, 0.058562, 0.058641, -0.388449, 0.240592, 0.313077, -0.413398, -0.026965, 0.028276, 0.078914, 0.12755, -0.604199, 0.211726, -0.050046, -0.277295, -0.059869, -0.115358, -0.327696, 0.167255, 0.092124, 0.022482, -0.163242, -0.13079, 0.295855, -0.012939, -0.226814, 0.360209, 0.092771, 0.402011, 0.157257, -0.510128, 0.480684, 0.131816, 0.265801, -0.475867, -0.207043, 0.019194, 0.054584, 0.098155, -0.069984, -0.013748, -0.015343, 0.179846, 0.209074, 0.418184, -0.380982, 0.1021, -0.063099, 0.479801, 0.089933, 0.345253, -0.239336, -0.299414, -0.051004, 0.105441, 0.23744]]}, "free_energy": -613.48368389, "key_value_pairs": {"perms_num": 1}, "mtime": 25.59097711809822, "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", [5.12656, 11.40274, 10.8913, 2.96656, 8.89353, 9.11828, 3.79105, 9.8125, 10.78243, 4.47219, 11.7097, 7.185, 5.2233, 12.40184, 8.9756, 3.22593, 10.02961, 7.33548, 7.29653, 12.98201, 9.09478, 5.76915, 11.4361, 5.49604, 7.02087, 11.09407, 11.75357, 4.37672, 8.09272, 11.9594, 3.76031, 8.99775, 5.5152, 3.33085, 6.83341, 8.99977, 6.29101, 8.46929, 12.94028, 3.61389, 6.86119, 6.04877, 8.08373, 12.86831, 7.00284, 9.06634, 9.3492, 12.8619, 10.2305, 12.35555, 7.48203, 8.5782, 11.26032, 4.69695, 7.20955, 6.40414, 12.98942, 5.08336, 6.05936, 4.52411, 4.46226, 4.50294, 7.53499, 9.38231, 7.08408, 12.88603, 10.61349, 11.18856, 5.57513, 5.76323, 4.22018, 5.69581, 5.58364, 10.67657, 10.1935, 4.04024, 8.87134, 8.89623, 4.65412, 9.44722, 10.22997, 5.13295, 10.90037, 7.53574, 5.7757, 11.46971, 8.83555, 4.21472, 9.6232, 7.56277, 7.29899, 11.91982, 8.81449, 6.09309, 10.73723, 6.32139, 6.99276, 10.47273, 10.82204, 5.11165, 8.18545, 11.12035, 4.55704, 8.78073, 6.25461, 4.31759, 7.35486, 8.87664, 7.932, 11.15234, 9.9189, 5.80933, 9.38722, 5.75261, 5.02302, 7.03641, 10.14535, 6.48427, 8.19979, 11.8708, 4.62051, 7.25536, 6.3269, 7.43468, 9.18568, 11.3833, 7.539, 10.93556, 6.52893, 8.12126, 11.85192, 7.49557, 4.86701, 6.71789, 7.65772, 6.77892, 8.69111, 5.11118, 9.18039, 10.60967, 9.89319, 5.86991, 5.97357, 10.07711, 8.82041, 8.92683, 11.86809, 9.66312, 11.42261, 7.53462, 8.54489, 10.51028, 5.51492, 7.38172, 6.85204, 11.9936, 5.64993, 6.41945, 5.39303, 5.26144, 5.27166, 7.59165, 8.1452, 9.16724, 5.05578, 9.58799, 9.50629, 10.73317, 6.78266, 7.25952, 4.93603, 10.04197, 10.69368, 8.75988, 7.04658, 5.86264, 10.91898, 6.08825, 5.21709, 8.83181, 8.90795, 7.3503, 11.94244, 9.95388, 10.5883, 6.2147, 6.09304, 5.13283, 6.23639, 8.11757, 6.86721, 4.96305, 10.84517, 9.56115, 8.79439, 8.97603, 8.06688, 4.99804, 7.4084, 4.79274, 8.85956, 10.58416, 8.83474, 10.02768, 8.00614, 5.21721, 10.13034, 9.77658, 6.71723, 10.87538, 10.59813, 9.24688, 6.4114, 7.57285, 4.99445, 6.43692, 8.51971, 5.73404, 5.71747, 11.1606, 8.82407, 7.62963, 10.69621, 7.43384, 10.06955, 9.366, 5.61848, 10.11013, 10.20177, 8.08354, 5.71037, 8.16262, 4.63609, 7.68342, 10.60044, 6.90676, 6.45053, 10.99259, 6.67457, 8.85282, 9.53104, 5.0953, 7.70262, 10.15182, 5.5128, 8.88283, 9.75639, 5.7961, 6.48408, 11.22311, 7.36469, 7.65647]]}, "stress": {"__ndarray__": [[6], "float64", [-0.00243616087597825, -0.0016691730270440856, -0.0015237708304475092, 0.0009145059171244151, -4.2598299784153245e-05, -0.000944870859021837]]}, "unique_id": "30e9604ec80cec897d4ae5b76108efd2", "user": "mse-gucc"}, "57": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [15.967157823, 0.297204802, 0.234969336, 0.296669923, 15.914280765, 0.711169963, 0.233982485, 0.711205849, 16.979969816]]}, "ctime": 20.60262284234205, "energy": -619.25821386, "forces": {"__ndarray__": [[84, 3], "float64", [-0.169414, -0.109876, -0.165695, -0.10562, 0.241254, 0.006469, 0.030269, -0.000965, 0.0629, -0.176812, 0.137599, 0.151732, 0.034897, 0.154373, 0.175205, -0.035092, 0.101512, 0.093689, 0.016969, -0.023992, -0.054287, -0.041989, -0.024428, -0.113433, -0.043819, 0.086933, -0.310831, -0.003201, 0.185489, 0.149789, -0.151781, -0.14447, -0.023013, -0.170784, 0.089198, 0.318594, -0.059922, 0.049899, -0.030398, -0.122056, 0.066374, -0.062411, -0.019862, 0.155816, -0.0389, -0.182492, 0.077328, 0.084874, -0.163637, 0.257815, -0.051228, -0.088272, 0.091084, 0.021862, -0.2404, -0.021226, 0.030337, -0.072479, 0.235383, -0.036229, -0.054949, 0.117871, 0.207121, -0.309172, -0.301596, 0.261573, 0.146338, 0.193842, 0.111443, 0.027661, 0.098362, -0.450363, 0.108489, -0.157103, -0.297452, 0.150937, -0.070548, -0.000825, 0.057882, -0.190754, -0.133241, 0.030459, -0.076767, 0.017721, 0.12039, -0.20066, 0.099233, 0.248142, 0.066385, 0.096957, 0.079698, -0.175614, -0.043034, 0.017299, -0.015088, 0.010274, 0.07391, -0.18554, -0.200178, 0.16862, 0.063991, -0.070439, 0.286202, -0.094797, 0.173806, 0.044326, -0.055743, -0.098339, -0.192376, -0.025938, -0.161378, -0.185713, 0.114968, 0.17872, -0.153929, 0.115517, -0.032715, 0.112321, 0.0035, -0.258344, 0.125619, 0.122323, 0.11784, 0.009538, -0.019658, -0.048434, 0.038061, -0.068863, -0.171813, -0.009389, -0.17413, 0.192603, -0.228863, -0.093015, 0.170805, 0.225441, -0.066244, 0.020697, 0.189199, -0.035152, -0.097517, 0.223987, -0.075515, 0.111483, 0.057727, -0.028062, -0.02285, -0.058688, -0.086246, -0.044486, -0.032852, -0.022933, 0.012039, 0.006671, -0.082721, -0.066921, 0.171804, 0.158806, 0.111755, 0.044019, -0.100499, 0.047549, -0.346764, 0.167658, 0.053304, -0.051574, 0.020798, -0.033061, -0.19467, -0.009457, 0.15665, -0.19037, -0.050045, 0.129243, -0.008734, 0.252386, 0.063574, 0.01556, -0.020065, -0.252385, -0.086834, 0.086301, 0.006935, -0.005614, -0.004819, 0.073178, 0.082507, 0.012984, -0.022416, -0.117771, 0.02015, -0.097225, 0.14035, 0.021832, -0.170724, 0.278664, -0.18058, 0.048934, 0.044491, -0.171058, -0.197362, -0.01262, -0.192062, 0.194458, -0.047096, -0.120083, 0.112983, 0.085896, -0.141783, 0.238209, 0.119225, 0.048763, -0.106908, 0.044895, -0.101715, -0.186819, 0.20951, -0.276214, 0.03063, 0.128299, 0.228078, 0.119812, 0.06597, 0.283412, 0.16552, 0.20359, -0.05061, 0.093616, -0.038909, 0.171888, -0.218839, -0.147478, -0.146978, 0.046564, 0.149575, 0.039136, 0.122729, 0.055776, 0.222368, -0.281291, 0.200702, 0.126506, -0.097155, -0.138079, -0.078105, -0.029424, -0.179503, -0.201811, -0.057869, -0.032302, -0.214353, 0.142827]]}, "free_energy": -619.26831359, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977119492216, "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", [5.62162, 11.71295, 11.5648, 3.52997, 9.19734, 9.71865, 4.32321, 10.03925, 11.48088, 5.14587, 11.97594, 7.86989, 5.83624, 12.65756, 9.65541, 3.8371, 10.30704, 7.95951, 7.9113, 13.25821, 9.91039, 6.45576, 11.78217, 6.26001, 7.50669, 11.47547, 12.59977, 4.83437, 8.12406, 12.4319, 4.42388, 9.41454, 6.10504, 3.90454, 7.09682, 9.56608, 6.67826, 8.61549, 13.67497, 4.20811, 7.16045, 6.58682, 8.73521, 13.18005, 7.8388, 10.95071, 12.67117, 8.04465, 7.89437, 6.66161, 13.75169, 5.71349, 6.15872, 5.18752, 7.32824, 7.41184, 4.23324, 11.66364, 11.84719, 9.99649, 7.25764, 5.0285, 12.36728, 9.99804, 7.69297, 13.50715, 11.06073, 11.37376, 6.16273, 6.25752, 4.52861, 6.79483, 6.14922, 10.97028, 10.94953, 4.60949, 9.14841, 9.55452, 5.21765, 9.69651, 10.94753, 5.7941, 11.16382, 8.2043, 6.40302, 11.72932, 9.55476, 4.82769, 9.90146, 8.19032, 7.94661, 12.19961, 9.59484, 6.76618, 11.00588, 6.99233, 7.5382, 10.83871, 11.68023, 5.67281, 8.36644, 11.75717, 5.18553, 9.08844, 6.83106, 4.882, 7.62112, 9.50903, 8.56816, 11.39092, 10.69405, 6.49644, 9.64224, 6.3894, 5.70448, 7.2912, 10.73174, 6.99225, 8.39605, 12.63881, 5.21097, 7.51577, 6.87673, 7.92517, 9.47068, 12.15943, 8.21193, 11.22446, 7.24257, 8.79203, 12.1601, 8.24791, 5.47099, 7.05434, 8.26748, 7.43445, 8.95643, 5.71662, 9.83994, 10.94835, 10.66517, 6.49929, 6.21261, 10.76724, 9.21728, 9.06985, 12.12942, 10.36223, 11.76638, 8.24644, 9.14432, 10.54425, 6.53404, 7.95643, 7.08286, 12.7364, 6.2617, 6.64704, 6.00226, 6.23499, 5.94947, 8.33218, 8.81222, 9.41274, 5.73433, 10.22793, 9.78982, 11.43552, 7.41467, 7.48554, 5.33404, 10.89319, 11.17291, 9.58317, 7.58828, 5.89889, 11.77164, 6.75981, 5.46867, 9.56414, 9.43041, 7.64232, 12.55778, 10.55237, 10.82648, 6.97732, 6.74814, 5.50236, 6.99699, 8.85889, 7.12106, 5.65748, 11.54711, 9.79626, 9.55982, 9.66736, 8.31459, 5.68471, 8.05316, 4.94088, 9.5981, 11.25737, 9.10155, 10.77799, 8.66115, 5.36588, 10.82747, 10.31565, 6.96753, 11.55267, 11.23724, 9.50093, 7.17736, 8.23125, 5.30382, 7.15516, 9.21849, 6.03706, 6.4128, 11.81633, 9.07792, 8.41654, 11.28342, 7.65656, 10.8262, 9.96432, 5.78685, 10.82441, 10.88533, 8.35487, 6.45843, 8.80869, 4.91021, 8.36643, 11.27545, 7.17255, 7.21076, 11.60201, 6.91063, 9.61864, 10.20091, 5.32833, 8.40121, 10.78529, 5.74136, 9.60514, 10.47072, 6.03384, 7.18643, 11.87236, 7.61393, 8.43221]]}, "stress": {"__ndarray__": [[6], "float64", [-5.586774818578104e-05, 5.4569514287597316e-05, 0.000707437610364112, 8.504680334928527e-05, 0.00011518705091817553, 0.0002700576168587168]]}, "unique_id": "5d338ce852c152ce22bb8295c10edf06", "user": "mse-gucc"}, "58": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [14.554219489, 0.277802958, -0.316025854, 0.278571338, 14.138264632, -0.424946844, -0.316616521, -0.423511348, 16.702607482]]}, "ctime": 20.60262287078557, "energy": -618.53785558, "forces": {"__ndarray__": [[84, 3], "float64", [0.053792, 0.391445, -0.555218, -0.145805, 0.386821, -0.293675, -0.205176, 0.232678, 0.076709, -0.236606, 0.208988, 0.185342, -0.207537, 0.372129, 6.5e-05, -0.626703, -0.051829, -0.013051, -0.260382, 0.670913, -0.066575, 0.023194, -0.027304, 0.394468, 0.007025, 0.106553, -0.401931, -0.505266, -0.025084, 0.008426, -0.117475, -0.08561, 0.389673, 0.260648, -0.004754, -0.119534, 0.080196, 0.575257, 0.036523, -0.575221, -0.574279, -0.057459, -0.307531, 0.332851, -0.179936, -0.474827, -0.171169, 0.053495, -0.167262, 0.415367, -0.030436, -0.663953, -0.383496, 0.178587, -0.274432, -0.118313, 0.23635, 0.255429, 0.511716, 0.171435, -0.131734, -0.162705, 0.016012, -0.198027, 0.148595, 0.300088, -0.237638, 0.084557, 0.473973, -0.242272, -0.53545, 0.082078, 0.02108, 0.446728, -0.044065, -0.165606, 0.161889, 0.290457, -0.156244, -0.156576, 0.210469, -0.321847, 0.411015, 0.081384, 0.04776, 0.404047, 0.105612, -0.263025, 0.320487, 0.163896, -0.423715, 0.816386, 0.790069, 0.415869, 0.127, -0.264226, 0.196554, -0.569909, 0.582916, -0.257485, -0.294623, 0.348466, -0.091802, 0.239001, -0.368571, 0.146977, -0.238163, -0.218238, 0.350086, -0.231311, 0.153599, -0.066961, 0.023241, -0.065196, -0.317168, -0.516009, -0.058674, 0.02979, -0.38791, 0.402367, -0.558227, -0.489673, -0.772368, 0.237172, 0.332688, 0.462094, -0.21233, 0.470979, 0.032347, 0.42098, 0.556302, -0.470406, -0.127669, -0.040532, -0.177267, 0.645762, 0.428477, -0.346645, -0.211502, -0.137794, 0.486991, -0.076889, -0.398009, 0.064017, 0.85928, -0.725886, 0.473679, 0.413336, 0.245183, -0.693711, 0.728833, 0.067281, -0.324419, 0.089487, -0.682813, 0.277106, -0.130723, -0.506227, -0.440323, 0.697352, -0.437644, -0.744339, 0.534584, 0.269031, -0.104326, 0.019896, -0.126073, 0.313891, -0.035849, -0.123903, -0.142753, 0.037691, -0.043811, -0.103518, -0.150748, 0.049623, 0.014288, -0.482519, 0.064675, -0.348991, 0.614523, 0.274541, -0.62614, 0.027011, -0.364848, 0.17032, -0.640736, 0.202632, 0.210068, 0.655561, 0.245504, 0.003119, 0.106648, 0.263148, -3.7e-05, 0.36219, -0.198594, -0.234801, -0.111185, -0.459327, 0.926417, 0.410473, -0.130944, 0.115939, 0.204097, -0.130018, -0.090662, 0.235098, 0.633698, -0.014764, -0.32168, -0.330148, 0.029771, 0.664963, -0.622194, 0.235288, 0.126063, 0.138614, 0.003691, -0.435632, -0.123393, -0.169623, 0.770238, 0.108085, 0.091655, -0.000646, 0.132873, -0.030976, 0.024222, -0.074613, -0.318676, -0.444604, -0.471631, -0.385695, 0.549701, -0.078364, -0.027497, 0.109951, -0.254503, 0.493081, 0.24555, 0.037659, -0.210943, 0.234605, 0.4399, -0.069523, -0.333015, -0.625491, -0.183816, 0.001988, -0.237633, -0.367215]]}, "free_energy": -618.54919801, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977121032473, "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", [4.61862, 10.10703, 10.54646, 2.57181, 7.76047, 8.73685, 3.3966, 8.52028, 10.45083, 4.20653, 10.44861, 6.85745, 4.96895, 11.12132, 8.6401, 2.97192, 8.86209, 6.97723, 7.02322, 11.57971, 8.88544, 5.46258, 10.19779, 5.14807, 6.53896, 10.01711, 11.4828, 3.94045, 6.74736, 11.45285, 3.53935, 7.88735, 5.11658, 2.8058, 5.68958, 8.83507, 5.64703, 7.07029, 12.62443, 3.31359, 5.84942, 5.54796, 7.86313, 11.61495, 6.89468, 9.99872, 11.03631, 6.9467, 7.00061, 5.2943, 12.71545, 4.86422, 4.67768, 4.36765, 6.13779, 6.03401, 3.23484, 10.55135, 10.52565, 9.0258, 6.07858, 3.71269, 11.54613, 8.21861, 5.10793, 3.33757, 11.96524, 8.74857, 8.82343, 7.81744, 2.64976, 10.52589, 5.1797, 9.43415, 9.87869, 3.64312, 7.65513, 8.54657, 4.2712, 8.19368, 9.89109, 4.86402, 9.64228, 7.18434, 5.46416, 10.16576, 8.50553, 3.92003, 8.39405, 7.20406, 6.996, 10.55747, 8.50469, 5.79771, 9.49813, 5.96305, 6.55599, 9.34845, 10.58008, 4.7279, 6.93397, 10.71484, 4.26782, 7.60033, 5.91046, 3.81139, 6.12124, 8.59331, 7.58849, 9.79143, 9.58552, 5.56298, 8.11497, 5.46349, 4.74753, 5.85044, 9.7388, 5.99976, 6.95802, 11.58648, 4.27999, 6.08157, 5.9896, 6.91422, 8.01842, 11.12215, 7.24173, 9.72536, 6.18437, 7.83239, 10.5762, 7.23813, 4.34356, 5.5093, 7.3579, 6.47338, 7.41426, 4.7885, 8.87666, 9.41152, 9.59488, 5.54496, 4.7755, 9.79048, 8.20301, 7.60007, 11.06833, 9.37199, 10.17193, 7.27708, 8.17702, 8.99281, 5.5414, 6.93347, 5.66905, 11.67312, 5.35418, 5.26626, 5.14749, 5.1913, 4.44804, 7.41406, 7.82602, 7.85746, 4.76205, 9.24665, 8.2986, 10.391, 6.4113, 6.01787, 4.30755, 9.96092, 9.71296, 8.61857, 6.54044, 4.41728, 10.84505, 5.78061, 3.98508, 8.62502, 8.26546, 6.17678, 11.27644, 9.44877, 9.12314, 6.19883, 5.9331, 4.34882, 6.17454, 7.91633, 5.50554, 4.3369, 10.9142, 8.43011, 8.66094, 8.69005, 6.79859, 4.67104, 7.05291, 3.47243, 8.63222, 10.29224, 7.62521, 9.80787, 7.65136, 3.61094, 10.03678, 9.24613, 5.47232, 10.60117, 10.29502, 8.03891, 6.19693, 7.21915, 3.917, 6.20274, 8.24412, 4.52012, 5.41745, 10.93339, 7.60219, 7.41816, 10.24705, 6.21672, 9.836, 8.98368, 4.26227, 9.90073, 9.89352, 6.84515, 5.43557, 7.81601, 3.45949, 7.4611, 10.22927, 5.73828, 6.21965, 10.54591, 5.49877, 8.6722, 9.14708, 3.86164, 7.47252, 9.71953, 4.28503, 8.70557, 9.39332, 4.59424, 6.2249, 10.83199, 6.21139, 7.46565]]}, "stress": {"__ndarray__": [[6], "float64", [-0.006357245429604511, -0.008809921338729848, -0.003140365384615154, -0.0011895504997747124, -0.0011012393871525903, 0.00019816167323766755]]}, "unique_id": "f7ed0349da9e0aae96e7c43073ceb24b", "user": "mse-gucc"}, "59": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [19.291388911, -0.028651821, -0.045143311, -0.028772855, 19.204169854, -0.004632827, -0.045117785, -0.004687011, 19.285253732]]}, "ctime": 20.602622898712532, "energy": -618.12668876, "forces": {"__ndarray__": [[84, 3], "float64", [0.012476, -0.025705, 0.012211, 0.062501, -0.000513, -0.002295, -0.028377, 0.029697, 0.066395, 0.068852, -0.026985, 0.023014, -0.042732, 0.04976, 0.048753, -0.008679, 0.001777, 0.006697, 0.009482, -0.003754, 0.054667, -0.022821, 0.10851, -0.051266, 0.004413, 0.057775, 0.129776, -0.012595, -0.020262, -0.006403, 0.004659, 0.051676, -0.042047, -0.115137, -0.04362, -0.041748, 0.033049, 0.011997, 0.005797, -0.047633, -0.007794, 0.017047, -0.027075, 0.064422, -0.026984, -0.034938, -0.12541, 0.010483, -0.003844, -0.036434, -0.083232, 0.069701, 0.059273, 0.064609, 0.050286, 0.010855, 0.068147, 0.012908, -0.022451, -0.090478, -0.019568, -0.051209, 0.048901, 0.048139, -0.026325, 0.011879, -0.003268, -0.01532, -0.001267, -0.016392, -0.105283, -0.071791, -0.030447, -0.015604, 0.014286, 0.029853, 0.087525, 0.017031, -0.116621, -0.015677, -0.064742, -0.10954, -0.037637, 0.009673, -0.000852, 0.062018, -0.072853, -0.003233, -0.014601, -0.018843, 0.098039, 0.032153, -0.118269, 0.093652, 0.02753, 0.042601, -0.039709, -0.13236, -0.07628, 0.093134, 0.060937, 0.106735, -0.02929, -0.002234, 0.106428, 0.035821, -0.002909, 0.01507, 0.014956, 0.113846, 0.07344, 0.022697, 0.128946, -0.032774, 0.023571, -0.152624, -0.052178, -0.069254, 0.046564, -0.029924, 0.096951, -0.093397, -0.055668, -0.082784, 0.038433, -0.026884, -0.109932, -0.035481, -0.011832, -0.136146, -0.118061, 0.069303, 0.085087, -0.101006, 0.064776, 0.101731, -0.123221, -0.112375, 0.117384, -0.034991, -0.008666, 0.00483, -0.015664, 0.020861, -0.081393, -0.051519, 0.035149, -0.026435, 0.047425, 0.030373, 0.010998, 0.128723, 0.088678, -0.018475, -0.004328, 0.04069, -0.062054, -0.1409, 0.013886, -0.16093, 0.097, -0.087111, -0.014811, -0.013992, -0.001538, -0.002027, -0.04585, -0.041532, 0.085872, 0.05685, -0.020905, -0.001538, -0.093343, -0.059914, -0.017584, 0.043791, 0.019669, 0.012573, 0.014839, 0.031224, -0.014036, 0.075407, -0.096863, 0.107224, -0.010424, 0.040819, -0.103133, 0.158555, -0.110129, -0.032446, 0.100677, -0.00898, -0.021851, 0.013804, -0.026277, 0.005934, -0.137698, 0.09402, 0.102228, 0.080143, 0.074827, -0.020489, 0.118488, -0.099729, 0.03162, 0.013996, 0.014671, 0.006004, -0.013867, 0.007715, 0.073315, 0.056447, -0.074168, 0.057596, -0.023651, -0.007435, 0.012638, 0.035617, 0.007979, -0.064341, 0.026287, 0.035415, 0.021065, -0.126162, 0.044593, 0.062724, -0.023594, -0.034596, 0.050516, 0.004221, 0.055747, 0.042485, -0.011162, -0.007793, -0.038719, -0.001603, -0.129155, 0.008695, -0.060236, 0.050379, -0.055167, -0.025904, 0.055234, 0.005126, 0.034366, 0.071761, -0.06385, -0.080448, 0.043442, 0.01936, 0.120885, -0.059926]]}, "free_energy": -618.22937238, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977123001004, "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", [6.95282, 12.81141, 12.25349, 4.81226, 10.46995, 10.45313, 5.69129, 11.19119, 12.21045, 6.40584, 13.23159, 8.67851, 7.21916, 13.85278, 10.45438, 5.13075, 11.57143, 8.7435, 9.28379, 14.36273, 10.6741, 7.68675, 12.99267, 6.95886, 8.88565, 12.62525, 13.1814, 6.18749, 9.31595, 13.12217, 5.67549, 10.6607, 6.87655, 5.10986, 8.33753, 10.41837, 7.99795, 9.72247, 14.31305, 5.40661, 8.49189, 7.19558, 10.0775, 14.42393, 8.61196, 12.25882, 13.83284, 8.89927, 9.0816, 7.71737, 14.2838, 6.96665, 7.58516, 5.79601, 11.11819, 8.745, 14.30178, 12.27868, 12.77982, 6.87495, 7.3208, 5.84498, 7.23049, 12.48608, 7.46025, 13.12593, 13.66307, 11.05752, 7.06902, 9.46022, 5.29089, 7.04616, 7.49272, 12.09282, 11.62316, 5.88911, 10.34389, 10.2725, 6.55303, 10.84021, 11.63322, 7.08282, 12.40803, 8.94725, 7.7366, 12.90346, 10.28213, 6.11965, 11.1407, 8.94199, 9.27977, 13.32383, 10.29506, 8.03055, 12.25546, 7.71617, 8.88733, 11.93175, 12.31465, 7.0075, 9.51799, 12.40765, 6.45216, 10.33832, 7.59333, 6.10015, 8.79749, 10.20999, 9.89064, 12.47112, 11.34283, 7.74193, 10.90492, 7.13492, 6.96357, 8.45022, 11.38429, 8.32559, 9.52702, 13.27338, 6.40469, 8.76892, 7.5836, 9.27887, 10.58047, 12.82118, 9.49632, 12.48216, 7.91453, 10.09928, 13.3717, 8.94785, 6.61353, 8.20024, 8.94272, 8.68367, 10.21682, 6.44044, 11.1786, 12.03819, 11.32962, 7.77846, 7.36004, 11.37381, 10.57399, 10.16772, 12.81259, 11.63782, 12.9162, 8.95354, 10.41824, 11.791, 7.1941, 9.24491, 8.21211, 13.3078, 7.48261, 7.96248, 6.7012, 7.41759, 7.1005, 8.95424, 10.0583, 10.6911, 6.37762, 11.58617, 10.90072, 12.14208, 8.6631, 8.78191, 6.32185, 12.0081, 12.11471, 10.15473, 8.96038, 7.26805, 12.1899, 7.96819, 6.58891, 10.15396, 10.74223, 8.74205, 13.26849, 11.83053, 12.09173, 7.60811, 7.90687, 6.70528, 7.58973, 10.00711, 8.36473, 6.30627, 12.8289, 10.972, 10.17312, 10.88702, 9.55859, 6.30859, 9.2851, 6.09645, 10.17267, 12.59136, 10.22149, 11.42835, 9.90732, 6.55301, 11.43677, 11.81046, 7.95697, 12.40747, 12.74253, 10.7985, 7.62535, 9.41604, 6.24506, 7.59597, 10.42337, 7.20439, 6.9852, 13.13061, 10.26107, 8.99304, 12.6435, 8.81776, 11.44627, 11.26772, 6.91616, 11.44185, 12.11654, 9.54521, 6.99689, 10.03429, 6.03929, 8.98305, 12.4339, 8.41858, 7.77378, 12.81413, 8.14187, 10.22724, 11.35113, 6.52929, 8.99658, 11.96212, 6.9641, 10.221, 11.59297, 7.25593, 7.76116, 13.05645, 8.85823, 9.0098]]}, "stress": {"__ndarray__": [[6], "float64", [8.173256200344127e-05, 5.6142374587319915e-05, 0.00010140579876822529, 3.751146984655838e-06, 8.24316110255402e-05, 8.462238072872522e-05]]}, "unique_id": "96e2669951c86b486785bd06a9800525", "user": "mse-gucc"}, "60": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [18.329787578, 0.387907097, -0.020899781, 0.388264061, 18.290995182, 0.000815338, -0.02066018, 0.000566034, 18.585194875]]}, "ctime": 20.602622927592936, "energy": -616.00686403, "forces": {"__ndarray__": [[84, 3], "float64", [-0.048043, 0.117533, 0.156232, -0.079747, -0.030539, 0.070602, 0.05824, 0.012902, 0.014406, 0.027274, -0.023364, -0.065222, 0.004847, 0.048476, 0.039211, -0.092932, 0.113117, -0.007132, -0.046995, -0.097936, -0.083204, -0.036513, 0.096901, 0.080136, -0.16724, -0.034559, 0.079347, 0.075923, 0.054918, -0.027812, -0.119977, -0.0297, 0.013171, 0.036557, 0.037566, 0.093104, -0.085467, -0.270728, -0.061651, 0.170117, 0.074682, -0.186084, -0.057888, 0.136905, 0.167135, -0.026433, 0.033983, -0.001022, 0.087972, -0.087903, 0.326604, -0.030236, -0.040782, 0.009481, 0.154182, -0.027656, 0.12943, 0.064931, -0.138122, -0.070922, 0.117836, -0.002182, -0.06086, 0.012128, -0.104903, -0.141879, 0.042882, -0.058357, 0.018806, 0.014205, -0.066394, -0.062178, -0.067372, 0.09624, 0.08411, -0.170888, -0.0833, -0.043744, 0.019207, -0.009852, -0.109597, 0.022799, 0.121224, -0.218446, -0.084375, -0.133127, -0.051131, 0.007956, -0.071385, 0.041595, -0.050716, 0.070153, -0.146779, 0.081277, 0.114881, 0.070299, 0.006013, -0.202117, -0.255273, 0.249361, 0.015875, 0.118152, 0.060169, -0.021409, -0.031629, 0.075584, 0.116339, 0.060125, -0.017927, 0.164579, -0.139858, 0.053219, -0.093447, 0.116141, 0.032379, -0.076874, -0.001337, -0.132007, -0.105664, -0.050266, 0.096253, 0.108843, -0.03482, -0.060409, 0.191312, 0.097669, -0.045824, -0.076825, -0.004601, 0.032273, 0.081248, 0.116265, 0.013824, 0.041387, -0.072111, 0.053749, -0.076289, 0.128301, -0.014883, -0.076054, -0.117257, 0.011088, -0.07688, -0.025358, 0.09037, 0.033749, -0.042448, 0.063898, -0.116187, 0.035091, 0.072715, 0.027003, -0.172352, -0.190821, 0.034462, -0.126305, -0.131295, 0.050977, 0.176664, 0.08293, -0.106775, -0.00024, -0.131116, 0.16951, -0.016499, -0.077464, 0.115824, 0.086554, -0.020816, -0.06578, 0.227756, 0.05519, 0.101656, -0.031553, 0.130131, -0.090093, 0.073323, -0.115242, 0.064387, -0.001421, 0.03719, 0.116598, -0.064089, -0.071468, -0.017937, 0.027917, -0.175848, 0.007082, 0.045476, 0.175595, -0.136242, -0.274529, 0.103779, 0.01406, 0.103854, -0.025347, 0.051384, 0.115855, 0.115513, 0.010732, -0.151706, 0.019568, 0.003111, 0.062323, -0.019164, -0.026636, 0.212385, 0.074177, 0.063847, 0.17221, 0.196565, 0.050225, -0.09279, -0.164424, -0.173178, -0.066955, 0.022106, -0.087806, -0.271739, -0.044092, -0.121552, -0.108289, 0.082643, -0.021495, -0.034142, 0.073009, -0.005597, -0.040555, -0.005618, 0.075667, -0.052994, -0.00337, 0.06417, 0.023082, -0.041666, 0.013231, 0.137894, -0.119495, 0.017745, -0.022227, -0.016862, -0.008874, -0.088102, -0.064599, 0.062497, 0.197879, -0.156237, 6e-05, -0.084081, -0.066805, 0.097463, 0.084603]]}, "free_energy": -616.1370141, "key_value_pairs": {"perms_num": 1}, "mtime": 25.59097712459624, "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", [7.1598, 12.30101, 12.00684, 4.84774, 9.71578, 9.99914, 5.49065, 10.9542, 11.70069, 6.55161, 12.78101, 8.09368, 6.86227, 13.38423, 10.12399, 4.9991, 11.28302, 8.55028, 8.94957, 14.1854, 10.18247, 6.00943, 9.14699, 12.91128, 5.30456, 10.25375, 6.60314, 9.48583, 13.16028, 12.03559, 6.91631, 11.56101, 5.90726, 5.45372, 7.71467, 11.34433, 7.90243, 9.21949, 13.99225, 5.35289, 8.07332, 6.68137, 8.83486, 11.18887, 13.61633, 8.67575, 13.29019, 6.72909, 10.05839, 14.11143, 8.27565, 5.00837, 7.47806, 8.80965, 8.08248, 10.18915, 4.55973, 11.71821, 12.8864, 11.78766, 6.79821, 5.9808, 11.84248, 10.92695, 10.22423, 13.91116, 10.56322, 12.44519, 5.63413, 6.30559, 5.55312, 8.40015, 7.45218, 11.60817, 11.18056, 5.94144, 9.92481, 9.87051, 6.38438, 10.501, 11.24639, 7.0543, 11.91754, 8.60796, 7.53846, 12.5397, 9.9372, 5.97975, 10.79872, 8.60499, 9.02487, 13.11531, 9.93362, 8.06768, 11.497, 7.6281, 8.8332, 11.27146, 11.54203, 6.77214, 9.23384, 12.12996, 6.17043, 10.01016, 7.22839, 6.50213, 8.57156, 9.78589, 9.68303, 12.43485, 11.20307, 7.37848, 10.75787, 6.53676, 6.51907, 8.01914, 11.16523, 8.15328, 9.24852, 12.9166, 6.22403, 8.4306, 7.26099, 9.07113, 10.49932, 12.77319, 9.14574, 12.4559, 7.30838, 9.83573, 13.06667, 8.57483, 6.08908, 7.72153, 8.65234, 8.36058, 10.01024, 5.62508, 11.1714, 12.09164, 11.23164, 7.36193, 6.74885, 11.26514, 10.54443, 10.03286, 12.87683, 11.11378, 12.27134, 8.6672, 10.24703, 11.76698, 6.46297, 9.09688, 8.11919, 12.56014, 7.51344, 7.84743, 6.71363, 6.94967, 6.43651, 8.6085, 9.8051, 10.42815, 5.92879, 11.40449, 10.70536, 11.83837, 8.43703, 8.52637, 5.93395, 11.7403, 11.87904, 9.83992, 8.7351, 6.98435, 11.85591, 7.7398, 6.23701, 9.87547, 10.4452, 8.54623, 12.56853, 11.36885, 11.56884, 7.46435, 7.90843, 6.70972, 7.4595, 9.79591, 8.11995, 5.99819, 12.56456, 10.72223, 9.8312, 10.63548, 9.3038, 5.97688, 9.08186, 5.846, 9.85954, 12.33231, 9.9973, 11.07098, 9.71521, 6.29815, 11.0842, 11.41476, 7.85896, 11.83546, 12.20978, 10.45757, 7.44789, 9.23091, 6.27088, 7.46178, 10.20918, 6.99408, 6.71584, 12.84571, 10.02157, 8.65741, 12.42185, 8.58189, 11.08373, 11.0563, 6.69476, 11.08354, 11.87553, 9.28434, 6.66827, 9.85623, 5.78116, 8.6705, 12.2805, 8.12205, 7.42239, 12.67438, 7.86288, 9.85775, 11.22765, 6.24159, 8.66799, 11.84051, 6.67751, 9.85949, 11.4613, 6.97102, 7.43966, 12.90223, 8.56985, 8.64986]]}, "stress": {"__ndarray__": [[6], "float64", [0.0001757858630213761, 9.987662903238388e-05, 0.00036776220071529334, -9.113227474702146e-05, 4.908946927507183e-05, -6.908726451440178e-05]]}, "unique_id": "b7e5a4ef47c37f97418162af1bb3dabf", "user": "mse-gucc"}, "61": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [17.645127739, 0.396755191, -0.212186827, 0.39652233, 17.856555186, 0.104279599, -0.21159961, 0.103784652, 17.700824922]]}, "ctime": 20.60262295659842, "energy": -615.0092948, "forces": {"__ndarray__": [[84, 3], "float64", [-0.164266, 0.112618, -0.068531, 0.392845, 0.072172, 0.102767, 0.059875, -0.045633, 0.129604, -0.084353, -0.172212, 0.019174, 0.063789, 0.137982, -0.019336, -0.116396, 0.011992, 0.096379, -0.002778, -0.036904, -0.004165, -0.007907, -0.01998, -0.018117, 0.090901, -0.041819, 0.105115, 0.229555, 0.14882, 0.019281, -0.021416, -0.096158, -0.031285, 0.071012, -0.085764, -0.065733, -0.033061, 0.058131, 0.230981, 0.171875, -0.024328, 0.019523, -0.007762, 0.083341, 0.358118, 0.249229, -0.114783, 0.010893, 0.204677, -0.132493, 0.123837, -0.147687, -0.262192, 0.051164, 0.07171, 0.015606, 0.041625, 0.076825, 0.029761, -0.005898, 0.037001, -0.099453, -0.012752, 0.148407, 0.018621, -0.027297, -0.149443, -0.129939, 0.017207, 0.114276, 0.071112, 0.062705, 0.036054, -0.21551, -0.026571, -0.117717, -0.089089, 0.059094, -0.157246, 0.160051, -0.138696, 0.045719, -0.075528, -0.053253, -0.0056, -0.029736, -0.014577, 0.136303, 0.071542, -0.040321, -0.07733, -0.198101, -0.082912, -0.079124, -0.034055, -0.048394, -0.080918, -0.295895, -0.584365, -0.086961, 0.052277, -0.190906, 0.234925, -0.024095, 0.076732, 0.081285, 0.182483, 0.1591, -0.176114, -0.01371, 0.019751, -0.271396, 0.463411, 0.489178, -0.214431, 0.390878, 0.140203, -0.000594, 0.055731, -0.001716, -0.08315, 0.152737, -0.09979, 0.01172, 0.038687, 0.23699, -0.427283, -0.083367, -0.043274, -0.137838, 0.390292, 0.14627, -0.300286, 0.052714, 0.025803, 0.036384, -0.359182, -0.408462, 0.118976, 0.290167, 0.088216, -0.52296, -0.332789, 0.186207, 0.072029, 0.117525, -0.053511, 0.143702, 0.140802, 0.243707, -0.102134, -0.056351, -0.173386, 0.156487, 0.203315, -0.049784, -0.392015, -0.318225, -0.229291, -0.368277, 0.036878, 0.038565, -0.069174, 0.255866, -0.164133, -0.105875, -0.385208, 0.044859, -0.7347, 0.690327, 0.103393, -0.674372, 0.581294, -0.074894, 0.214482, 0.002284, 0.054016, 0.032994, -0.075116, 0.109187, 0.32737, -0.137427, -0.081019, 0.340295, -0.207153, -0.443224, 0.738086, -0.378964, -0.536389, 0.895345, -0.760376, 0.210227, 0.394927, -0.310159, 0.199044, 0.166554, 0.299703, -0.254226, -0.097504, 0.025086, 0.025165, -0.109607, 0.205037, 0.228686, -0.303693, -0.034682, 0.169781, -0.054558, -0.171551, -0.058861, 0.077444, 0.410556, 0.158059, -0.550737, -0.091261, -0.140412, -0.095155, 0.105445, -0.489266, 0.035216, 0.255753, -0.288612, -0.030051, 0.182636, 0.231465, 0.306725, 0.181406, 0.129534, -0.022662, -0.254877, 0.091571, -0.143181, -0.06134, 0.203191, -0.15092, -0.158364, -0.246115, 0.00794, -0.393481, -0.390562, 0.002659, -0.068141, 0.267861, 0.028094, -0.10708, -0.09452, 0.620048, 0.384908, -0.014476, 0.234891, -0.157476, 0.244799]]}, "free_energy": -615.23663936, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977126080094, "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", [6.67717, 12.24024, 11.52986, 4.30111, 9.66154, 9.52282, 5.03441, 10.83485, 11.25061, 6.11674, 12.69121, 7.56901, 6.44554, 13.30675, 9.60744, 4.52967, 11.17565, 7.96179, 8.56325, 14.02515, 9.65374, 5.58382, 9.02588, 12.41195, 4.89179, 10.09607, 6.07656, 9.11202, 12.99086, 11.4992, 6.57305, 11.35853, 5.42034, 5.07085, 7.5796, 10.88685, 7.38487, 9.18614, 13.48734, 4.83461, 7.97435, 6.27281, 8.56384, 11.01971, 13.08764, 8.35031, 13.00963, 6.16231, 9.51427, 13.96509, 7.76055, 4.68829, 7.25135, 8.33086, 7.70619, 9.95515, 4.15141, 11.28838, 12.67666, 11.23228, 6.39987, 5.92403, 11.36023, 11.57277, 13.20207, 7.86716, 8.68226, 7.42646, 13.41871, 6.43621, 6.93848, 5.18819, 6.96611, 11.54238, 10.701, 5.41675, 9.84025, 9.38906, 5.92368, 10.39925, 10.77225, 6.58279, 11.81417, 8.10237, 7.08937, 12.43682, 9.42777, 5.49894, 10.68139, 8.09138, 8.61959, 12.95493, 9.41079, 7.6153, 11.35229, 7.181, 8.33124, 11.18937, 11.06348, 6.35711, 9.11098, 11.63656, 5.7477, 9.85029, 6.72616, 5.99872, 8.50526, 9.30606, 9.26144, 12.26201, 10.66199, 6.99447, 10.55472, 6.08374, 6.12004, 7.91252, 10.65778, 7.70185, 9.12273, 12.44576, 5.77193, 8.27208, 6.77042, 8.63894, 10.34328, 12.20971, 8.76154, 12.2173, 6.84933, 9.43989, 12.90647, 8.06124, 5.72858, 7.61787, 8.17982, 7.98685, 9.78601, 5.21391, 10.75926, 11.87016, 10.68626, 6.98937, 6.64992, 10.75986, 10.04218, 9.81496, 12.04971, 10.92149, 12.33367, 8.08967, 9.7927, 11.31909, 6.21589, 8.65545, 7.85125, 12.39468, 6.93727, 7.49915, 6.0149, 6.76119, 6.51846, 8.22171, 9.4284, 10.20055, 5.47071, 11.01589, 10.53047, 11.35412, 8.05928, 8.29522, 5.46704, 11.39667, 11.66137, 9.33821, 8.33085, 6.81698, 11.38177, 7.3301, 6.06547, 9.40336, 10.03563, 8.41526, 12.08768, 10.97606, 11.334, 6.96062, 7.47107, 6.50414, 7.03218, 9.36611, 7.89315, 5.53012, 12.15587, 10.51111, 9.33273, 10.23856, 9.04793, 5.51425, 8.68311, 5.6497, 9.40831, 11.96134, 9.79863, 10.58705, 9.29561, 6.14116, 10.63391, 11.01477, 7.69715, 11.3882, 11.81891, 10.21139, 6.94344, 8.80491, 6.04402, 7.01802, 9.7919, 6.72767, 6.23747, 12.46839, 9.77949, 8.16274, 11.99813, 8.40012, 10.61531, 10.6611, 6.49407, 10.64966, 11.45534, 9.04755, 6.20254, 9.43041, 5.60098, 8.22493, 11.85261, 7.88081, 6.96841, 12.25173, 7.66369, 9.40699, 10.81148, 6.02572, 8.2146, 11.40472, 6.49219, 9.4184, 11.01385, 6.7359, 6.98087, 12.45798, 8.35098, 8.18708]]}, "stress": {"__ndarray__": [[6], "float64", [-0.0007038175350710998, -0.0005807100090721784, -0.0008520908258655824, -0.00013373681604030057, 0.00035124092605908034, -0.0002614193682284944]]}, "unique_id": "5f2bc457c1848807f90b17501154a1d3", "user": "mse-gucc"}, "62": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [19.615327102, 0.25966916, 0.062110869, 0.259773862, 19.78079883, -0.068719793, 0.062107745, -0.068687516, 19.947609657]]}, "ctime": 20.602622984402053, "energy": -616.8793453, "forces": {"__ndarray__": [[84, 3], "float64", [0.007881, 0.005366, 0.005871, -0.006508, -0.004026, -0.000165, -0.010324, 0.002996, 0.00067, -0.001424, 0.000757, -0.00748, -0.008315, 0.007647, 0.007204, -0.015692, 0.015241, -0.002349, 0.000967, 0.003454, -0.000565, 0.000594, -0.000272, 0.004872, -0.006392, -0.000831, -0.002027, 0.001748, 0.000841, -0.000389, -0.005557, 0.005719, -0.002053, 0.000904, 0.001402, 0.001664, -0.010894, 0.004798, 0.01196, -0.011337, 0.003965, -0.003111, -0.009843, 0.01803, 0.010685, -0.017374, 0.012131, -0.00275, -0.007366, 0.008535, 0.002734, -0.021131, 0.001885, 0.001985, 0.000474, 0.007906, 0.007144, -0.000522, -0.002993, 0.006422, -0.00134, 0.0014, -0.006757, 0.008898, 0.012816, -0.008778, 0.010107, -0.004531, 0.01703, -0.006081, -0.008139, -0.011429, -0.017378, 0.011688, -0.002617, -0.011122, 0.004118, 0.002074, -0.003777, 0.009546, -0.002099, -0.01091, -0.001209, 0.002856, -0.012232, 0.003443, -0.004227, -0.002009, 0.006055, -0.000771, -0.013109, 0.001118, 0.000336, -0.007876, 0.00304, -0.002179, -0.007263, 0.002638, 0.009685, -0.010048, 0.021898, -0.003843, -0.013041, 0.005445, 0.019271, 0.001695, -0.003497, 0.007233, 0.006727, 0.00792, -0.008574, 4.3e-05, -0.009366, 0.003808, 0.00531, -0.002208, 0.003744, -0.011483, 0.012215, 0.008376, -0.014271, 0.006629, -0.005491, 0.001829, -0.000415, 0.011024, 0.002615, 0.015605, -0.005576, -0.007881, 0.011659, 0.00931, 0.002261, -5.4e-05, -0.004135, 0.002433, -0.014607, -0.008846, 0.019004, 0.010297, -0.001712, 0.001907, -0.006397, 0.005666, -0.006213, -0.017811, 0.005981, 0.010935, -0.001701, -0.003467, 0.011112, 0.01096, -0.002272, -0.000583, -0.01042, 0.000282, 0.006343, -0.004939, -0.00668, -0.009776, -0.00317, -0.018965, 0.00022, 0.000638, -0.015349, 0.013479, 0.015237, 0.010854, 0.005423, -0.002581, -0.006172, 0.005826, 0.002021, 0.007093, -0.002936, -0.012969, 0.003228, -0.003021, -0.015801, 0.010063, 0.0294, -0.007182, 0.012466, 0.016711, -0.000862, -0.016518, -0.007614, -0.021644, -0.008414, 0.005788, -0.000993, -0.008061, 0.009825, 0.005923, 0.002193, 0.013922, -0.001709, 0.010025, 0.013464, -0.003855, -0.010761, 0.002823, -0.023666, 0.001679, -0.007139, -0.015134, 0.005982, 0.016623, -0.025757, -0.011094, 0.016974, -0.016459, 0.005458, 0.020029, -0.012243, -0.008529, 0.006641, -0.000607, 0.001645, -0.004219, -0.011727, 0.001831, 0.022255, -0.00127, -0.010624, 0.006281, 0.007283, -0.008532, 0.011242, -0.027065, -0.012674, 0.032466, -0.014202, -0.001988, 0.001666, 0.012907, 0.024238, -0.022334, -0.016295, 0.002725, 0.004221, 0.018872, -0.004714, 0.006269, 0.006794, 0.00775, -0.015535, -0.015324, 0.002769, -0.003467, 0.015087, -0.025152]]}, "free_energy": -616.8793453, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977128251303, "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", [7.91848, 12.82239, 12.65316, 5.6204, 10.31993, 10.61429, 6.21419, 11.65184, 12.18416, 7.38476, 13.34721, 8.76095, 7.48699, 13.84616, 10.8187, 5.81355, 12.01564, 9.35774, 9.45778, 14.85282, 10.9148, 6.49586, 9.92731, 13.54334, 5.86271, 11.06203, 7.35971, 10.16733, 13.92343, 12.78756, 7.48985, 12.27743, 6.49376, 5.94725, 8.33693, 12.11471, 8.36427, 9.73423, 14.69361, 5.96758, 8.86713, 7.19721, 9.58832, 11.82535, 14.62797, 9.52861, 14.14708, 7.19199, 10.77697, 14.84496, 9.14995, 5.46, 7.85868, 9.34457, 8.54587, 10.73242, 5.12066, 12.44495, 13.7476, 12.38219, 7.35011, 6.61284, 12.77876, 10.71253, 11.73128, 5.43403, 12.66183, 11.74161, 13.69294, 7.55586, 5.73903, 10.54604, 8.20886, 12.13873, 11.82692, 6.70728, 10.50662, 10.48226, 7.10395, 11.10172, 11.83582, 7.86698, 12.49185, 9.28055, 8.25616, 13.08127, 10.62169, 6.75252, 11.44229, 9.2912, 9.64234, 13.79707, 10.67791, 8.86223, 12.18517, 8.16324, 9.62255, 11.87839, 12.34171, 7.30595, 9.89305, 12.80351, 6.77744, 10.76117, 7.88625, 7.10126, 9.03204, 10.42217, 10.35989, 13.18724, 11.9855, 7.97894, 11.49428, 7.10129, 7.00066, 8.59448, 11.90008, 8.64709, 9.93363, 13.64867, 6.74347, 9.17569, 7.91455, 9.57675, 11.25746, 13.68785, 9.74324, 13.35373, 7.92062, 10.44156, 13.80822, 9.30784, 6.43266, 8.36385, 9.27849, 8.88583, 10.65933, 6.16568, 11.88112, 12.90774, 11.94708, 7.85572, 7.32069, 12.10358, 10.8178, 10.84296, 12.93734, 11.64489, 12.91202, 9.41037, 10.43958, 12.05947, 7.57878, 9.58291, 8.85513, 13.17766, 8.072, 8.62861, 7.46949, 7.75073, 7.70741, 9.61057, 10.35823, 11.18694, 6.32583, 12.14545, 11.57197, 12.73295, 8.9865, 9.22633, 6.63131, 12.34468, 12.57677, 10.54812, 9.24939, 7.66151, 12.57742, 8.10809, 6.68334, 10.68926, 10.87113, 9.38086, 12.95894, 11.71267, 12.04765, 8.30045, 8.52973, 7.65034, 8.37279, 10.34727, 8.78281, 6.67083, 13.1568, 11.39783, 10.53158, 11.19172, 9.91718, 6.59949, 9.6365, 6.47646, 10.63206, 12.98779, 10.71846, 11.76227, 10.24516, 6.97937, 11.80752, 11.92055, 8.63522, 12.46253, 12.67899, 11.07312, 8.15574, 9.74956, 7.0171, 8.25141, 10.73338, 7.63971, 7.41966, 13.3892, 10.67379, 9.33238, 12.97301, 9.32991, 11.74207, 11.59766, 7.41147, 11.79404, 12.35932, 9.90679, 7.3514, 10.37484, 6.50093, 9.45661, 12.79293, 8.75555, 8.11094, 13.22275, 8.56074, 10.54398, 11.75842, 6.91628, 9.40749, 12.37807, 7.37302, 10.58296, 11.97883, 7.61147, 8.14494, 13.43615, 9.23311, 9.32963]]}, "stress": {"__ndarray__": [[6], "float64", [-4.830928063433642e-06, 2.0035244294085256e-05, 4.242353752862851e-05, -8.288724119172968e-06, 2.0809191425694784e-05, 3.024011171490439e-05]]}, "unique_id": "26bb6e0f51fca8ef8bf6ed9f6834e493", "user": "mse-gucc"}, "63": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [17.87937051, 0.400933785, -0.272097567, 0.400532545, 17.931902582, 0.297814123, -0.272854914, 0.298827371, 18.067501968]]}, "ctime": 20.602623013133762, "energy": -615.81659836, "forces": {"__ndarray__": [[84, 3], "float64", [0.040222, -0.008818, -0.11752, -0.085926, -0.018897, 0.138425, 0.203208, -0.000787, -0.144383, -0.068189, -0.151689, 0.019136, 0.110395, -0.265801, -0.192005, 0.315851, -0.092623, 0.097318, -0.109829, -0.038358, -0.068889, -0.071371, 0.074448, 0.03254, -0.025928, 0.108077, 0.170903, 0.070045, 0.058873, 0.137131, -0.114711, 0.099694, -0.170789, -0.231567, -0.035924, 0.115121, -0.120321, 0.099207, 0.034605, -0.122395, 0.129537, -0.037086, 0.066535, 0.00827, 0.191946, 0.1028, 0.134719, -0.081436, -0.119756, 0.062534, 0.137568, 0.098616, -0.029775, -0.095649, -0.023925, 0.052616, 0.127563, 0.106475, 0.091491, 0.00488, -0.029912, -0.063896, -0.016718, -0.10419, -0.013108, 0.101032, -0.120056, 0.079684, -0.088644, -0.056689, 0.116156, 0.08549, -0.122837, -0.002371, 0.056224, 0.133801, 0.242868, 0.0221, 0.037625, 0.331332, -0.352564, -0.124936, 0.049886, 0.008498, -0.064005, -0.060237, 0.083192, 0.074417, -0.054217, -0.120608, -0.203459, -0.075968, 0.100117, -0.100537, 0.322209, 0.345829, -0.240288, 0.059041, -0.093803, 0.112398, -0.120467, 0.167632, -0.011922, 0.016474, 0.103259, -0.161069, 0.106623, -0.302462, 0.033386, -0.034592, -0.067867, -0.209877, -0.025751, -0.026166, 0.009436, -0.025989, -0.030314, 0.026779, 0.188101, -0.166633, -0.156374, -0.122085, 0.251972, -0.115262, -0.043924, 0.136358, -0.020577, -0.039365, 0.211232, -0.091068, -0.20008, -0.254442, 0.025236, -0.000839, 0.204786, 0.198584, -0.372048, -0.409008, 0.237574, -0.091929, 0.035747, 0.183527, -0.399762, 0.038773, 0.308387, 0.086442, -0.08679, -0.164438, 0.06499, -0.066358, 0.178206, -0.01698, -0.090915, 0.266075, 0.057097, 0.027029, 0.110322, 0.057502, 0.20661, -0.202696, 0.336268, -0.881755, 0.004794, 0.196055, 0.0735, -0.246831, -0.101256, 0.313385, -0.059173, 0.104265, -0.185531, 0.255765, 0.214934, -0.080839, 0.096036, 0.019697, -0.18024, 0.378082, -0.481789, 0.58573, -0.114891, -0.14795, 0.030203, 0.077065, 0.080969, -0.026225, -0.256535, -0.108361, -0.278208, 0.037197, -0.168174, 0.054794, -0.003687, -0.172679, 0.128046, -0.14701, -0.057822, -0.26966, 0.054745, -0.010327, 0.032382, 0.247577, 0.102697, -0.032493, -0.111094, 0.05089, -0.046836, -0.084647, -0.347216, -0.003442, 0.121841, 0.119162, 0.144795, -0.058399, 0.025611, -0.080788, 0.262279, -0.008972, -0.054892, 0.126506, -0.25369, 0.230926, -0.021083, -0.029382, -0.080024, 0.016609, 0.125432, -0.128332, 0.079735, -0.132212, -0.099793, -0.008887, -0.081879, 0.162482, 0.047831, -0.079019, 0.231675, -0.143668, 0.11093, -0.052122, -0.088786, 0.100999, 0.073435, -0.036463, 0.018075, 0.145377, -0.038666, 0.006778, 0.020251, -0.042033, 0.276378, -0.057769]]}, "free_energy": -615.98105029, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977130080027, "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", [6.6644, 12.36179, 11.80021, 4.36086, 9.78301, 9.71718, 5.02545, 10.92781, 11.53338, 6.18983, 12.85637, 7.81968, 6.50921, 13.50583, 9.90661, 4.56438, 11.32285, 8.1918, 8.64252, 14.17783, 9.97318, 5.59588, 9.10708, 12.64921, 5.02671, 10.23186, 6.27104, 9.09917, 13.11919, 11.80829, 6.68505, 11.56784, 5.71763, 5.08836, 7.69554, 11.04565, 7.48412, 9.06571, 13.6977, 5.16737, 8.07936, 6.33423, 8.5019, 11.10582, 13.36139, 8.46841, 13.18656, 6.48979, 9.84027, 14.04334, 8.14766, 4.75849, 7.38037, 8.48738, 7.89358, 10.33174, 4.37462, 11.24242, 12.76521, 11.75891, 6.28955, 5.96023, 11.43371, 7.87664, 8.09614, 4.42151, 12.4241, 12.78482, 9.82999, 8.18633, 5.99223, 12.65676, 6.97591, 11.67155, 10.96478, 5.45926, 9.97284, 9.62132, 5.91994, 10.51923, 11.02731, 6.64568, 11.98294, 8.3674, 7.12495, 12.60566, 9.7066, 5.5569, 10.84837, 8.3339, 8.67214, 13.10703, 9.72369, 7.70414, 11.51001, 7.47137, 8.34416, 11.28468, 11.29491, 6.35043, 9.22102, 11.86168, 5.86421, 10.03081, 6.95578, 6.06617, 8.6477, 9.53689, 9.27301, 12.39156, 10.9783, 7.11198, 10.75667, 6.35398, 6.13641, 8.03366, 10.87779, 7.72279, 9.18177, 12.62481, 5.97579, 8.4673, 6.98019, 8.62354, 10.4489, 12.47167, 8.84896, 12.39085, 7.16801, 9.54337, 13.01379, 8.42659, 5.79896, 7.77781, 8.37314, 8.11742, 10.03873, 5.41542, 10.78793, 12.0355, 11.0766, 6.95207, 6.711, 10.98024, 10.02491, 9.93613, 12.29135, 10.82061, 12.20664, 8.52063, 9.87361, 11.48975, 6.5346, 8.67395, 8.06042, 12.27881, 7.25679, 7.85776, 6.46916, 6.86172, 6.7054, 8.44831, 9.54757, 10.40966, 5.76808, 10.98986, 10.6334, 11.62013, 8.14971, 8.4541, 5.43775, 11.63252, 12.0087, 9.74899, 8.29434, 6.70061, 11.8112, 7.39874, 6.26178, 9.60031, 9.9878, 8.50225, 12.23778, 11.04351, 11.47141, 7.37126, 7.662, 6.79251, 7.25192, 9.60449, 8.09199, 5.7247, 12.30196, 10.63481, 9.70681, 10.40241, 9.2481, 5.8055, 8.77934, 5.81689, 9.61113, 11.98536, 9.9093, 10.87358, 9.36928, 6.16721, 10.84214, 11.04681, 7.77474, 11.60851, 11.96423, 10.38097, 7.30269, 8.97694, 6.24672, 7.20538, 9.96962, 6.9495, 6.44696, 12.57803, 9.94287, 8.52117, 12.04652, 8.49388, 10.89766, 10.70902, 6.58342, 10.86908, 11.6153, 9.2442, 6.53082, 9.55285, 5.78263, 8.41719, 12.02351, 8.05423, 7.24591, 12.36643, 7.76248, 9.68452, 10.9494, 6.17083, 8.43616, 11.51217, 6.58829, 9.64987, 11.20298, 6.91935, 7.21526, 12.6113, 8.48156, 8.50527]]}, "stress": {"__ndarray__": [[6], "float64", [2.9310126855147784e-05, 2.44916818099659e-05, 7.006093993803957e-05, 1.5042036993378653e-06, -0.0003607342614395488, 2.5165764795561297e-05]]}, "unique_id": "9f5bb626a662a38c6ecd6c252a260d5f", "user": "mse-gucc"}, "64": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [19.401496553, 0.119602727, -0.068087029, 0.119679508, 19.488638533, 0.033509609, -0.068004046, 0.033464692, 19.424389657]]}, "ctime": 20.60262304151653, "energy": -614.30001136, "forces": {"__ndarray__": [[84, 3], "float64", [-0.016276, 0.047259, 0.021661, 0.060559, 0.034351, 0.004022, 0.007893, 0.026134, -0.00536, 0.01995, -0.029978, 0.028249, 0.001845, -0.019811, 0.002242, 0.016513, -0.021544, 0.016589, -0.007204, -0.002806, 0.001745, 0.007645, 0.003881, -0.008315, 0.002512, 0.010039, -0.014839, -0.018928, -0.020309, -0.035904, 0.023179, -0.00811, 0.010593, -0.000469, 0.028357, -0.010681, 0.026365, -0.009848, -0.051149, 0.018283, -0.017726, 0.011033, -0.006614, -0.002387, 0.006314, -0.00701, 0.014567, 0.007556, 0.007063, -0.034442, -0.018832, -0.025582, 0.007631, -0.010889, 0.020993, 0.00989, 0.07342, 0.035669, 0.037929, -0.018065, 0.003688, 0.017228, 0.006497, 0.003515, -0.046659, 0.072005, -0.011924, -0.008388, -0.065294, -0.018972, -0.007706, -0.016187, -0.196318, -0.045648, -0.051421, -0.128362, 0.054282, 0.000417, 0.080657, 0.012448, 0.00438, 0.039115, 0.076537, -0.006784, -0.103936, 0.054077, -0.107619, 0.026901, -0.018866, 0.064793, 0.083416, -0.01672, 0.108791, -0.050548, -0.023397, 0.034645, 0.189619, -0.118456, 0.083944, -0.117685, 0.01328, -0.03328, 0.028312, 0.03233, -0.054897, 0.082759, -0.06046, -0.027724, 0.026544, 0.144139, -0.037398, -0.077333, 0.010873, -0.01186, 0.050168, -0.051347, 0.147782, 0.076896, -0.016825, 0.03466, -0.00063, -0.078639, 0.009469, -0.02792, 0.016072, -0.059525, 0.006085, 0.011054, -0.042902, 0.027222, 0.026812, 0.01691, -0.011888, 0.013919, -0.095906, -0.087784, 0.059234, -0.020105, -0.032665, 0.020278, 0.014162, -0.05924, -0.012141, -0.062306, -0.060146, -0.01253, 0.016584, -0.092903, 0.006779, -0.019198, -0.067165, 0.04408, -0.01273, 0.009662, 0.042436, -0.029094, -0.110944, -0.029926, 0.102129, -0.039001, 0.002652, -0.066589, 0.004632, 0.02854, 0.025504, -0.010829, 0.000331, 0.021266, -0.060909, 0.058685, 0.017287, -0.039437, -0.032928, 0.058107, -0.009697, 0.080232, -0.005515, 0.067627, 0.01564, 0.096404, -0.10288, -0.021018, 0.010927, 0.035302, 0.010122, 0.002934, -0.101707, 0.06362, 0.010626, 0.031888, -0.014995, -0.092505, 0.035576, 0.05212, 0.037979, 0.102821, 0.024691, -0.014397, -0.003513, 0.038366, -0.038909, 0.027787, 0.012894, -0.070574, -0.062367, -0.029355, -0.030237, 0.028611, 0.023926, -0.039701, -0.038482, -0.014422, 0.003996, -0.007943, -0.099052, 0.105253, 0.135462, -0.030899, -0.038702, 0.086373, -0.08274, -0.049872, -0.016513, -0.045757, 0.062705, 0.101497, -0.006177, 0.0051, 0.006779, -0.073822, 0.002703, 0.074016, -0.036321, 0.113041, 0.006489, 0.067644, -0.041454, -0.013928, -0.101407, 0.034864, -0.006071, -0.041668, -0.136917, 0.009436, -0.009677, 0.046923, 0.044903, -0.062999, 0.05242, 0.069493, 0.062545, -0.054994]]}, "free_energy": -614.39927876, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977132099525, "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", [7.41598, 12.91163, 12.43286, 5.09032, 10.37257, 10.46885, 5.8191, 11.49543, 12.18641, 6.82544, 13.37133, 8.54009, 7.25905, 13.99172, 10.54897, 5.30842, 11.86399, 8.93221, 9.32945, 14.6828, 10.59671, 6.33936, 9.70612, 13.32455, 5.6483, 10.81579, 7.04701, 10.09777, 13.69738, 12.40732, 7.3264, 11.94874, 6.19676, 5.88004, 8.10641, 11.89098, 8.13338, 9.81621, 14.42796, 5.58665, 8.71378, 7.14425, 9.23438, 11.68837, 14.08059, 9.13068, 13.812, 7.12321, 10.33741, 14.67883, 8.74754, 5.34193, 7.9629, 9.19786, 11.28818, 10.71945, 14.26796, 12.38288, 13.89696, 8.78371, 10.91939, 12.89449, 6.0488, 9.42233, 8.05271, 14.30912, 7.16291, 7.66502, 6.05177, 6.61455, 6.10754, 8.85441, 7.74839, 12.20001, 11.63179, 6.19687, 10.51176, 10.31105, 6.69967, 11.06574, 11.68937, 7.3567, 12.5105, 9.03288, 7.88047, 13.10448, 10.35976, 6.28477, 11.3676, 9.02885, 9.39334, 13.61735, 10.34005, 8.36234, 12.12841, 8.0446, 9.10651, 11.859, 12.02264, 7.11537, 9.78068, 12.55093, 6.51581, 10.5604, 7.66897, 6.69052, 9.14415, 10.22348, 10.04623, 12.93134, 11.59096, 7.73579, 11.27629, 6.99307, 6.85171, 8.57321, 11.58867, 8.4635, 9.77835, 13.37969, 6.51397, 8.97789, 7.67038, 9.40308, 11.02083, 13.19698, 9.53076, 12.96971, 7.74416, 10.22608, 13.61317, 8.99076, 6.40924, 8.27727, 9.07098, 8.82298, 10.42712, 6.44356, 11.37396, 12.29004, 11.41407, 7.90441, 7.52879, 11.49016, 10.89171, 10.5364, 13.24735, 11.71243, 13.04212, 9.00093, 10.61788, 12.23214, 6.89026, 9.41431, 8.50474, 13.29873, 7.66056, 8.20333, 6.88261, 7.2806, 6.97776, 9.04452, 10.15657, 10.89584, 6.39322, 11.75241, 11.17989, 12.20466, 8.79181, 9.03483, 6.38303, 12.13513, 12.34068, 10.24669, 9.06271, 7.48531, 12.26503, 8.07834, 6.78777, 10.29564, 10.80364, 9.04871, 12.99456, 11.77452, 12.0563, 7.84484, 8.20681, 7.17867, 7.86509, 10.15477, 8.57949, 6.35345, 12.9993, 11.18811, 10.25305, 11.00866, 9.75026, 6.34321, 9.41798, 6.28559, 10.29516, 12.77004, 10.47165, 11.49387, 10.04612, 6.73728, 11.52418, 11.7235, 8.37378, 12.25252, 12.55087, 10.93786, 7.8552, 9.50554, 6.77755, 7.87792, 10.53012, 7.46663, 7.09478, 13.20891, 10.47421, 9.07995, 12.75306, 9.07477, 11.4806, 11.36701, 7.16895, 11.49614, 12.193, 9.74516, 7.08585, 10.14959, 6.30356, 9.10337, 12.59408, 8.5837, 7.83475, 12.9938, 8.33625, 10.27276, 11.52434, 6.72526, 9.08477, 12.13446, 7.15938, 10.27965, 11.75844, 7.4467, 7.84035, 13.21841, 9.03494, 9.06977]]}, "stress": {"__ndarray__": [[6], "float64", [-3.955244333072221e-05, -5.073722768430501e-05, 4.732936370157274e-05, 1.4174467224880879e-05, -3.3516904005993096e-06, 8.45162750735852e-05]]}, "unique_id": "3cea3386f31b4530a7b9196847fa8966", "user": "mse-gucc"}, "65": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [15.245010984, 0.620138614, 0.180852523, 0.620495477, 15.296440661, 0.178702741, 0.18087249, 0.178510017, 16.588953973]]}, "ctime": 20.602623070251276, "energy": -616.05829558, "forces": {"__ndarray__": [[84, 3], "float64", [-0.394055, 0.447318, 0.228035, -0.340831, -0.008841, 0.248602, -0.822476, 0.465544, 0.19286, 0.025154, 0.14156, 0.060657, -0.45143, 0.511178, 0.077223, -0.77265, 0.488403, -0.06336, -0.27476, 0.585793, -0.048185, -0.247511, 0.264436, 0.00163, -0.457512, 0.351553, 0.088643, -0.250158, -0.2074, -0.399118, -0.128027, 0.057323, -0.012893, -0.188138, 0.089393, 0.145682, -0.521585, -0.090838, 0.392711, -0.259572, 0.003268, -0.072947, -0.011782, 0.511788, 0.415242, -0.79138, 0.792046, -0.818722, -0.07877, 0.933915, -0.13128, -0.625172, -0.113879, 0.517217, 0.111407, -0.07327, 0.067551, 0.147179, 0.488213, -0.483508, -0.202868, -0.168231, -0.174343, -0.312581, 0.176106, 0.035443, -0.090798, 0.274637, 0.145739, -0.023129, -0.222731, -0.198831, -0.158312, -0.427569, 0.299779, -0.047082, 0.034982, -0.053772, 0.237306, -0.010081, 0.044862, 0.045567, -0.338612, 0.122883, -0.316784, 0.25138, -0.154925, -0.29364, -0.000308, 0.290154, 0.461887, 0.338639, 0.029638, -0.370115, 0.248127, -0.07598, 0.051215, 0.271403, -0.159281, -0.308645, -0.466914, 0.672315, -0.44768, -0.134354, -0.401317, -0.42064, -0.128003, -0.388358, 0.476627, 0.630685, 0.14101, -0.092063, 0.109736, -0.380573, -0.006941, -0.007176, 0.046642, -0.232974, 0.008983, 0.32319, 0.074962, 0.210877, -0.263574, -0.229999, 0.332069, 0.082325, 0.007787, 0.45455, -0.228834, -0.049278, 0.144529, 0.205412, -0.480247, -0.175169, 0.112536, -0.045061, -0.508149, -0.953998, 0.838722, 0.627747, -0.599236, -0.061126, -0.542332, 0.249823, -0.061593, 0.192466, 1.038402, 0.139098, -0.38431, 0.213231, 0.400127, 1.009732, -0.297275, 0.070092, -0.884723, -0.347949, -0.078919, 0.025685, -0.347349, -0.300068, -0.266059, -0.652219, 0.018308, -0.283913, -0.08067, 0.143557, 0.066395, 0.639259, 0.777587, -0.158306, -0.137593, 0.179247, -0.327925, 0.518132, 0.163596, 0.835072, 0.348446, -0.190807, -0.423544, 0.853146, 0.444643, 0.101903, 0.20337, 0.440205, -0.345306, 0.008308, 0.133744, -0.419977, 0.256484, 0.376532, 0.170881, -0.513335, 0.564848, -0.420186, 0.316795, -0.038672, 0.089891, -0.211306, 0.524003, -0.862086, 0.10979, 0.473094, -0.221011, -0.028192, 0.004372, -0.662482, -0.310218, 0.759343, -0.830572, 0.069302, 0.794999, 0.118572, 0.040956, -0.672036, -0.813681, -0.02355, 0.704919, -0.36045, -0.501545, 0.953221, 0.336615, 0.013126, -0.124755, -0.377291, 0.196303, 0.425658, -0.290374, 0.555814, 0.631704, 0.161412, 0.243109, -0.281244, -0.278747, -0.564058, -0.002012, -0.011441, -0.181275, 0.256607, -0.275822, -0.163859, 0.011345, 0.181204, 0.892891, 0.280048, -0.285258, -0.687217, 0.244877, -0.439817, 0.117258, 0.162294, -0.288872, -0.76128]]}, "free_energy": -616.05829558, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977134415148, "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", [6.20511, 10.75628, 11.13462, 3.83933, 8.33444, 9.04848, 4.48666, 9.7288, 10.66557, 5.60537, 11.33604, 7.22635, 5.69597, 11.78574, 9.28537, 4.0454, 9.9913, 7.92103, 7.69145, 12.81295, 9.32157, 4.74848, 8.0181, 12.10861, 4.01878, 8.97076, 5.88614, 8.64027, 11.97634, 11.36629, 5.71371, 10.19958, 4.75364, 4.11104, 6.13474, 10.73406, 6.71509, 7.76827, 13.08885, 4.22048, 6.84116, 5.78707, 7.58073, 9.79774, 12.83843, 7.62145, 11.97329, 6.00606, 9.02654, 12.60665, 7.58499, 3.71613, 6.22804, 7.86707, 9.60609, 8.63091, 13.2237, 9.54412, 11.1903, 4.93214, 4.90167, 4.25307, 7.35636, 8.55961, 9.39752, 3.85284, 10.90107, 9.96576, 11.83225, 5.72786, 3.97451, 9.50889, 6.43873, 10.12795, 10.2702, 4.91967, 8.52952, 8.99602, 5.30782, 9.13158, 10.31306, 6.0539, 10.47596, 7.75862, 6.4665, 11.04795, 9.09431, 4.96574, 9.44519, 7.79645, 7.82196, 11.75174, 9.16446, 6.99367, 10.04555, 6.66395, 7.84905, 9.88821, 10.72645, 5.47319, 7.9597, 11.29151, 4.94799, 8.7783, 6.41579, 5.33409, 7.08994, 9.03377, 8.45717, 11.25131, 10.5439, 6.03298, 9.57847, 5.5953, 5.01276, 6.68152, 10.45328, 6.86338, 7.93938, 12.01994, 4.98746, 7.20835, 6.48165, 7.85783, 9.14096, 12.01861, 8.01519, 11.10233, 6.48362, 8.63094, 11.62823, 7.81833, 4.78428, 6.40897, 7.80061, 7.30548, 8.87458, 5.62525, 9.35188, 10.12778, 10.28118, 6.17601, 6.02852, 9.85697, 9.27641, 8.55164, 12.17739, 9.81586, 10.7904, 7.89121, 9.15115, 10.48325, 5.65254, 7.74166, 6.86234, 11.58693, 6.25926, 6.6417, 6.02807, 5.55757, 5.08135, 7.63519, 8.63282, 9.2484, 4.94314, 10.21105, 9.33628, 11.25224, 7.2406, 7.42454, 5.5349, 10.15939, 10.20191, 9.05254, 7.36253, 5.91133, 10.68555, 6.22464, 4.78885, 8.95395, 9.09223, 7.14191, 11.74972, 10.17446, 10.20097, 6.67531, 6.56306, 5.39692, 6.56355, 8.51278, 6.89536, 5.30239, 11.13111, 9.20928, 9.07065, 9.42026, 7.96871, 5.16647, 7.70558, 4.55435, 8.92246, 11.03573, 8.52656, 10.30329, 8.29263, 5.06752, 10.09933, 10.02942, 6.47366, 11.00352, 10.93032, 9.05092, 6.65943, 7.887, 4.97227, 6.5873, 8.86623, 5.69217, 5.89998, 11.45418, 8.56354, 7.87959, 11.10357, 7.16254, 10.29945, 9.64529, 5.36974, 10.19348, 10.59778, 7.89394, 5.84835, 8.49423, 4.46138, 7.80882, 10.9706, 6.71737, 6.6197, 11.32556, 6.44653, 9.06408, 9.88653, 4.85927, 7.80234, 10.45479, 5.30039, 9.02504, 10.12126, 5.61355, 6.59822, 11.54722, 7.14704, 7.87963]]}, "stress": {"__ndarray__": [[6], "float64", [-0.011363403861747326, -0.011099593995523618, -0.007432644968975945, 0.000710808025292089, 0.0006846748265820157, 0.00165676490690183]]}, "unique_id": "b40cffefbbc0c3fdb012a512e7bf970f", "user": "mse-gucc"}, "66": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [17.081700773, -0.056491922, -0.353217572, -0.056068672, 16.792849062, -0.151568769, -0.353302954, -0.151211156, 16.913837519]]}, "ctime": 20.60262309886247, "energy": -615.5294732, "forces": {"__ndarray__": [[84, 3], "float64", [-0.105899, 0.053711, 0.008484, -0.096055, 0.194352, 0.041852, 0.076486, 0.107067, 0.004961, -0.128578, 0.104162, 0.098274, 0.065621, 0.031097, 0.203565, 0.050089, 0.07885, -0.102774, -0.124513, 0.010779, -0.161135, 0.11111, 0.139069, -0.18639, -0.133455, 0.050075, 0.020079, 0.152246, -0.124324, -0.478287, 0.005196, -0.289504, 0.148754, 0.196647, -0.024266, 0.130649, -0.123635, 0.018054, -0.134337, 0.097127, 0.218362, -0.069461, 0.070897, -0.013676, 0.163757, -0.062101, 0.104488, -0.065146, -0.066008, -0.052485, 0.183111, 0.009892, -0.106695, -0.112364, 0.113212, 0.144515, 0.09558, -0.079146, 0.094633, -0.121772, 0.041248, -0.053708, 0.084226, -0.18824, 0.131868, -0.277984, -0.071007, 0.14658, 0.030768, -0.027413, 0.048454, 0.085594, -0.103667, -0.003515, 0.062279, -0.097239, -0.030367, 0.099474, 0.02301, -0.097379, 0.084917, 0.001275, 0.065101, -0.191914, -0.143164, -0.092155, 0.019169, 0.020249, -0.061026, -0.042362, -0.019926, 0.053781, -0.003156, -0.072558, 0.263804, -0.247734, -0.037191, 0.395579, 0.467042, 0.033049, -0.110704, -0.078067, -0.15238, 0.020836, -0.123921, -0.246932, -0.195029, 0.076666, -0.069644, -0.145077, -0.137025, 0.164685, 0.008027, 0.035531, 0.095088, -0.150748, 0.020894, -0.001038, -0.128255, 0.078391, -0.141867, -0.126871, -0.035505, -0.01778, 0.086543, 0.257861, 0.049963, 0.070021, -0.196358, 0.173334, 0.04418, -0.151391, -0.071155, -0.070214, 0.209866, 0.052163, -0.15417, 0.119441, -0.083418, 0.087066, -0.064213, 0.158592, -0.000271, 0.061851, -0.088858, 0.206241, 0.132576, 0.255871, 0.093119, 0.07868, -0.033261, -0.060046, -0.186283, -0.123994, -0.202081, 0.093374, -0.204993, 0.033119, -0.073186, -0.03217, 0.034602, 0.158906, 0.124342, -0.055127, -0.073611, -0.024229, 0.022076, 0.110132, 0.071895, -0.054491, -0.058132, 0.315799, 0.037631, 0.194374, 0.001205, -0.380793, 0.072973, 0.11834, 0.014801, -0.051964, -0.051759, -0.053671, -0.083465, 0.216102, -0.012863, 0.011606, -0.124239, -0.143014, -0.033514, 0.033422, 0.154656, -0.128678, 0.064894, -0.145168, 0.172651, 0.044275, -0.045756, -0.075134, 0.114856, 0.158421, 0.018853, -0.020012, 0.021322, 0.145122, 0.017394, -0.093374, -0.074701, -0.101942, 0.050162, 0.068822, -0.092634, -0.077199, 0.064384, -0.11299, 0.147581, 0.023071, 0.033074, 0.140345, -0.006978, -0.080022, -0.097655, 0.239276, 0.031893, -0.031225, -0.032746, -0.105903, 0.000698, -0.128362, -0.035267, -0.107047, 0.007675, 0.00673, -0.012546, -0.13533, 0.054664, -0.097432, -0.051921, 0.084445, -0.070377, -0.032294, 0.087763, -0.150051, -0.1361, 0.070947, 0.015369, -0.027916, 0.167117, 0.051855, -0.097619, 0.020078, -0.032699, -0.016276]]}, "free_energy": -615.65256116, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977136728263, "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", [6.17968, 11.26232, 10.9662, 3.8019, 8.65413, 8.87281, 4.40365, 9.92871, 10.6154, 5.57864, 11.78198, 6.96385, 5.85102, 12.42115, 9.029, 3.95096, 10.3033, 7.43587, 8.01335, 13.12793, 9.17473, 4.95601, 8.09343, 11.82466, 4.33831, 9.22773, 5.4916, 8.53149, 11.97528, 11.06876, 6.03899, 10.53916, 4.76901, 4.42655, 6.63595, 10.16447, 6.90293, 8.10106, 12.86294, 4.45986, 7.04104, 5.54769, 7.76897, 10.16141, 12.38529, 7.72761, 12.21339, 5.72785, 9.16304, 13.00165, 7.28065, 4.04386, 6.54325, 7.71921, 9.82225, 9.26598, 12.79705, 9.47839, 11.36388, 4.54654, 5.16553, 4.57772, 7.37379, 9.75421, 7.01606, 12.80073, 11.30159, 11.40791, 5.84222, 6.36308, 4.70654, 5.46025, 6.38608, 10.59035, 10.09129, 4.88245, 8.94205, 8.75693, 5.30335, 9.50233, 10.14799, 6.02938, 10.93431, 7.54601, 6.50552, 11.55267, 8.8704, 4.93692, 9.82294, 7.51064, 8.02808, 12.06342, 8.90288, 7.06726, 10.47853, 6.63384, 7.75348, 10.13473, 10.34376, 5.70775, 8.20638, 11.02345, 5.19586, 9.02062, 6.14027, 5.50785, 7.63394, 8.65244, 8.64082, 11.32309, 10.14543, 6.41458, 9.76219, 5.49729, 5.46949, 7.02814, 10.01355, 7.1073, 8.18389, 11.77352, 5.29203, 7.44318, 6.16638, 8.01396, 9.41011, 11.59209, 8.17779, 11.37762, 6.31582, 8.86549, 11.97015, 7.56947, 5.12996, 6.75594, 7.53502, 7.51615, 8.94698, 4.91507, 9.99239, 10.71204, 10.02374, 6.48065, 5.94217, 9.91948, 9.51328, 8.95918, 11.79081, 10.12833, 11.1667, 7.62848, 9.27983, 10.71309, 5.40748, 8.05012, 7.06392, 11.43983, 6.55592, 6.82639, 5.64211, 5.90567, 5.38295, 7.49727, 8.82806, 9.36476, 4.93045, 10.37633, 9.60028, 10.7443, 7.50026, 7.49937, 4.9558, 10.69459, 10.71151, 8.76264, 7.71122, 6.00174, 10.68094, 6.70076, 5.21082, 8.76741, 9.50386, 7.38518, 11.77503, 10.58798, 10.67693, 6.27009, 6.79018, 5.43026, 6.1876, 8.87884, 7.02247, 4.92457, 11.61779, 9.58167, 8.76436, 9.69176, 8.19445, 4.92805, 8.08513, 4.75023, 8.7787, 11.37968, 8.87888, 9.98602, 8.71239, 5.20737, 9.98079, 10.44308, 6.74835, 10.78114, 11.3008, 9.35095, 6.35981, 8.25621, 5.13525, 6.35974, 9.23556, 5.86349, 5.62851, 11.89857, 8.90718, 7.57272, 11.40748, 7.4718, 10.02876, 10.0591, 5.60593, 10.0269, 10.91236, 8.2041, 5.62887, 8.83515, 4.71855, 7.58585, 11.29823, 7.00404, 6.37924, 11.6769, 6.74898, 8.78871, 10.23196, 5.15752, 7.60985, 10.83333, 5.58175, 8.79141, 10.47739, 5.87146, 6.38669, 11.91589, 7.44475, 7.59828]]}, "stress": {"__ndarray__": [[6], "float64", [-0.00033269740244608114, -0.0004679758712404749, -0.00035766968045874005, -5.410140110315608e-05, 9.365384443387828e-05, 0.00012174687700947884]]}, "unique_id": "a3a36d936b6e435b227a92b644151144", "user": "mse-gucc"}, "67": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [18.037623728, -0.041411679, -0.101197425, -0.041255669, 17.829819895, -0.057616392, -0.101216511, -0.057620304, 17.958184079]]}, "ctime": 20.602623128316566, "energy": -614.9489448, "forces": {"__ndarray__": [[84, 3], "float64", [-0.064601, 0.015418, -0.213277, -0.169049, 0.047096, 0.131017, 0.01617, 0.004992, 0.046087, -0.256832, -0.066315, 0.006774, 0.065123, -0.038277, -0.03474, 0.005489, -0.077506, -0.066006, -0.175702, -0.089376, -0.114253, -0.116099, 0.044769, 0.110774, -0.073122, -0.036423, 0.01092, 0.061354, -0.065077, -0.169591, 0.05246, -0.079649, 0.039016, 0.006196, -0.113289, 0.05148, -0.133971, -0.12311, -0.041132, -0.10713, 0.034933, -0.163085, 0.067167, -0.17809, 0.009212, 0.238613, -0.032252, -0.029034, 0.136954, 0.116233, 0.160196, -0.027913, -0.159994, -0.056129, -0.04767, 0.138437, -0.12301, -0.021097, 0.134391, 0.229453, -0.247657, -0.008881, 0.005819, -0.055985, 0.094176, -0.04288, -0.103782, 0.077979, 0.133442, -0.207998, -0.042477, 0.064418, 0.346075, 0.308238, 0.233859, -0.160246, -0.27794, 0.087338, 0.262256, 0.12706, -0.108339, 0.30572, 0.164027, -0.31694, -0.105571, -0.31014, -0.182497, 0.079611, 0.048352, 0.188439, 0.144775, -0.141906, 0.359183, 0.249005, -0.100361, 0.015876, -0.036485, -0.1414, -0.144565, 0.091159, 0.276923, -0.061105, 0.016726, 0.022985, 0.144667, 0.241557, 0.02095, -0.207646, -0.275567, 0.040033, 0.398278, -0.010161, 0.429882, -0.014978, -0.41003, -0.168967, -0.436435, 0.319244, 0.386951, 0.044132, 0.010981, 0.18906, -0.027085, -0.084319, 0.19836, 0.331659, -0.219194, 0.033158, -0.061066, -0.511857, -0.060144, -0.267992, -0.031367, -0.143434, 0.371772, -0.055898, 0.355623, 0.022227, 0.002289, 0.199062, -0.060823, -0.100823, -0.146726, 0.089754, 0.054842, -0.212439, 0.12355, 0.022044, -0.021553, -0.177256, -0.229424, 0.253999, 0.03784, -0.112935, 0.112132, -0.06118, 0.031279, 0.072277, 0.064798, -0.448938, 0.072788, 0.124523, 0.263638, -0.110471, -0.035809, 0.067234, -0.041889, 0.07418, 0.155646, -0.205816, -0.081561, 0.133463, 0.038997, 0.210271, 0.100692, -0.000761, -0.235392, 0.414359, -0.261863, -0.05936, 0.145074, -0.068319, 0.074969, 0.231326, 0.030915, -0.017258, 0.191977, -0.181395, 0.039793, -0.168476, -0.040768, -0.200704, 0.181418, -0.1234, -0.149239, 0.074454, -0.157942, 0.051162, -0.117132, 0.052901, 0.004935, 0.06153, 0.087688, 0.061438, -0.000874, -0.121865, 0.077097, 0.069398, 0.035755, -0.180067, -0.013843, -0.290031, -0.09006, 0.071017, -0.145861, 0.019732, 0.239827, -0.062735, -0.008626, -0.00848, -0.109431, 0.267649, 0.060832, -0.026953, -0.048731, -0.137603, 0.010766, 0.070046, 0.021888, -0.052897, -0.013657, 0.06377, 0.020612, -0.056181, -0.089861, 0.167621, 0.255583, -0.203639, -0.014681, -0.240458, 0.14356, 0.201472, -0.073408, 0.058295, 0.128081, -0.064361, 0.068188, 0.131388, 0.238714, -0.303348, -0.073677, -0.346159]]}, "free_energy": -615.09567698, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977138386094, "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", [6.61486, 11.98635, 11.64508, 4.28342, 9.44493, 9.6265, 4.98684, 10.55734, 11.38789, 6.07203, 12.44674, 7.69055, 6.46629, 13.11043, 9.71624, 4.49756, 10.90766, 8.07547, 8.62097, 13.76012, 9.78721, 5.53273, 8.74036, 12.52445, 4.90644, 9.84022, 6.17424, 9.28411, 12.73366, 11.59787, 6.59399, 10.97182, 5.39155, 5.08367, 7.19008, 11.07535, 7.38583, 8.93083, 13.60863, 4.84273, 7.69912, 6.37606, 8.56456, 10.71037, 13.14154, 8.429, 12.6709, 6.28182, 9.5638, 13.66389, 7.85177, 4.73026, 6.93116, 8.41086, 11.64386, 12.89762, 7.907, 8.68667, 7.13266, 13.55443, 6.43091, 6.58695, 5.27628, 7.84115, 7.84649, 4.22925, 12.35891, 12.25412, 9.82906, 7.96284, 5.49321, 12.35343, 6.912, 11.28599, 10.80918, 5.38564, 9.59308, 9.4982, 5.86994, 10.13695, 10.88813, 6.54216, 11.57373, 8.21844, 7.07436, 12.21, 9.53932, 5.4774, 10.42108, 8.19031, 8.62935, 12.69241, 9.51644, 7.5654, 11.12122, 7.28887, 8.27827, 10.91259, 11.13485, 6.30393, 8.8251, 11.75448, 5.75203, 9.58409, 6.82386, 5.91945, 8.24681, 9.43449, 9.26384, 11.97575, 10.75578, 6.99108, 10.27689, 6.18946, 6.07686, 7.6366, 10.79546, 7.65614, 8.80274, 12.55202, 5.78162, 8.00609, 6.84326, 8.59772, 10.01462, 12.25358, 8.79388, 11.89447, 7.01087, 9.49301, 12.62718, 8.19831, 5.74615, 7.37571, 8.255, 8.08874, 9.43676, 5.62526, 10.59941, 11.32166, 10.62437, 7.1137, 6.56997, 10.69756, 9.96934, 9.46029, 12.09321, 10.98541, 12.06846, 8.19585, 9.82828, 11.00452, 6.39297, 8.63377, 7.52795, 12.53391, 6.91589, 7.18879, 6.05542, 6.79309, 6.3045, 8.26638, 9.40348, 9.85297, 5.68932, 10.91276, 10.17188, 11.31778, 8.02877, 7.98169, 5.31268, 11.58605, 11.52397, 9.51404, 8.23642, 6.30918, 11.66161, 7.36498, 5.92782, 9.50362, 9.986, 8.08763, 12.15615, 11.00684, 11.02826, 7.09364, 7.48683, 6.24991, 7.08837, 9.47995, 7.55031, 5.56755, 12.28129, 10.16709, 9.463, 10.29123, 8.70564, 5.62691, 8.71377, 5.37473, 9.51311, 11.97134, 9.44935, 10.64075, 9.31848, 5.74536, 10.7351, 10.9997, 7.34793, 11.47952, 11.88202, 9.90398, 7.07435, 8.82177, 5.75795, 7.08314, 9.83018, 6.42587, 6.30388, 12.53136, 9.46435, 8.28504, 11.99495, 8.04497, 10.71269, 10.65103, 6.15318, 10.74279, 11.50778, 8.72728, 6.33936, 9.43184, 5.31606, 8.30609, 11.91816, 7.54139, 7.07111, 12.29233, 7.29836, 9.50944, 10.82671, 5.69838, 8.3075, 11.4246, 6.12758, 9.50682, 11.07875, 6.41047, 7.06245, 12.54218, 7.99952, 8.31349]]}, "stress": {"__ndarray__": [[6], "float64", [8.379850152410862e-05, 9.764216876531769e-05, -2.3942429006888176e-05, 1.6402685982821203e-05, 4.432095630289702e-05, -0.0001344795556262807]]}, "unique_id": "30eb4f7be1e7d66fd2bc0dddaa856cc6", "user": "mse-gucc"}, "68": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [18.464047658, 0.24880642, 0.021392203, 0.248412124, 18.595179919, 0.116787016, 0.021366241, 0.116999894, 18.228200798]]}, "ctime": 20.60262315770483, "energy": -614.71607311, "forces": {"__ndarray__": [[84, 3], "float64", [-0.057938, -0.048276, -0.088246, 0.030485, -0.006519, 0.004068, 0.017052, -0.017455, 0.023384, -0.107119, 0.025697, 0.015605, 0.145036, -0.07764, -0.037632, 0.059132, -0.02558, 0.01983, -0.00939, 0.142481, 0.079405, -0.186253, -0.007192, 0.203875, 0.019408, -0.051021, 0.003124, 0.133155, -0.033454, 0.009506, -0.05043, -0.1032, -0.166873, 0.099038, -0.106804, 0.06872, -0.095371, 0.030955, 0.185872, -0.199763, -0.073473, -0.05282, 0.014729, -0.055265, -0.002706, 0.064962, 0.257257, -0.130493, 0.127469, 0.083748, 0.045553, 0.173428, -0.096837, 0.022586, 0.125011, 0.221744, 0.048539, -0.138045, -0.026304, 0.072147, -0.073923, 0.00858, 0.043835, -0.046532, 0.067304, 0.065175, -0.046778, -0.048863, 0.063113, -0.085368, -0.055971, 0.0801, -0.00671, 0.106551, 0.29774, -0.231515, 0.003014, -0.057112, 0.135423, 0.139073, 0.065847, -0.005528, 0.198552, -0.238062, -0.01855, 0.126247, -0.087844, 0.037033, -0.157689, 0.013969, -0.064498, -0.285482, 0.032191, -0.144804, -0.182082, 0.276532, 0.037084, -0.221469, 0.064148, 0.222425, -0.09771, -0.110377, 0.135532, -0.141378, 0.090359, 0.109782, 0.073559, -0.029848, 0.067451, 0.394168, -0.06179, -0.202339, 0.202674, -0.077225, -0.096745, -0.165929, -0.091531, -0.071992, 0.030726, -0.104268, 0.243398, 0.191985, -0.008789, -0.01439, 0.139961, 0.20648, 0.047409, -0.046801, -0.134431, -0.13604, -0.17209, -0.104349, -0.299895, -0.014857, -0.208664, 0.179657, -0.361328, -0.102648, 0.220139, -0.06132, -0.297722, -0.310497, -0.02287, -0.049078, -0.174411, -0.156134, -0.009279, 0.002995, -0.155701, 0.232153, 0.236405, -0.044897, 0.007188, -0.097632, -0.01821, -0.222152, 0.341298, 0.279453, -0.086369, -0.254255, 0.011259, -0.318647, -0.080416, 0.037937, 0.081473, 0.140339, 0.22926, 0.004321, -0.448334, 0.343568, 0.042945, -0.215072, 0.210746, 0.283108, 0.222297, -0.114398, 0.26489, 0.033098, -0.162395, 0.053945, 0.298853, 0.176686, 0.016828, -0.213058, 0.092015, -0.102202, -0.269598, -0.143754, 0.090932, 0.291566, -0.371544, 0.102952, 0.112871, -0.446535, -0.212588, 0.195849, -0.176351, 0.142076, -0.0796, 0.297032, 0.14375, -0.004655, 0.072183, 0.013674, -0.027723, -0.192478, -0.094005, -0.004981, -0.21572, -0.232696, 0.259397, -0.181449, -0.071726, 0.180505, -0.073009, 0.129286, -0.257671, 0.267001, -0.214287, -0.106839, 0.145941, -0.04341, 0.208964, 0.162546, 0.271558, 0.081167, -0.032364, -0.013295, -0.162463, 0.114876, 0.062507, 0.140254, 0.030773, -0.116297, -0.201376, -0.259163, 0.024532, -0.103866, -0.074532, -0.204254, -0.014567, -0.065769, -0.007771, -0.067894, 0.314926, -0.060405, 0.312967, 0.303193, 0.275318, -0.018239, 0.115587, -0.093245]]}, "free_energy": -614.87699731, "key_value_pairs": {"perms_num": 1}, "mtime": 25.59097714020564, "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", [7.01806, 12.64537, 11.8742, 4.67411, 10.08349, 9.92251, 5.40046, 11.20844, 11.64394, 6.50028, 13.0202, 7.92666, 6.85728, 13.70585, 9.95728, 4.91667, 11.53247, 8.32707, 8.9839, 14.36088, 10.0191, 5.95401, 9.41201, 12.78446, 5.3396, 10.44627, 6.45256, 9.66283, 13.32748, 11.84869, 7.1046, 11.60556, 5.7471, 5.52632, 7.82459, 11.31742, 7.76755, 9.58093, 13.88934, 5.26177, 8.31377, 6.65006, 8.98202, 11.36419, 13.48247, 8.85065, 13.25708, 6.51063, 9.94632, 14.2967, 8.11618, 5.11275, 7.50459, 8.67518, 12.05251, 13.5707, 8.38335, 8.90711, 7.67098, 13.79879, 6.87788, 7.38027, 5.43407, 10.95038, 8.58095, 13.78681, 12.19397, 12.45189, 6.44356, 7.30775, 5.67992, 6.82841, 7.32423, 11.91828, 11.06635, 5.78275, 10.21379, 9.77219, 6.28184, 10.78069, 11.14509, 6.97697, 12.16845, 8.48569, 7.47742, 12.80733, 9.79228, 5.89199, 11.04253, 8.47006, 9.02672, 13.29688, 9.77349, 8.02566, 11.70559, 7.59302, 8.6773, 11.53129, 11.41871, 6.72458, 9.5005, 12.01948, 6.17409, 10.19173, 7.12032, 6.33059, 8.87138, 9.69796, 9.64233, 12.57746, 11.01095, 7.43884, 10.86202, 6.51952, 6.51086, 8.30198, 11.06004, 8.08393, 9.48602, 12.84872, 6.1907, 8.59621, 7.14799, 9.01941, 10.69069, 12.58067, 9.20574, 12.50854, 7.25955, 9.8842, 13.25103, 8.43815, 6.14245, 7.95411, 8.56478, 8.49592, 10.00163, 5.95773, 10.97537, 11.95594, 10.84926, 7.57597, 7.27149, 10.99793, 10.41961, 10.15289, 12.4236, 11.38456, 12.70805, 8.46829, 10.22961, 11.60839, 6.61655, 9.0192, 8.19202, 12.83762, 7.32805, 7.79977, 6.34855, 7.19979, 6.87808, 8.61077, 9.87422, 10.48581, 5.94496, 11.32866, 10.7912, 11.65584, 8.50289, 8.63511, 5.94109, 11.72986, 11.95084, 9.70769, 8.71057, 7.24382, 11.73344, 7.78678, 6.51756, 9.76953, 10.51731, 8.68754, 12.77253, 11.62132, 11.82927, 7.16503, 7.7895, 6.58354, 7.25147, 9.88506, 8.17948, 5.91243, 12.62504, 10.79964, 9.75496, 10.74263, 9.31833, 5.88216, 9.13225, 5.95484, 9.81094, 12.39882, 10.08645, 10.96718, 9.71303, 6.44814, 11.02086, 11.43246, 7.98683, 11.79348, 12.31458, 10.50161, 7.35529, 9.26878, 6.32687, 7.37601, 10.26023, 7.01818, 6.63203, 12.90604, 10.07614, 8.57705, 12.39799, 8.6802, 11.0133, 11.06161, 6.82525, 11.05714, 11.95109, 9.33513, 6.61491, 9.86071, 5.90908, 8.61007, 12.3395, 8.15299, 7.37924, 12.69736, 7.92265, 9.80931, 11.26241, 6.31976, 8.62446, 11.8556, 6.74651, 9.82301, 11.51183, 7.01251, 7.37993, 12.93692, 8.60903, 8.6114]]}, "stress": {"__ndarray__": [[6], "float64", [-0.00010720416074617084, 0.00012823180499127153, 3.1220028647668055e-05, -3.876601318086092e-05, -5.986231402634633e-05, -0.0003765440040554111]]}, "unique_id": "749fdc23d7de1c0592c22ce542ad7477", "user": "mse-gucc"}, "69": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [19.667357623, 0.063518434, 0.020584108, 0.063534547, 19.745710056, -0.018284889, 0.020587334, -0.01827519, 19.718504933]]}, "ctime": 20.60262318611365, "energy": -622.11630035, "forces": {"__ndarray__": [[84, 3], "float64", [0.00584, -0.026895, -0.028979, 0.056383, 0.002729, -0.013236, -0.004644, 0.001256, -0.003028, 0.011942, -0.026487, 0.015222, 0.003106, -0.005389, 0.009622, -0.024104, 0.019395, -0.001055, -0.001384, -0.006616, 0.001623, 0.000543, 0.006208, -0.002655, 0.005535, 0.006042, 0.015059, 0.008028, -0.022399, -0.00129, 0.003062, -0.01746, 0.005506, 0.020226, -0.000741, -0.00792, -0.008075, 0.003196, 0.010764, -0.028266, -0.00418, -0.014731, -0.003686, 0.012317, -0.002188, -0.002495, -0.009577, -0.003225, 0.003163, -0.00057, 0.004675, 0.007925, -0.007642, 0.011326, -0.0005, 0.012364, 0.006806, -0.01176, 0.008804, -0.002085, -0.001913, -0.00964, -0.003886, -0.006544, -0.011091, 0.002862, 0.001128, 0.01044, 0.015118, -0.002451, -0.011997, 0.007795, -0.016202, 0.021244, 0.021694, -0.035035, 0.008327, 0.025544, -0.018732, 0.021038, -0.014074, -0.003609, 0.002058, 0.012989, -0.021156, 0.0138, -0.004128, -0.006697, -0.007089, -0.001521, -0.020978, -0.006197, -0.024819, -0.008786, 0.005076, -0.017192, 0.00591, 0.008656, -0.021696, 0.020789, 0.031058, -0.017479, -0.018854, -0.024964, 0.021023, 0.00585, 0.034392, 0.021702, 0.000845, -0.002552, 0.039501, -0.004907, 0.074776, 0.011862, -0.025768, -0.022622, -0.009209, 0.007702, 0.008973, 0.057486, -0.027251, -0.011464, 0.018783, 0.002907, -0.004833, -0.01375, -0.003825, -0.015768, -0.029125, -0.010323, 0.024245, -0.040318, -0.016618, 0.008713, -0.028755, -0.018077, -0.015425, -0.024935, -0.010215, 0.048663, 0.014871, -0.003646, -0.020004, 0.000866, -0.015129, 0.008044, 0.009357, 0.072963, -0.033144, 0.030393, -0.027637, 0.046028, -0.009273, 0.007942, -0.047897, -0.015468, 0.056783, 0.01498, -0.063643, -0.0409, 0.022562, 0.004197, 0.01717, -0.028244, 0.017039, 0.029607, -0.003807, -0.007466, 0.045411, -0.014904, -0.013397, 0.022508, 0.005191, -0.026523, -0.011522, -0.028256, -0.00218, 0.035643, 0.001864, 0.014702, 0.015435, -0.008826, 0.014837, 0.029982, -0.024191, 0.031593, 0.029608, -0.03846, -0.001673, -0.029758, -0.017304, 0.01844, -0.01434, -0.009359, -0.023515, -0.002325, 0.026535, -0.066356, -0.057337, -0.027767, 0.029476, 0.012244, 0.040344, 0.00479, 0.024617, -0.000993, 0.020463, -0.019356, 0.021544, 0.003095, -0.02195, 0.081795, 0.012011, -0.061124, 0.035528, -0.013677, 0.002006, 0.001, -0.002075, -0.018056, 0.035064, 0.009508, -0.012576, -0.073347, 0.007036, 0.010246, 0.020803, 0.017637, 0.057389, -0.0131, 0.03961, 0.046026, 0.001368, -0.058821, -0.001216, 0.023784, -0.006491, 0.013639, -0.041182, 0.002764, -0.029565, -0.031889, -0.032089, -0.006078, 0.00027, 0.042356, -0.000446, -0.030886, 0.001133, 0.035714, -0.015314, -0.009208]]}, "free_energy": -622.11630035, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977146365027, "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", [7.48686, 13.03821, 12.57006, 5.1931, 10.5161, 10.65664, 5.95818, 11.56871, 12.36803, 6.89517, 13.46279, 8.7286, 7.40493, 14.09085, 10.69699, 5.43688, 11.91868, 9.07253, 9.4713, 14.7891, 10.68752, 6.51875, 9.81494, 13.5395, 5.75955, 10.82227, 7.21262, 10.08765, 13.89794, 12.58002, 7.32395, 12.11132, 6.39666, 5.88973, 8.29861, 12.10243, 8.46162, 9.91248, 14.49196, 5.87922, 8.66823, 7.415, 10.51687, 14.57662, 8.80169, 8.47536, 10.68082, 5.15, 12.25304, 13.55673, 12.24187, 7.27637, 6.63133, 12.56738, 11.13279, 10.77749, 14.50042, 10.96759, 13.18028, 6.41261, 6.60373, 6.39756, 8.88697, 10.60997, 11.39587, 5.14241, 12.83025, 11.74773, 13.44643, 7.61326, 5.50253, 10.65106, 7.85579, 12.31867, 11.81259, 6.28557, 10.59692, 10.48697, 6.83269, 11.14732, 11.85452, 7.45681, 12.6213, 9.17975, 8.01083, 13.19258, 10.51604, 6.41885, 11.44262, 9.188, 9.52898, 13.70637, 10.51638, 8.46127, 12.2538, 8.13729, 9.25129, 12.01363, 12.25123, 7.23816, 9.85546, 12.71155, 6.65792, 10.64432, 7.81818, 6.75122, 9.17823, 10.41874, 10.18874, 13.09948, 11.82129, 7.83317, 11.403, 7.07691, 6.90589, 8.60869, 11.79412, 8.6344, 9.86986, 13.39819, 6.77256, 9.09492, 7.91112, 9.57807, 10.99314, 13.03149, 9.69148, 12.74429, 8.08655, 10.32979, 13.55625, 9.19105, 6.87172, 8.48849, 9.2938, 8.84189, 10.61094, 6.1869, 11.69991, 12.70027, 11.82347, 7.78579, 7.31993, 11.87432, 10.99295, 10.6223, 13.41391, 11.64353, 12.80909, 9.26923, 10.74067, 12.32779, 7.08075, 9.55526, 8.70843, 13.09102, 8.01484, 8.46912, 7.31593, 7.41559, 7.08154, 9.19897, 10.36581, 11.10328, 6.17488, 12.12639, 11.41189, 12.67068, 8.94901, 9.15682, 6.57682, 12.23175, 12.40117, 10.44388, 9.18048, 7.59091, 12.38267, 8.04058, 6.5072, 10.51748, 10.91603, 9.13118, 13.12109, 11.8969, 12.11931, 8.04616, 8.37681, 7.29628, 8.04011, 10.30202, 8.71295, 6.58244, 13.0652, 11.247, 10.43963, 11.15678, 9.8488, 6.52486, 9.55829, 6.38358, 10.44652, 12.88927, 10.55263, 11.67022, 10.16167, 6.88158, 11.63513, 11.88998, 8.43317, 12.42859, 12.7293, 11.01342, 8.01787, 9.68014, 6.82936, 8.02919, 10.67476, 7.54668, 7.28782, 13.33252, 10.55689, 9.23541, 12.90755, 9.16948, 11.66868, 11.5165, 7.28124, 11.66203, 12.34345, 9.83447, 7.23599, 10.29628, 6.36514, 9.27702, 12.73012, 8.66708, 8.00722, 13.13368, 8.43487, 10.43813, 11.67639, 6.8159, 9.26452, 12.28574, 7.26017, 10.44715, 11.90861, 7.53012, 8.02571, 13.35343, 9.12063, 9.23375]]}, "stress": {"__ndarray__": [[6], "float64", [6.2926895007155e-05, 1.9716927328665214e-05, 1.4224399297887946e-05, 4.275433751230032e-06, -1.3250723874250155e-05, -1.9155191507335718e-05]]}, "unique_id": "7fb3de48fa4f0851225c73f12d9163f6", "user": "mse-gucc"}, "70": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [17.995118812, -0.025901194, -0.11900936, -0.025918597, 18.231665736, 0.105719489, -0.119001233, 0.105765787, 18.335647798]]}, "ctime": 20.602623214917234, "energy": -619.19416788, "forces": {"__ndarray__": [[84, 3], "float64", [-0.110159, -0.041393, 0.133677, 0.130959, 0.011381, -0.000189, 0.196431, -0.149834, -0.085818, 0.049778, -0.095918, 0.128476, 0.079169, -0.245134, 0.036095, 0.19938, -0.204293, 0.027926, -0.006152, -0.214514, -0.0593, 0.139776, 0.081872, -0.04616, 0.021798, -0.091127, 0.168784, 0.106049, -0.241616, -0.227664, 0.070234, -0.137152, 0.175431, 0.220133, 0.088352, 0.053068, 0.159907, -0.048422, -0.030064, 0.24638, -0.025242, 0.105205, 0.004304, -0.167968, 0.061171, -0.08899, 0.011228, 0.19415, -0.005045, -0.03276, -0.060362, 0.040212, 0.029969, 0.076292, 0.058467, 0.050346, 0.071354, 0.039958, -0.045675, 0.199971, 0.068893, 0.030393, -0.040114, 0.013307, -0.006949, 0.127431, -0.008156, -0.0994, 0.036723, -0.001082, 0.005739, 0.036272, -0.00612, 0.140577, 0.325521, -0.30347, -0.127184, -0.021477, -0.143934, -0.21145, 0.075149, -0.065975, 0.210233, -0.167788, 0.279283, 0.094132, -0.076624, -0.03438, -0.13297, -0.368494, 0.318789, 0.267129, -0.229853, 0.219346, 0.081464, -0.048701, 0.07227, 0.293282, -0.346417, 0.144995, 0.089948, 0.227192, -0.127825, -0.111188, -0.207725, 0.172125, -0.007736, 0.040829, 0.049936, -0.026865, 0.391996, -0.08205, 0.260168, -0.026994, -0.193567, -0.124106, -0.116993, -0.10634, 0.163627, 0.228168, -0.259905, 0.059694, 0.165313, -0.193615, -0.322544, -0.021494, -0.155443, -0.141235, -0.009315, -0.269408, 0.304445, -0.075757, -0.062832, 0.266905, -0.041843, -0.099007, -0.023551, -0.030857, -0.226673, 0.56123, -0.395593, -0.223032, 0.014073, 0.020841, -0.31943, -0.098473, 0.274472, 0.169351, 0.181656, -0.228502, 0.095145, 0.058393, 0.227443, 0.068819, -0.203575, -0.082748, -0.389102, -0.095111, -0.069247, -0.092071, 0.044963, -0.355059, 0.085091, -0.067101, 0.195408, -0.139377, -0.248887, -0.00463, -0.160744, 0.040839, 0.109989, -0.315503, 0.238374, -0.367229, -0.403116, 0.506837, 0.015451, 0.027773, 0.031659, -0.168593, 0.033475, -0.241362, -0.053563, -0.052688, 0.178086, -0.124325, 0.334179, 0.024025, -0.102813, 0.068543, -0.033806, 0.096317, 0.007695, -0.2849, 0.132744, -0.032544, -0.16244, -0.576187, 0.093683, -0.203031, 0.29409, 0.299491, 0.147244, 0.04886, 0.134702, -0.00673, -0.100809, 0.224931, -0.10051, -0.040205, 0.283612, -0.048901, 0.276722, 0.204325, 0.264744, -0.254553, 0.091634, 0.038615, 0.044664, -0.146169, -0.181006, 0.204412, -0.015024, 0.070088, -0.093867, -0.214674, -0.061102, 0.061309, 0.027376, -0.074914, -0.041164, -0.045017, 0.052644, 0.165958, -0.060472, 0.122495, 0.121497, 0.003638, 0.029207, -0.042519, 0.151689, 0.146277, 0.062134, -0.221647, 0.105032, -0.246889, -0.008052, -0.139747, 0.081572, -0.118241, -0.069544, 0.168417]]}, "free_energy": -619.19529749, "key_value_pairs": {"perms_num": 1}, "mtime": 25.59097714962868, "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", [6.55211, 12.36065, 11.81636, 4.22396, 9.86914, 9.90624, 4.99501, 10.90049, 11.64551, 6.00596, 12.77511, 7.97918, 6.52236, 13.42033, 9.95524, 4.51121, 11.26278, 8.30203, 8.61462, 14.0406, 10.01597, 5.51146, 9.07604, 12.7785, 4.90137, 10.1553, 6.42749, 9.19666, 13.12951, 11.9013, 6.50458, 11.36937, 5.63941, 4.92868, 7.5631, 11.32294, 7.39652, 9.36584, 13.748, 4.84195, 8.02894, 6.78631, 9.51834, 13.81259, 8.072, 7.68047, 9.92278, 4.44585, 11.34241, 12.7109, 11.61309, 6.28623, 5.92474, 11.79938, 11.63201, 13.12676, 8.37036, 8.4736, 7.37175, 13.70938, 6.43118, 7.079, 5.48563, 9.81539, 10.69188, 4.58038, 11.77394, 10.84362, 12.83514, 6.58513, 4.87154, 9.7931, 6.9125, 11.61572, 11.08271, 5.32493, 9.92546, 9.75386, 5.86939, 10.46358, 11.12854, 6.54579, 11.92177, 8.44994, 7.09554, 12.48956, 9.79359, 5.4872, 10.764, 8.45099, 8.64301, 12.95145, 9.83253, 7.56088, 11.52125, 7.44104, 8.28808, 11.28052, 11.54837, 6.25664, 9.13412, 11.96891, 5.76743, 9.94109, 7.07452, 5.77874, 8.50684, 9.68093, 9.27398, 12.32412, 11.12945, 6.97436, 10.66391, 6.3634, 5.95013, 7.90892, 11.04295, 7.64807, 9.13777, 12.69627, 5.83054, 8.37273, 7.1563, 8.6232, 10.20022, 12.25563, 8.84098, 11.92275, 7.46343, 9.47117, 12.79592, 8.51172, 5.99777, 7.82196, 8.55052, 7.9983, 9.83717, 5.50669, 10.7979, 11.86054, 11.15921, 6.84613, 6.61134, 11.13828, 9.98109, 9.75186, 12.38231, 10.9557, 12.26903, 8.55206, 9.83845, 11.2943, 6.65083, 8.55463, 7.84362, 12.7166, 6.931, 7.56433, 6.34923, 6.73118, 6.59413, 8.54694, 9.50999, 10.30252, 5.57146, 11.16168, 10.56624, 11.95916, 8.07817, 8.37882, 5.86822, 11.37749, 11.57564, 9.8016, 8.2323, 6.80839, 11.68804, 7.10898, 5.84438, 9.78653, 9.97857, 8.38313, 12.48621, 11.03101, 11.31839, 7.3394, 7.39628, 6.48477, 7.34975, 9.36581, 7.91434, 5.95017, 12.1417, 10.43867, 9.74597, 10.27646, 9.0295, 5.90764, 8.6165, 5.63734, 9.74768, 11.96327, 9.70901, 10.98012, 9.1962, 6.15453, 10.96498, 10.97798, 7.6215, 11.79423, 11.89857, 10.18806, 7.30426, 8.73689, 5.96405, 7.33381, 9.72268, 6.68322, 6.62671, 12.47294, 9.74592, 8.50909, 11.98744, 8.33954, 11.01141, 10.60457, 6.50063, 11.03656, 11.47088, 9.00149, 6.5694, 9.35148, 5.54874, 8.59478, 11.83391, 7.81152, 7.34515, 12.22256, 7.59811, 9.7634, 10.75131, 5.99252, 8.60669, 11.37095, 6.44534, 9.79505, 10.97713, 6.69418, 7.37818, 12.4566, 8.27977, 8.54905]]}, "stress": {"__ndarray__": [[6], "float64", [0.00074582913299742, 0.0006456404285087419, 0.00042383591870222856, 0.0002263046378862752, 6.820097021852636e-05, -0.00022470057004092317]]}, "unique_id": "ac431477411c0841e156f8a874eba671", "user": "mse-gucc"}, "71": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [16.909311525, 0.190481281, -0.080841837, 0.190962324, 16.937894893, 0.304793001, -0.080809661, 0.305265633, 17.383971364]]}, "ctime": 20.602623246457878, "energy": -621.4861664, "forces": {"__ndarray__": [[84, 3], "float64", [-0.218077, 0.0639, -0.167828, -0.015263, 0.125204, 0.085455, 0.137301, -0.059531, 0.005181, -0.15405, 0.024034, 0.011255, 0.123467, -0.029868, -0.042047, -0.097951, 0.005446, -0.020798, -0.040409, -0.023515, 0.035214, -0.018141, 0.020822, -0.066991, -0.025566, 0.044907, -0.03257, 0.138615, 0.127168, -0.082737, -0.040814, -0.063793, 0.030645, 0.075413, -0.050221, 0.09088, -0.108084, -0.120773, -0.093232, 0.047597, 0.171241, -0.08686, 0.021076, 0.023277, 0.136104, 0.015461, -0.072806, 0.12948, 0.003526, -0.16599, 0.050112, 0.086809, 0.027151, -0.103186, -0.083512, -0.138764, -0.018812, 0.061395, 0.080667, -0.194828, 0.02961, 0.011135, 0.028623, -0.061754, 0.096191, 0.122954, 0.029977, 0.175703, 0.025617, -0.062873, 0.144077, -0.05001, -0.059972, 0.130802, 0.247517, -0.07507, 0.011403, 0.000653, -0.008582, 0.00466, 0.090043, 0.120194, -0.017248, -0.099823, -0.01474, 0.055036, -0.054161, 0.160697, -0.048487, -0.032195, 0.007018, 0.036545, -0.054, -0.851883, -0.147259, -0.1071, -0.008432, -0.207873, 0.292637, 0.133659, -0.095717, -0.007287, 0.157407, -0.085869, -0.105303, -0.119619, -0.35664, -0.246505, 0.159307, 0.31228, 0.087746, 0.081419, 0.006242, -0.262057, 0.040771, -0.125816, 0.223304, -0.131017, -0.150007, 0.144731, 0.063399, -0.072537, -0.253011, 0.012012, 0.331615, 0.05069, 0.818067, 0.332426, -0.016757, 0.024036, -0.046766, 0.03471, -0.083433, 0.012028, 0.323203, -0.11485, -0.206392, -0.317286, 0.148217, 0.310369, -0.074947, 0.079396, -0.084418, 0.44633, -0.043005, -0.065052, -0.162237, 0.245681, 0.04495, 0.035768, -0.050061, -0.162643, 0.046141, -0.186923, -0.118804, 0.066153, 0.084853, 0.087809, -0.126411, 0.168488, 0.037509, -0.024836, 0.164272, 0.126279, 0.092809, -0.027675, -0.284883, 0.043248, -0.011881, -0.057342, 0.078307, -0.042851, -0.205483, -0.081832, 0.044782, 0.041619, 0.103598, -0.016547, 0.003791, -0.059974, 0.020689, -0.03219, -0.115855, -0.202617, -0.091237, 0.003842, 0.081901, 0.006563, 0.164937, -0.151681, -0.13041, 0.035023, -0.034398, -0.075123, -0.121592, 0.049304, -0.108928, 0.176573, 0.213447, 0.053945, -0.057541, 0.032468, 0.120214, -0.139526, 0.110668, -0.040055, -0.075795, -0.26771, -0.147124, 0.018457, -0.064142, 0.108931, 0.082943, -0.153485, 0.272319, -0.194661, -0.027265, 0.218008, 0.130335, -0.005192, -0.244907, 0.15806, -0.045597, 0.04329, -0.038731, -0.085197, 0.174369, 0.007381, -0.070137, 0.075588, -0.039446, -0.016283, -0.154601, 0.029857, -0.128016, -0.156397, 0.1939, 0.057843, -0.007381, -0.203387, 0.15227, 0.163321, 0.047714, -0.168012, -0.157575, 0.068145, 0.046557, 0.058182, -0.160375, -0.056305, 0.289408, -0.083743]]}, "free_energy": -621.4861664, "key_value_pairs": {"perms_num": 1}, "mtime": 25.59097715133608, "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", [6.3344, 11.79769, 11.58307, 3.85914, 9.32302, 9.60342, 4.63309, 10.43259, 11.34682, 5.62896, 12.32083, 7.67448, 6.10981, 12.93322, 9.69459, 4.09632, 10.7936, 8.03392, 8.26043, 13.56814, 9.69002, 5.20175, 8.59636, 12.50032, 4.44132, 9.68842, 6.15546, 8.75997, 12.47728, 11.53535, 6.08491, 10.92879, 5.40807, 4.58707, 7.16043, 10.95042, 7.16183, 8.93404, 13.41491, 4.4132, 7.53214, 6.54549, 9.05512, 13.36493, 7.66111, 7.35611, 9.77501, 4.15682, 10.87005, 12.14294, 11.41589, 5.77513, 5.39476, 11.20605, 11.17259, 12.78587, 7.81817, 8.22424, 6.99732, 13.4848, 5.8491, 6.53588, 5.22083, 7.37467, 7.54621, 4.06271, 12.12337, 12.06721, 9.60916, 7.67367, 5.24614, 12.33845, 6.56423, 11.10919, 10.74135, 4.94812, 9.45937, 9.45202, 5.49653, 9.99041, 10.82346, 6.13382, 11.46363, 8.15469, 6.70403, 12.03048, 9.48324, 5.06819, 10.30419, 8.15422, 8.26269, 12.49285, 9.46513, 7.15521, 11.03622, 7.16548, 7.94297, 10.69726, 11.05602, 5.91858, 8.66781, 11.67034, 5.31689, 9.48199, 6.78199, 5.47625, 8.08598, 9.35527, 8.89413, 11.77015, 10.69438, 6.53362, 10.19246, 6.10102, 5.61923, 7.47389, 10.70387, 7.32685, 8.64946, 12.35683, 5.40114, 7.92612, 6.85065, 8.26815, 9.66161, 11.82761, 8.4043, 11.46146, 7.12927, 9.05248, 12.36415, 8.1282, 5.6256, 7.3992, 8.21842, 7.56678, 9.41923, 5.18141, 10.41569, 11.38293, 10.75932, 6.45656, 6.13442, 10.75217, 9.64694, 9.26108, 11.97547, 10.58485, 11.89836, 8.11254, 9.39736, 10.81145, 6.29876, 8.23712, 7.32797, 12.42951, 6.45122, 7.08463, 5.9611, 6.36072, 6.1557, 8.19905, 9.01182, 9.74017, 5.50171, 10.63852, 9.99248, 11.32646, 7.55567, 7.8355, 5.11301, 11.27734, 11.39155, 9.44002, 7.80306, 6.05617, 11.59862, 6.88395, 5.65287, 9.38246, 9.63977, 7.84538, 12.08774, 10.6427, 10.87557, 6.97838, 7.03147, 6.07713, 6.94973, 8.99739, 7.43442, 5.44028, 11.86227, 9.98345, 9.36882, 9.83619, 8.5926, 5.48494, 8.21938, 5.19677, 9.37441, 11.58907, 9.25985, 10.57726, 8.84784, 5.5787, 10.60233, 10.60091, 7.13452, 11.37105, 11.46233, 9.74751, 6.95164, 8.33977, 5.59049, 6.9352, 9.36069, 6.29691, 6.1455, 12.09021, 9.28878, 8.19364, 11.58572, 7.83863, 10.60008, 10.18383, 5.95123, 10.59808, 11.06155, 8.58473, 6.20938, 8.95242, 5.16577, 8.15872, 11.43974, 7.40721, 6.94328, 11.81094, 7.12101, 9.37433, 10.3338, 5.55791, 8.15478, 10.94162, 5.96656, 9.35666, 10.58745, 6.2847, 6.92948, 12.06244, 7.82784, 8.18518]]}, "stress": {"__ndarray__": [[6], "float64", [0.0006171666638764624, 0.00044873329860537685, 0.0003531570693607265, 7.798141501878542e-05, 2.4510406337343554e-05, -9.840987438780133e-05]]}, "unique_id": "1dbd0e4a22f893a41e2e5df208599b9f", "user": "mse-gucc"}, "72": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [17.846810907, 0.367610482, 0.037635979, 0.368280479, 17.567653281, -0.137713281, 0.037902116, -0.137800728, 17.245558019]]}, "ctime": 20.60262327517511, "energy": -618.44957926, "forces": {"__ndarray__": [[84, 3], "float64", [-0.266114, 0.15939, 0.230602, -0.659278, -0.033181, -0.049985, -0.238053, 0.185074, 0.167183, -0.052062, 0.187261, -0.138536, -0.10305, 0.379355, 0.196072, -0.03248, 0.152357, -0.010586, -0.287348, 0.290955, -0.034385, 0.03681, 0.191215, 0.172547, -0.359052, -0.010978, -0.147397, -0.05603, -0.036933, -0.031567, -0.119341, 0.007975, -0.008492, -0.179424, -0.022531, -0.069607, -0.014082, -0.025043, -0.038664, -0.00314, 0.02051, -0.123567, -0.113458, -0.085503, -0.128969, -0.087968, -0.170999, -0.099743, -0.112347, 0.176134, -0.009118, 0.072469, 0.101287, 0.162839, -0.244984, -0.104246, 0.127285, 0.067168, 0.104781, -0.040864, -0.001062, 0.022636, -0.102011, 0.136553, 0.088164, 0.212523, -0.00985, 0.086162, -0.21398, -0.001642, -0.183962, 0.049402, -0.028874, -0.082057, 0.52147, 0.050697, -0.004513, 0.097527, 0.306393, 0.16792, 0.07195, 0.04093, 0.120013, -0.373385, 0.315913, 0.319137, 0.001707, 0.08084, -0.161085, -0.29727, 0.146322, 0.240211, -0.267962, -0.011154, -0.03854, -0.321989, 0.456921, -0.113968, 0.251132, 0.200268, -0.270255, 0.539306, -0.324881, -0.122118, 0.033405, 0.136154, -0.592576, -0.045199, 0.472497, -0.084198, 0.428375, 0.459855, 0.058613, -0.085674, -0.102565, -0.203485, 0.19518, -0.31065, 0.159532, 0.274167, -0.475488, -0.237065, 0.13261, -0.308339, 0.112656, 0.075595, 0.014512, 0.401084, 0.037472, 0.110514, 0.177794, -0.02103, -0.129466, 0.290662, -0.495434, 0.145623, 0.487117, -0.078067, -0.135241, 0.048679, -0.045427, -0.018218, -0.325778, -0.226376, 0.420892, -0.243438, -0.044159, -0.072198, 0.0661, 0.034222, 0.490405, -0.188912, 0.086612, -0.140903, 0.162626, 0.172678, 0.076332, 0.066739, -0.191735, 0.643873, -0.587972, -0.143671, -0.299833, 0.06144, -0.227579, -0.00858, 0.339728, 0.031002, -0.315475, -0.613192, 0.016057, 0.112847, 0.350015, -0.232324, -0.097498, -0.072583, 0.307245, -0.621508, 0.131231, 0.392734, 0.087555, -0.177556, 0.161542, 0.157348, 0.055604, -0.371409, -0.425914, 0.279798, -0.195431, -0.086395, 0.548867, -0.026478, 0.143842, -0.554688, 0.194913, 0.399692, -0.538495, 0.13566, 0.773001, -0.739438, -0.657676, 0.235901, -0.030381, -0.101097, -0.063059, -0.166487, -0.143431, -0.278729, -0.033115, -0.023861, 0.209886, 0.071764, 0.06464, 0.658771, 0.355237, -0.322259, 0.209307, -0.199875, 0.421239, -0.11925, -0.048461, 0.502333, -0.179176, -0.054404, 0.247203, 0.126282, 0.302227, -0.337888, -0.318548, 0.311684, -0.199904, -0.424452, -0.285794, 0.654643, 0.099693, -0.209429, -0.232187, -0.062848, -0.427009, 0.302842, 0.317929, -0.071596, -0.144008, -0.159246, -0.195432, -0.20676, -0.148878, 0.33562, -0.278144, 0.194135, 0.171917, -0.118632]]}, "free_energy": -618.45048637, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977153915404, "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", [6.75431, 11.94645, 11.26277, 4.46533, 9.47503, 9.31321, 5.17586, 10.48075, 11.03919, 6.15248, 12.44004, 7.4603, 6.63206, 13.02895, 9.41392, 4.67928, 10.86979, 7.70779, 8.76732, 13.69973, 9.517, 5.72527, 8.66553, 12.1258, 5.14687, 9.84904, 5.84817, 9.31041, 12.7095, 11.34337, 6.75388, 11.12358, 5.1299, 5.22215, 7.21226, 10.66647, 7.62576, 9.00312, 13.14259, 5.11666, 7.72674, 6.20085, 9.63108, 13.59556, 7.57128, 8.01016, 9.81699, 3.96346, 11.46446, 12.27551, 11.10103, 6.58968, 5.56196, 10.94132, 11.7907, 13.02792, 7.91617, 8.59299, 6.95367, 13.10234, 6.64891, 6.92997, 4.78285, 10.65517, 7.88351, 13.15778, 11.94795, 11.97925, 5.976, 7.04027, 5.17279, 6.07466, 7.06701, 11.24186, 10.47833, 5.5346, 9.5852, 9.13857, 6.04786, 10.08942, 10.52056, 6.7003, 11.59864, 7.91397, 7.23469, 12.14292, 9.23587, 5.66934, 10.43048, 7.86593, 8.77403, 12.63645, 9.27742, 7.74376, 11.2374, 6.94092, 8.42931, 10.8878, 10.88982, 6.47547, 8.78664, 11.33592, 5.99911, 9.64641, 6.4925, 6.03966, 8.21909, 9.04085, 9.38101, 11.96561, 10.52553, 7.17573, 10.40006, 5.84838, 6.2096, 7.60389, 10.37713, 7.86084, 8.76884, 12.08651, 6.10127, 8.09738, 6.5391, 8.79378, 9.828, 11.62514, 9.00937, 11.67209, 6.93123, 9.61385, 12.56236, 7.96418, 6.25823, 7.53492, 7.91437, 8.23555, 9.60002, 5.02325, 10.88594, 11.52469, 10.5322, 7.14447, 6.36913, 10.42173, 10.16506, 9.47106, 11.79407, 11.14731, 12.12555, 7.98623, 9.98527, 11.08834, 6.06414, 8.77665, 7.47032, 12.14073, 7.16384, 7.30725, 5.67968, 6.96062, 6.2991, 7.90957, 9.67355, 10.02242, 5.28537, 11.14121, 10.16701, 11.15833, 8.32412, 8.13032, 5.25907, 11.51754, 11.34492, 9.1841, 8.5005, 6.54437, 11.0411, 7.52582, 5.83454, 9.05327, 10.29257, 8.00553, 12.12987, 11.37369, 11.30963, 6.63163, 7.56874, 6.013, 6.54857, 9.62355, 7.67932, 5.28902, 12.31826, 10.24076, 9.14104, 10.51018, 8.85253, 5.2829, 8.89213, 5.44536, 9.08214, 12.1337, 9.47298, 10.37937, 9.47704, 5.90725, 10.32933, 11.26574, 7.33536, 11.17149, 12.09956, 9.98977, 6.729, 9.03759, 5.73565, 6.66781, 10.00394, 6.46568, 5.96334, 12.66856, 9.55452, 7.9091, 12.23037, 8.09442, 10.39316, 10.88181, 6.23653, 10.41382, 11.71449, 8.81975, 5.97267, 9.64528, 5.3601, 7.91393, 12.08156, 7.62969, 6.73586, 12.47577, 7.39296, 9.13501, 11.03121, 5.79688, 7.96083, 11.64196, 6.23366, 9.15435, 11.26773, 6.47967, 6.73664, 12.68529, 8.08478, 7.93893]]}, "stress": {"__ndarray__": [[6], "float64", [-0.0011694029083163615, -0.002159250082099313, -0.0023647704945963972, -0.00018093510805022978, -3.9702239549743405e-05, 0.00021185554425985544]]}, "unique_id": "740d2abb23b02e1581d0efd72ef3a5b7", "user": "mse-gucc"}, "73": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [15.46532341, 0.659585669, 0.529486964, 0.659841314, 15.591968854, 0.014605063, 0.530684778, 0.014198451, 16.214679939]]}, "ctime": 20.602623307444148, "energy": -617.51173241, "forces": {"__ndarray__": [[84, 3], "float64", [-0.086806, -0.134114, -0.261573, 0.088998, 0.244802, -0.220541, -0.106287, -0.013303, 0.141873, 0.069688, -0.191877, 0.08641, 0.129845, 0.02289, -0.092276, -0.054894, 0.037067, -0.108144, 0.005464, -0.0707, 0.090734, -0.196497, 0.037357, 0.081166, 0.007725, 0.143526, -0.060973, 0.087822, 0.183834, -0.001425, 0.010019, -0.183806, -0.045164, 0.059469, -0.221965, 0.22822, 0.046769, 0.131422, -0.257922, 0.064226, 0.083296, -0.070726, 0.065229, -0.159609, 0.237207, -0.101914, 0.030364, 0.059351, -0.183694, 0.014366, -0.024496, -0.017633, -0.076019, -0.172549, -0.036945, 0.095663, 0.063428, -0.381013, -0.066983, -0.035053, -0.140896, -0.075519, 0.164916, 0.073854, 0.078981, 0.040434, 0.044062, 0.085677, 0.014382, 0.012156, 0.184153, -0.317629, 0.079719, -0.206179, -0.134318, 0.248354, -0.008718, -0.132281, -0.025787, 0.00436, 0.045007, 0.080452, -0.112265, 0.132603, 0.0007, -0.041882, 0.009339, -0.024057, 0.014904, 0.043136, 0.06093, 0.108292, 0.087862, -0.26296, -0.083262, -0.256405, 0.108312, 0.058865, 0.33433, -0.084917, 0.031254, 0.001656, -0.038764, -0.03992, -0.067811, -0.246077, 0.682743, 1.40133, 0.055327, 0.044362, 0.085421, -0.084286, 0.048327, 0.011248, 0.046195, 0.012339, -0.139271, 0.081532, -0.061322, -0.192273, 0.108167, -0.017476, 0.210884, -0.076252, 0.218722, -0.046245, 0.035281, 0.225654, 0.127264, -0.091169, -0.216485, 0.042721, 0.14531, -0.444386, -1.304067, -0.002257, -0.052827, -0.113031, 0.055501, -0.15182, -0.077313, -0.039971, -0.061606, 0.034937, 0.151753, 0.046117, 0.023864, 0.131012, -0.250352, 0.252921, -0.123551, 0.168398, -0.306077, -0.047657, -0.239245, -0.112332, 0.075644, 0.02506, 0.107346, -0.032468, -0.207921, 0.207168, 0.046002, 0.084248, 0.154829, -0.106959, -0.170672, -0.17434, 0.247667, 0.009399, 0.251666, 0.039314, -0.070771, -0.130234, 0.102362, 0.197383, -0.065495, 0.191722, 0.211621, -0.180199, 0.034945, 0.12452, 0.196331, -0.111977, -0.004348, -0.026969, -0.26429, 0.021672, 0.056526, 0.062362, 0.075172, 0.145938, -0.022372, -0.08171, -0.265046, -0.044319, 0.069672, 0.438896, 0.082878, 0.265065, -0.046962, -0.248111, -0.003774, -0.184237, 0.144314, 0.075951, -0.018735, 0.110767, 0.116028, 0.273559, -0.231461, 0.260604, 0.004407, -0.073346, -0.204768, -0.050273, -0.093713, -0.231648, -0.007635, 0.087926, 0.083506, -0.108834, 0.02737, -0.233316, -0.087934, 0.082866, 0.116273, 0.169015, 0.158015, 0.005569, -0.178109, -0.099982, 0.014496, -0.074603, 0.026443, -0.296633, -0.189962, -0.038359, -0.145132, 0.233895, -0.026036, -0.065652, -0.103385, 0.061096, -0.034684, 0.370062, 0.101373, -0.082818, 0.021495, 0.010742, 0.22151, -0.240927]]}, "free_energy": -617.75558723, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977157722406, "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", [6.11206, 11.12105, 11.26113, 3.75058, 8.58303, 9.3202, 4.5644, 9.63814, 10.99965, 5.34537, 11.70798, 7.40947, 5.93896, 12.25606, 9.40841, 3.91705, 10.08056, 7.73376, 8.0475, 12.93702, 9.32595, 5.18978, 7.81802, 12.07667, 4.23913, 9.03886, 5.82334, 8.63841, 11.90405, 11.18689, 5.78689, 10.41691, 5.04955, 4.49367, 6.45607, 10.52126, 7.13285, 7.88995, 12.98941, 4.37364, 6.9003, 6.00363, 8.95023, 12.7597, 7.34521, 6.97861, 9.23713, 3.66439, 10.80393, 11.62903, 10.99384, 5.72419, 4.6937, 10.90671, 9.10613, 9.86192, 3.79141, 11.40674, 9.69881, 11.96703, 7.06783, 7.0433, 3.61893, 11.87607, 11.57013, 9.06048, 7.69372, 4.63251, 11.85817, 6.1061, 3.68634, 8.94547, 6.42988, 10.44203, 10.43177, 4.82958, 8.73569, 9.08487, 5.42514, 9.24669, 10.45048, 5.92966, 10.84569, 7.80913, 6.53992, 11.36947, 9.1583, 4.91265, 9.62898, 7.80535, 8.08183, 11.85723, 9.12221, 6.91766, 10.4975, 6.7527, 7.83026, 10.09015, 10.76944, 5.87592, 7.91172, 11.232, 5.15711, 8.87267, 6.39886, 5.34245, 7.3484, 8.92699, 8.7734, 11.17392, 10.36745, 6.3126, 9.65955, 5.6714, 5.53906, 6.71963, 10.26771, 7.28018, 7.8794, 11.87972, 5.31396, 7.32956, 6.41671, 8.20313, 9.02022, 11.50807, 8.19379, 10.91464, 6.70841, 8.86113, 11.73529, 7.78529, 5.46479, 6.69286, 7.78606, 7.30599, 8.94253, 4.66958, 10.31692, 10.83942, 10.4044, 6.34873, 5.37367, 10.31164, 9.55485, 8.6002, 11.56229, 10.22176, 11.07074, 7.80225, 9.16735, 10.30738, 5.88785, 8.18472, 6.71389, 11.55338, 6.48959, 6.6976, 5.69889, 6.19834, 5.48604, 7.68143, 8.83505, 9.38602, 4.75474, 10.71654, 9.45672, 11.12495, 7.33928, 7.35385, 4.6523, 11.07086, 10.8114, 9.01487, 7.75481, 5.37578, 11.03323, 6.61284, 4.67424, 8.89092, 9.50377, 7.17123, 11.46185, 10.39032, 10.33251, 6.61715, 6.9187, 5.58198, 6.44677, 8.81117, 6.98612, 4.90383, 11.69821, 9.41519, 8.92402, 9.64055, 8.11019, 4.93444, 8.13018, 4.49183, 8.80203, 11.50235, 8.66661, 10.0821, 8.75364, 4.88943, 9.9807, 10.5074, 6.46403, 10.73761, 11.29781, 9.23415, 6.47771, 8.24093, 5.05995, 6.36327, 9.1967, 5.82934, 5.61357, 11.89654, 8.7537, 7.68448, 11.47881, 7.24698, 10.02496, 10.10033, 5.33806, 9.95734, 10.84166, 8.11225, 5.69426, 8.844, 4.57076, 7.56706, 11.25436, 6.92427, 6.38665, 11.70324, 6.56721, 8.76938, 10.22358, 5.01189, 7.54301, 10.84506, 5.39319, 8.7221, 10.43543, 5.79366, 6.34105, 11.90855, 7.30944, 7.61829]]}, "stress": {"__ndarray__": [[6], "float64", [0.0006092586718139684, 0.0008244159744014161, 0.0010521436763683927, -0.0004192421679855784, -6.396922703117752e-05, 0.0005123904501802602]]}, "unique_id": "2905a0654f6249794dd543b64d875738", "user": "mse-gucc"}, "74": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [17.414582151, 0.085020598, 0.314516424, 0.085131913, 16.93229884, -0.005669226, 0.314989812, -0.005683134, 17.122838556]]}, "ctime": 20.602623335956494, "energy": -619.86427566, "forces": {"__ndarray__": [[84, 3], "float64", [-0.051426, -0.272897, 0.107688, 0.021048, 0.135781, -0.253694, 0.035223, -0.292291, -0.068816, 0.109544, 0.116754, 0.041009, 0.020291, 0.033981, 0.247468, 0.065448, 0.130897, -0.201482, 0.099507, -0.219864, -0.043063, -0.006842, -0.145862, -0.168149, 0.168386, 0.109115, 0.063037, 0.160347, -0.089512, -0.099705, 0.094037, -0.125845, -0.059662, 0.081406, -0.122838, 0.026062, 0.028432, -0.273765, 0.117444, 0.246029, 0.057787, -0.246714, 0.266868, 0.013817, 0.136595, -0.03163, -0.060645, -0.022377, 0.118196, -0.086361, -0.06126, 0.077614, -0.131869, -0.006523, -0.008723, -0.150596, 0.004582, 0.274011, 0.00441, -0.093071, 0.095736, -0.07844, 0.110366, 0.202456, -0.114014, -0.305013, 0.200945, -0.298804, 0.020883, 0.381567, -0.171242, 0.01884, 0.065819, 0.192836, 0.055687, -0.124584, -0.011064, 0.052989, -0.105358, -0.035417, 0.038358, -0.166305, 0.222019, -0.048533, -0.090909, -0.050985, 0.109596, -0.057465, 0.094793, 0.079406, -0.050012, 0.008297, -0.012307, -0.14214, 0.044685, 0.082962, -0.21807, 0.018651, -0.068533, 0.083341, 0.049058, -0.082753, 0.006329, 0.032133, 0.12275, -0.067406, 0.109698, 0.061696, -0.078768, -0.047775, -0.030372, -0.036711, 0.012861, 0.064708, -0.112084, 0.011653, 0.096281, -0.096886, 0.060801, 0.145003, 0.033771, 0.075763, 0.1021, -0.050734, 0.102997, 0.150922, -0.143771, 0.11256, 0.048473, -0.051101, 0.081311, -0.103906, -0.170803, 0.028733, 0.025512, -0.01678, -0.09055, 0.042225, 0.053463, 0.07989, -0.018909, -0.03492, -0.069997, 0.030513, -0.217807, -0.025037, 0.084616, -0.019461, -0.043854, -0.116411, -0.062465, 0.061847, 0.128665, -0.036822, 0.155963, -0.11551, -0.015802, -0.011715, 0.122286, -0.00653, -0.098746, 0.032052, -0.008381, -0.035697, -0.059212, -0.055504, 0.030973, -0.023824, 0.135261, 0.083599, -0.041295, -0.084283, -0.009119, 0.011349, -0.116622, 0.051742, -0.108699, -0.057061, -0.056161, -0.134629, -0.23855, 0.35621, 0.000688, -0.306343, 0.169021, -0.003235, -0.206372, 0.302287, -0.005423, 0.001373, 0.059085, -0.220459, -0.026774, 0.154287, -0.095364, -0.03487, -0.077646, -0.099661, -0.019446, -0.126955, 0.081823, 0.121448, 0.044243, 0.057397, -0.089948, 0.025756, -0.051138, -0.14375, 0.06271, -0.225964, -0.079909, -0.105502, -0.014266, 0.083775, 0.109482, 0.241099, 0.036966, -0.132559, 0.118055, -0.014561, -0.070529, -0.0196, -0.002159, 0.193581, 0.041812, 0.054568, 0.275324, 0.06919, 0.05655, -0.157634, 0.028192, -0.015811, 0.109718, -0.050068, -0.033286, -0.061986, 0.062895, 0.042379, -0.180112, 0.105197, 0.018602, -0.071546, 0.023914, 0.183963, -0.008671, 0.087777, -0.063401, -0.176908, -0.015645, 0.144645, 0.203903, -0.104914]]}, "free_energy": -619.86499516, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977159497815, "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", [6.5924, 11.68273, 11.43897, 4.26057, 9.11013, 9.62477, 5.06227, 10.20162, 11.29444, 5.9125, 12.05328, 7.65649, 6.50079, 12.6966, 9.55737, 4.46423, 10.52208, 8.0232, 8.56787, 13.38001, 9.62353, 5.63734, 8.38544, 12.43702, 4.76271, 9.46677, 6.08667, 9.18542, 12.43269, 11.51812, 6.34208, 10.81535, 5.30335, 4.95233, 6.90343, 10.91685, 7.62182, 8.53143, 13.26554, 4.86557, 7.30758, 6.3901, 9.52677, 13.1129, 7.67063, 7.56089, 9.40929, 4.00969, 11.35737, 12.01484, 11.18602, 6.31535, 5.19494, 11.30542, 9.61432, 10.36599, 4.16724, 11.61091, 10.14671, 12.48335, 6.41488, 4.27921, 9.21082, 10.67747, 8.38328, 4.06354, 8.51422, 3.57612, 9.42914, 13.19522, 9.29398, 11.11617, 6.94226, 10.91753, 10.71139, 5.34326, 9.21083, 9.38928, 5.91608, 9.75122, 10.75914, 6.5104, 11.22217, 8.0835, 7.10121, 11.79149, 9.40823, 5.45451, 10.052, 8.0853, 8.62858, 12.29259, 9.44068, 7.4895, 10.88312, 7.0293, 8.33125, 10.58319, 11.12556, 6.32054, 8.41372, 11.57421, 5.67871, 9.29352, 6.67446, 5.81448, 7.81494, 9.28203, 9.28968, 11.65206, 10.73311, 6.85905, 10.07252, 5.94647, 5.98115, 7.19853, 10.62582, 7.74107, 8.36665, 12.1786, 5.81947, 7.75447, 6.74638, 8.67974, 9.45699, 11.76157, 8.76545, 11.29372, 7.04036, 9.41919, 12.11038, 8.13064, 5.9979, 7.17124, 8.12404, 7.88907, 9.30135, 5.05562, 10.79158, 11.19004, 10.71968, 6.85341, 5.8952, 10.64731, 10.02248, 8.9974, 11.85855, 10.74488, 11.38437, 8.19876, 9.76022, 10.69367, 6.22024, 8.62954, 7.16491, 11.90476, 7.03436, 7.13199, 6.08552, 6.737, 5.96115, 8.05186, 9.41266, 9.8008, 5.09345, 11.16535, 9.85682, 11.51945, 7.98747, 7.83464, 5.41058, 11.32511, 10.90999, 9.337, 8.26074, 6.08861, 11.15856, 7.07357, 5.16105, 9.2506, 10.02074, 7.60352, 11.89255, 10.9565, 10.68656, 6.93522, 7.41776, 5.93484, 6.84003, 9.34808, 7.36157, 5.39954, 12.16877, 9.73811, 9.28741, 10.31796, 8.486, 5.09065, 8.59123, 4.64848, 9.22043, 12.23903, 9.06108, 10.63713, 9.24543, 5.36406, 10.38916, 11.02567, 6.87034, 11.18258, 11.81984, 9.55411, 6.86361, 8.75181, 5.42532, 6.78616, 9.73168, 6.20772, 6.03492, 12.41988, 9.07906, 8.10618, 12.01435, 7.56114, 10.47941, 10.57476, 5.72168, 10.38462, 11.46941, 8.46298, 6.0718, 9.35773, 4.91271, 7.93718, 11.82695, 7.26102, 6.79749, 12.19793, 6.89264, 9.20778, 10.73183, 5.37133, 7.94559, 11.35266, 5.72891, 9.15669, 10.99446, 6.12705, 6.75039, 12.45522, 7.6253, 8.03744]]}, "stress": {"__ndarray__": [[6], "float64", [-0.00012747034087791378, 8.150786767490948e-05, 8.991518046747421e-05, 5.007562771696138e-05, 0.00023567314308422594, 9.118844832915441e-05]]}, "unique_id": "80f8eb3d3e7e7ea2464578b6e8643575", "user": "mse-gucc"}, "75": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [16.061263379, 0.245411748, 0.116585204, 0.24792076, 15.384079905, 0.568317111, 0.114775784, 0.568684834, 14.757906037]]}, "ctime": 20.60262336586876, "energy": -619.12426469, "forces": {"__ndarray__": [[84, 3], "float64", [-0.039447, -0.166389, -0.025842, 0.017199, 0.08141, -0.139651, -0.04573, -0.10346, 0.015282, 0.07409, 0.012268, 0.128132, 0.097372, -0.105615, 0.05005, 0.191478, -0.028235, -0.098942, 0.000883, -0.098928, 0.000177, -0.094952, -0.124868, -0.008273, 0.010934, 0.113669, 0.012455, 0.113811, 0.023634, -0.023063, 0.109527, -0.049802, 0.014262, -0.017742, -0.075949, -0.117258, -0.126077, -0.070072, 0.003076, 0.151461, 0.140835, -0.080723, 0.114095, 0.001983, 0.129157, -0.195844, -0.089311, 0.018589, -0.028721, 0.204261, -0.067624, 0.069544, 0.218522, 0.127676, -0.02367, 0.009592, 0.000708, -0.010123, -0.001151, -0.138019, 0.099031, 0.048703, 0.024693, -0.027709, 0.017654, 0.054959, -0.307295, -0.079459, -0.274882, 0.070603, 0.061683, 0.061052, -0.129465, -0.115993, -0.060622, 0.19156, 0.04275, -0.033228, -0.015305, -0.031542, 0.096913, 0.084206, 0.009722, 0.140174, -0.106269, -0.003013, -0.010533, -0.247755, -0.022769, 0.146013, 0.129786, 0.055947, -0.049542, -0.389169, 0.200279, 0.093932, 0.299857, -0.664825, 0.588854, -0.159349, 0.033706, -0.091001, -0.027944, -0.112217, 0.008894, 0.042956, -0.272547, -0.53466, 0.138874, 0.078608, 0.092431, -0.025672, -0.168601, -0.159632, -0.026713, -0.072754, 0.158597, 0.022287, -0.184247, -0.108798, 0.254901, 0.147005, 0.11668, -0.202627, 0.708439, -0.327925, 0.320599, 0.01498, -0.19436, 0.042586, -0.002907, 0.109344, 0.08012, 0.065088, 0.366204, 0.146038, 0.093458, -0.031888, 0.186698, 0.069194, 0.007928, 0.06813, 0.025825, -0.339221, 0.159485, -0.053466, -0.1787, 0.079514, 0.075409, -0.138078, 0.249148, 0.736996, 0.828084, -0.161866, -0.104981, 0.044793, 0.023122, 0.251615, -0.274949, -0.038149, 0.231976, -0.290029, -0.475734, -0.738136, -0.602515, -0.192797, -0.180025, 0.356833, -0.047568, -0.076974, 0.016508, -0.083392, -0.080732, -0.166673, -0.06397, 0.015205, -0.059289, 0.104926, -0.018841, 0.028381, -0.044971, 0.244113, 0.02316, -0.384578, 0.171257, -0.272974, 0.036968, -0.281124, 0.336222, -0.081199, -0.026345, 0.280035, -0.010603, -0.167968, -0.014109, 0.580344, 0.207423, 0.213199, -0.037059, -0.055395, -0.146006, 0.003631, -0.086274, 0.024101, 0.103649, 0.432028, -0.235759, 0.128176, -0.133598, 0.074701, 0.253946, -0.310174, 0.183704, -0.077074, 0.025471, 0.109422, 0.040272, 0.030746, 0.243028, -0.322445, -0.050871, -0.224127, 0.108387, 0.0852, 0.122509, 0.091867, 0.074669, 0.034182, -0.325453, -0.056671, -0.331897, 0.063607, -0.156655, 0.110977, -0.08593, -0.092172, 0.090947, -0.075412, 0.20249, -0.018385, -0.04723, -0.062788, -0.102655, -0.081237, 0.042715, 0.211538, -0.124442, 0.001767, 0.148074, -0.146983, 0.069548, -0.074802]]}, "free_energy": -619.1257349, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977161207615, "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", [5.84017, 11.37836, 10.35593, 3.49881, 8.84906, 8.56834, 4.34878, 9.85769, 10.24981, 5.22547, 11.6757, 6.51148, 5.8298, 12.37971, 8.44929, 3.77382, 10.12934, 6.8868, 7.93085, 12.98313, 8.46367, 4.92022, 8.1349, 11.41448, 4.13911, 8.99439, 5.04224, 8.54872, 12.07608, 10.35765, 5.73443, 10.21678, 4.20263, 4.27628, 6.54468, 10.07793, 6.89384, 8.14127, 12.31267, 4.24065, 6.83932, 5.29477, 8.96691, 12.65206, 6.57698, 7.20866, 9.10221, 3.03405, 10.61448, 11.39781, 10.40589, 5.45989, 4.7102, 10.09611, 6.81072, 6.84289, 3.08555, 11.6803, 11.66872, 8.41421, 7.26579, 4.88322, 11.4934, 9.03287, 6.31698, 3.03405, 12.94818, 9.75681, 8.67442, 8.63623, 3.62162, 10.13174, 6.21238, 10.61798, 9.63716, 4.58662, 8.86255, 8.36353, 5.20017, 9.42679, 9.70796, 5.80347, 10.8531, 6.97968, 6.39937, 11.44825, 8.30339, 4.76382, 9.66091, 7.01807, 7.94448, 11.89321, 8.31416, 6.81752, 10.44837, 5.96831, 7.58553, 10.27171, 10.07333, 5.61788, 8.12155, 10.56968, 5.02667, 8.8311, 5.66632, 5.00441, 7.43213, 8.32097, 8.59077, 11.27085, 9.60409, 6.22804, 9.547, 4.93145, 5.25817, 6.86188, 9.68888, 7.01678, 8.06934, 11.21292, 5.14187, 7.28507, 5.77158, 7.92733, 9.18005, 10.79766, 8.09111, 10.83881, 5.97802, 8.77486, 11.65748, 7.03086, 5.20561, 6.74145, 7.17907, 7.30757, 8.7402, 4.06985, 10.1185, 10.76952, 9.65258, 6.13495, 5.50336, 9.72721, 9.28283, 8.69726, 10.7898, 10.12095, 10.91892, 7.14269, 9.08452, 10.09023, 5.23588, 7.91048, 6.84683, 10.94433, 6.38798, 6.62944, 5.15836, 6.06623, 5.57376, 7.19673, 8.74443, 9.03004, 4.47831, 10.27771, 9.35067, 10.11579, 7.23868, 7.1666, 4.04825, 10.99627, 10.80784, 8.3428, 7.46824, 5.47065, 10.58206, 6.60755, 5.07946, 8.34835, 9.21497, 7.24777, 10.82771, 10.30568, 10.12678, 6.03571, 6.8028, 5.58735, 5.93561, 8.79013, 6.6457, 4.05976, 11.92496, 9.45136, 8.35489, 9.58229, 7.87991, 4.44262, 7.94933, 4.58336, 8.31737, 11.28192, 8.6048, 9.43757, 8.56952, 4.6343, 9.70137, 10.22845, 6.49327, 10.16011, 11.19358, 9.01202, 5.96672, 8.12826, 5.03399, 5.88922, 9.12008, 5.58048, 5.08605, 11.91337, 8.59632, 7.0868, 11.26467, 7.218, 9.43637, 9.93401, 5.29616, 9.53027, 10.77472, 7.8607, 5.16984, 8.69222, 4.56418, 7.14495, 11.2371, 6.67424, 5.86003, 11.61407, 6.41616, 8.27828, 10.11664, 4.86048, 7.09949, 10.72682, 5.27736, 8.29393, 10.36502, 5.55675, 5.8595, 11.86921, 7.12389, 7.08096]]}, "stress": {"__ndarray__": [[6], "float64", [0.0015372150411046615, 0.0010813913881322816, 0.000844682154533159, 2.6663726985773283e-05, -4.635568827793496e-05, -0.00017381978764672285]]}, "unique_id": "de036fca31f158c686fc0ddbe42ef5ea", "user": "mse-gucc"}, "76": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [18.240988335, 0.33502652, -0.292685805, 0.334995386, 18.45058627, -0.265758655, -0.292672377, -0.265354224, 18.309836743]]}, "ctime": 20.602623394338774, "energy": -619.86452031, "forces": {"__ndarray__": [[84, 3], "float64", [-0.088994, 0.080472, 0.154206, -0.200941, -0.009052, -0.049871, 0.023421, -0.010076, -0.018484, -0.185148, 0.092507, -0.049695, 0.038342, -0.078866, 0.083655, 0.12033, -0.057141, 0.054467, -0.023034, -0.033591, -0.008396, -0.014981, -0.024162, -0.10753, 0.035984, 0.042131, -0.041421, 0.104763, -0.079149, -0.053401, 0.019353, -0.051071, -0.083931, 0.217172, -0.046695, -0.058035, 0.08207, -0.100516, -0.141188, -0.153475, 0.043456, -0.134377, 0.11135, 0.035866, 0.008131, 0.091468, 0.076983, 0.11518, 0.125265, -0.122588, -0.007839, 0.060332, 0.003285, -0.092684, 0.023411, 0.003423, -0.113137, 0.106267, 0.0428, 0.121967, -0.099406, -0.052705, 0.018606, 0.02024, 0.074953, 0.067649, 0.010543, 0.053397, -0.118358, -0.136916, -0.130412, -0.027558, 0.063726, 0.100787, 0.28312, -0.268949, 0.009912, 0.202494, 0.182663, 0.093797, -0.039859, 0.092237, 0.067018, -0.285135, 0.037833, 0.08358, -0.060432, 0.170239, 0.20111, -0.264681, 0.13862, -0.061731, 0.200355, -1.136299, -0.572373, -0.066473, -0.088431, 0.227634, -0.141087, -0.017873, -0.314867, 0.059854, -0.01818, -0.031451, -0.005282, 0.208273, -0.330991, -0.184543, -0.021882, -0.066453, -0.092832, 0.184137, -0.201444, -0.035974, -0.365556, 0.382771, 0.174191, -0.16014, 0.27847, 0.130054, -0.048188, -0.104462, 0.106546, 0.055799, -0.162977, 0.262302, 1.129302, 0.381816, -0.03065, -0.201836, -0.041722, 0.071867, -0.097698, -0.023614, 0.10966, -0.437794, 0.431275, -0.112231, -0.126871, 0.162269, 0.226041, 0.100613, -0.240657, -0.038047, -0.055249, -0.08796, 0.153633, -0.226074, 0.336567, 0.143609, -0.127694, -0.069496, -0.049836, -0.056014, -0.103444, 0.147075, -0.108028, 0.182052, -0.317734, 0.11069, 0.006219, 0.185997, 0.461773, -0.010587, 0.219332, 0.020597, 0.110558, -0.068877, -0.116418, -0.39415, 0.168459, 0.153527, -0.137252, -0.190632, -0.0885, 0.082797, 0.052608, -0.185944, -0.010862, -0.044039, -0.072643, 0.129061, -0.176459, 0.051814, 0.0476, 0.00453, 0.241154, 0.158282, -0.133507, 0.116344, 0.068017, -0.005511, 0.107568, -0.21454, -0.177717, -0.037975, 0.003118, -0.135622, 0.104979, -0.045329, 0.213704, 0.159422, 0.098036, -0.00506, 0.06592, -0.178172, -0.099706, -0.052076, -0.102972, -0.023271, -0.243336, -0.181024, 0.140442, -0.042786, -0.022794, 0.172683, -0.005213, -0.095945, 0.053381, -0.175404, 0.154006, -0.140365, 0.142149, -0.243402, 0.031554, 0.132726, 0.067168, -0.023842, 0.14459, 0.401418, 0.048529, 0.026167, 0.073044, -0.362089, -0.261058, -0.366006, -0.060465, -0.166092, -0.212971, 0.147849, -0.03495, 0.042788, 0.398841, 0.065223, 0.163711, -0.304291, 0.265552, 0.252195, 0.142289, 0.024096, 0.079322, -0.092703]]}, "free_energy": -619.8647916, "key_value_pairs": {"perms_num": 1}, "mtime": 25.59097716291849, "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", [6.82851, 12.41879, 11.55199, 4.49308, 9.90522, 9.68229, 5.24727, 10.97212, 11.38438, 6.2392, 12.82657, 7.71106, 6.73318, 13.49045, 9.67327, 4.71891, 11.30456, 8.05978, 8.83513, 14.13566, 9.68839, 5.80723, 9.19497, 12.54996, 5.08077, 10.1971, 6.20717, 9.55322, 13.16528, 11.54512, 6.78064, 11.35629, 5.34829, 5.28397, 7.57957, 11.12283, 7.71651, 9.53962, 13.49471, 5.04633, 8.05901, 6.62949, 9.64462, 13.91375, 7.68198, 10.42312, 10.40648, 13.36488, 11.79098, 13.41003, 8.08584, 10.02631, 12.36928, 5.31811, 8.6238, 7.46683, 13.52602, 6.51218, 7.23451, 5.14296, 5.81985, 5.81262, 8.22643, 10.77191, 8.15383, 13.50481, 12.1262, 12.24697, 6.18846, 7.07723, 5.43273, 6.3685, 7.15308, 11.69215, 10.78965, 5.57583, 9.99467, 9.49698, 6.11548, 10.54251, 10.86557, 6.75982, 11.98522, 8.19574, 7.31789, 12.57317, 9.50573, 5.69832, 10.8186, 8.20042, 8.86101, 13.05615, 9.48605, 7.79231, 11.5984, 7.19561, 8.53313, 11.33153, 11.20346, 6.53401, 9.25043, 11.72626, 5.96093, 9.99935, 6.83232, 6.0479, 8.59727, 9.41716, 9.50754, 12.38947, 10.75158, 7.17663, 10.7031, 6.14927, 6.25483, 8.01643, 10.79105, 7.93083, 9.24551, 12.44322, 6.03987, 8.43609, 6.92026, 8.87357, 10.26969, 11.92023, 9.0425, 11.99279, 7.16571, 9.67372, 12.91262, 8.14909, 6.25344, 7.91134, 8.2938, 8.26568, 9.81169, 5.6331, 10.82198, 11.71052, 10.56166, 7.3187, 6.99292, 10.69203, 10.28699, 9.97828, 12.35786, 11.20667, 12.47653, 8.15637, 10.03585, 11.58586, 6.0971, 8.80672, 7.92891, 12.53813, 7.05891, 7.60072, 6.03437, 6.70551, 6.46913, 8.26657, 9.60658, 10.26128, 5.55439, 11.20327, 10.59377, 11.363, 8.22381, 8.42275, 5.60206, 11.56919, 11.73039, 9.38715, 8.48822, 6.96356, 11.45567, 7.50636, 6.22935, 9.50459, 10.34541, 8.39999, 12.52322, 11.4507, 11.64382, 6.80836, 7.46744, 6.30902, 6.89668, 9.57397, 7.94885, 5.56758, 12.42638, 10.58167, 9.40594, 10.44807, 9.121, 5.54949, 8.82517, 5.73729, 9.49693, 12.1804, 9.86861, 10.65621, 9.45637, 6.20201, 10.73321, 11.19381, 7.7585, 11.46101, 12.0792, 10.28624, 6.99567, 8.95345, 6.11738, 7.06709, 9.9287, 6.83115, 6.32176, 12.64469, 9.8536, 8.23077, 12.13413, 8.4644, 10.68068, 10.78474, 6.61855, 10.71582, 11.64242, 9.12807, 6.29703, 9.54874, 5.7215, 8.29099, 12.04232, 7.93348, 7.04824, 12.41737, 7.7054, 9.45126, 10.9702, 6.11182, 8.27976, 11.56685, 6.54303, 9.47003, 11.20798, 6.80774, 7.04968, 12.6609, 8.37945, 8.26234]]}, "stress": {"__ndarray__": [[6], "float64", [-0.00015931452043817015, 8.301207137424734e-05, -0.00013728199322380225, 7.290706809944234e-05, -5.593016327703987e-05, -0.0001758045875487537]]}, "unique_id": "48231da1761b9806d024383c5bd738f1", "user": "mse-gucc"}, "77": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [19.34794508, 0.164688407, -0.067142679, 0.164402384, 19.112294683, -0.007979565, -0.067042223, -0.008043411, 19.143524632]]}, "ctime": 20.60262342342117, "energy": -617.17601278, "forces": {"__ndarray__": [[84, 3], "float64", [0.044803, -0.041828, -0.043635, 0.100622, 0.028836, -0.02479, -0.073649, 0.054084, 0.02681, -0.035035, 0.038719, 0.003719, -0.034381, 0.022868, -0.02434, -0.074285, 0.07007, 0.00465, -0.002896, 0.070446, -0.018853, 0.06085, 0.023921, -0.037318, -0.043983, 0.019588, -0.024223, -0.009501, 0.022207, -0.016222, -0.023914, 0.029451, -0.027995, 0.012946, 0.034489, 0.00014, 0.0232, 0.059412, 0.031243, -0.025088, 0.024563, 0.00296, -0.028465, 0.078225, -0.049386, -0.010249, -0.019135, 0.022087, -0.001886, 0.002451, -0.021868, -0.03114, 0.001571, -0.075806, 0.030209, 0.014364, 0.080766, 0.064475, 0.054838, 0.005401, -0.003498, 0.02121, 0.009696, 0.035226, -0.047233, 0.055117, -0.033676, -0.065237, 0.075566, 0.050722, 0.03811, -0.049221, 0.136399, 0.05823, 0.080054, -0.081245, -0.135441, 0.112203, -0.020707, -0.077703, -0.020114, 0.054576, 0.106171, -0.010361, -0.075854, -0.08738, -0.024784, -0.004161, -0.143839, -0.044437, 0.060441, -0.042939, -0.012743, 0.04802, 0.023813, 0.086424, -0.163932, 0.115562, -0.012273, -0.001836, 0.029044, 0.011102, 0.01272, -0.011473, 0.035972, -0.003645, 0.081984, -0.053193, 0.015185, -0.136328, 0.078031, -0.035094, -0.05904, -0.019236, 0.03107, -0.017007, 0.020528, -0.123465, -0.142586, -0.084152, 0.061216, 0.013965, 0.043697, 0.046941, -0.110772, 0.046368, -0.213316, 0.05374, -0.034526, 0.123692, -0.00327, 0.164388, -0.105123, 0.089509, -0.054952, 0.02085, -0.102438, -0.011005, 0.002329, 0.107699, -0.130245, 0.074566, 0.011619, 0.107852, -0.037327, -0.060734, 0.019748, -0.023795, -0.009837, -0.009078, 0.277731, -0.067482, -0.016679, 0.043073, 0.03711, 0.045242, 0.008247, -0.003807, 0.072223, 0.172596, -0.099613, 0.062176, -0.112116, 0.006955, -0.021898, -0.099159, 0.021185, 0.069069, 0.042313, 0.042104, -0.114653, -0.073806, -0.102906, 0.057949, -0.011081, 0.015479, -0.132727, -0.040453, 0.024298, 0.031456, -0.078069, 0.104094, -0.031647, 0.034731, 0.040272, -0.132292, -0.013788, -0.07344, 0.042794, 0.018439, 0.065975, -0.063695, 0.033621, 0.043234, -0.071276, -0.072256, 0.023847, 0.014693, 0.014633, 0.010097, 0.052598, 0.025808, 0.073019, 0.012236, -0.179591, -0.05574, -0.03671, 0.000919, -0.064104, 0.001756, -0.06792, 0.060995, -0.03658, -0.07823, -0.043608, 0.131228, -0.00469, -0.05166, -0.097454, 0.091715, -0.05741, 0.023509, -0.012978, -0.021547, 0.086165, 0.14389, 0.082493, 0.117183, 0.058189, -0.031694, -0.023503, -0.165618, -0.112532, -0.08248, -0.078546, 0.023868, -0.136383, 0.098913, -0.013906, 0.007189, -0.035415, -0.061032, -0.082094, 0.095302, -0.005277, 0.047523, 0.109485, 0.085114, -0.01682, 0.064197, 0.019079, 0.032135]]}, "free_energy": -617.3436291, "key_value_pairs": {"perms_num": 1}, "mtime": 25.5909771657297, "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", [7.2552, 12.83223, 12.2471, 4.96931, 10.33634, 10.32909, 5.76783, 11.3173, 12.07658, 6.69337, 13.25819, 8.41837, 7.27103, 13.90098, 10.37495, 5.24593, 11.67965, 8.69353, 9.35499, 14.52336, 10.42371, 6.30608, 9.5228, 13.18047, 5.64378, 10.62166, 6.83569, 10.13985, 13.54179, 12.2269, 7.34207, 11.71967, 5.97743, 5.8695, 7.89856, 11.76409, 8.21142, 9.87129, 14.1613, 5.58071, 8.48369, 7.2437, 10.16785, 14.33445, 8.41504, 12.30141, 13.88238, 8.65889, 9.22235, 7.92968, 14.26987, 6.98038, 7.55057, 5.83527, 8.52936, 8.67449, 4.83374, 13.10395, 13.09292, 10.50806, 8.6591, 6.26508, 13.0047, 11.31388, 8.69186, 14.14801, 12.53673, 12.67408, 6.79901, 7.57357, 5.83998, 7.13813, 7.64761, 12.10835, 11.49931, 6.06865, 10.39127, 10.15973, 6.63688, 10.92141, 11.54027, 7.26121, 12.41223, 8.85558, 7.84121, 12.98162, 10.1927, 6.22786, 11.2201, 8.84813, 9.38535, 13.45188, 10.19526, 8.28251, 12.02942, 7.85582, 9.02822, 11.75813, 11.91584, 7.0598, 9.60411, 12.38302, 6.50581, 10.40125, 7.47635, 6.55462, 8.99349, 10.07288, 10.03397, 12.76018, 11.43236, 7.73759, 11.09879, 6.8195, 6.8132, 8.39762, 11.42263, 8.44678, 9.60796, 13.1173, 6.58127, 8.83907, 7.543, 9.38726, 10.64822, 12.60516, 9.58757, 12.40205, 7.8757, 10.20122, 13.33013, 8.86424, 6.81445, 8.31821, 8.9247, 8.82203, 10.24202, 6.27027, 11.36309, 12.10949, 11.26758, 7.86276, 7.34631, 11.32918, 10.73829, 10.25872, 12.74642, 11.75869, 12.94561, 8.83916, 10.54416, 11.80722, 7.03302, 9.35145, 8.29009, 13.24125, 7.58773, 7.98487, 6.63559, 7.50382, 7.0905, 8.91646, 10.14536, 10.65854, 6.32697, 11.68159, 10.95883, 11.97368, 8.72936, 8.77531, 5.9236, 12.35604, 12.35681, 10.15714, 8.97147, 7.08368, 12.32419, 8.10457, 6.69665, 10.1272, 10.86694, 8.80023, 13.14316, 11.95728, 12.06144, 7.5226, 8.04991, 6.75505, 7.54483, 10.1793, 8.35086, 6.18367, 13.02743, 10.98106, 10.09855, 11.01049, 9.4942, 6.24229, 9.45208, 6.15556, 10.1507, 12.73803, 10.25325, 11.27335, 10.04554, 6.53156, 11.37988, 11.74788, 8.13837, 12.10877, 12.61804, 10.70869, 7.69447, 9.54247, 6.536, 7.69861, 10.52724, 7.23447, 6.95183, 13.21845, 10.27329, 8.90522, 12.7216, 8.84498, 11.33601, 11.36762, 6.9813, 11.36839, 12.22028, 9.54198, 6.96498, 10.15351, 6.12317, 8.92872, 12.61234, 8.35758, 7.70981, 12.98076, 8.11174, 10.11373, 11.54432, 6.52645, 8.93204, 12.13081, 6.95514, 10.12137, 11.78073, 7.23368, 7.70612, 13.21945, 8.80784, 8.92798]]}, "stress": {"__ndarray__": [[6], "float64", [5.8757566911064994e-05, 5.217901629238403e-05, -1.0179901384315596e-05, -1.224584090498295e-05, 3.080184753623388e-05, 1.64775840923318e-05]]}, "unique_id": "dd8633f374073fc7611fe85e84f98eca", "user": "mse-gucc"}, "78": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [15.994664407, -0.046717459, -0.298230393, -0.047361724, 16.610537581, 0.063331577, -0.298409999, 0.063386984, 15.886369459]]}, "ctime": 20.6026234521005, "energy": -619.73524991, "forces": {"__ndarray__": [[84, 3], "float64", [0.069622, -0.309169, -0.464447, 0.476094, 0.192634, -0.071259, -0.081353, -0.073583, 0.044213, 0.108594, -0.102274, 0.465163, 0.274964, -0.067126, -0.031229, 0.17164, -0.0802, -0.023811, 0.02886, -0.203334, 0.068149, 0.096674, -0.024694, -0.063166, -0.133683, 0.080771, -0.019905, 0.046095, -0.060403, -0.273458, -0.074869, -0.073584, -0.021629, 0.271987, 0.104782, 0.016143, -0.029035, -0.312471, -0.307765, 0.317891, 0.096109, -0.156955, -0.010235, 0.087596, 0.217524, -0.190331, 0.02135, -0.09998, 0.165809, 0.074406, 0.097274, 0.054719, -0.24173, 0.116021, 0.117726, -0.235388, 0.098026, -0.065713, -0.190052, -0.266995, 0.020262, 0.076287, -0.005291, -0.017494, -0.045231, 0.282257, -0.072146, 0.123354, -0.24684, 0.030706, 0.438445, 0.032402, -0.072244, -0.085113, -0.129237, -0.220839, -0.320445, -0.16963, -0.075527, -0.215779, 0.049946, -0.266044, 0.173197, 0.243914, 0.056303, -0.014613, 0.378823, -0.04888, -0.015418, -0.08139, -0.076429, 0.144928, 0.053715, 0.055469, -0.162432, 0.25616, -0.35127, 0.022281, 0.002499, -0.111538, 0.03346, 0.019404, 0.146069, 0.088506, -0.127666, -0.11706, 0.692553, 0.079924, -0.020196, 0.384533, -0.18025, -0.364811, -0.284415, 0.032265, 0.05692, 0.195431, 0.041879, -0.23571, -0.307448, 0.2899, -0.210863, 0.322668, -0.20178, -0.553905, 0.549957, -0.030153, -0.478177, 0.217068, 0.030706, 0.347339, 0.136725, 0.299518, 0.07022, 0.361688, 0.227605, -0.19215, -0.035021, -0.066731, 0.206504, 0.270653, 0.181271, -0.138116, 0.022848, 0.152127, -0.211739, -0.024987, 0.486314, 0.112876, -0.246768, 0.011053, -0.105892, 0.246735, -0.388513, -0.174911, -0.176062, 0.006865, 0.079742, 0.068712, -0.444799, -0.698226, -0.10083, 0.296553, -0.07489, -0.329536, -0.085156, 0.133104, 0.199357, -0.224056, 0.139108, 0.145828, -0.378835, 0.2834, 0.194741, 0.105423, 0.258671, -0.073568, -0.055976, -0.099876, -0.315311, 0.010581, -0.144755, -0.042019, 0.256396, 0.014724, -0.078027, -0.23935, -0.204267, 0.102579, 0.054237, -0.065367, 0.529489, 0.123662, 0.182357, 0.060352, -0.083815, -0.066433, 0.323795, -0.19095, 0.258727, 0.294814, -0.170308, 0.019365, 0.151409, 0.064848, -0.124134, -0.227309, 0.010485, -0.153636, -0.377375, 0.109436, 0.283455, -0.025985, 0.422032, -0.148977, -0.011805, -0.30418, -0.236099, -0.109765, 0.124886, -0.315201, -0.127656, 0.405184, 0.005085, -0.172684, 0.380322, -0.043509, 0.094065, -0.41489, 0.503787, 0.167006, -0.464834, -0.208816, -0.611257, 0.036184, 0.212179, -0.226165, -0.328903, 0.630819, 0.234018, 0.117127, 0.655922, -0.414269, 0.415007, 0.197441, 0.142031, 0.069504, 0.137837, -0.679949, 0.133978, -0.013722, -0.03591, -0.602773]]}, "free_energy": -619.73528153, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977168771083, "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", [5.50352, 11.60902, 10.53606, 3.09964, 9.12082, 8.60078, 3.95215, 10.13229, 10.33071, 4.92881, 11.97743, 6.56295, 5.48047, 12.6451, 8.59066, 3.44037, 10.4553, 6.94791, 7.64221, 13.21262, 8.68806, 4.41366, 8.31192, 11.44778, 3.87521, 9.37816, 5.0781, 8.43054, 12.1314, 10.49322, 5.63146, 10.36532, 4.22768, 3.96203, 6.63309, 10.06866, 6.37307, 8.65049, 12.44159, 3.66412, 7.24602, 5.52577, 8.48977, 12.97538, 6.62983, 10.66514, 12.33393, 6.84417, 7.43598, 6.65651, 12.5293, 5.12827, 6.18469, 4.19676, 6.48137, 7.51031, 3.1187, 11.23169, 11.78328, 8.92042, 6.52242, 5.01743, 11.40314, 8.59157, 6.50344, 3.11947, 12.55896, 9.86552, 8.77249, 8.17818, 3.83781, 10.27059, 5.85245, 10.8657, 9.76634, 4.21116, 9.14878, 8.43899, 4.8051, 9.69136, 9.8026, 5.48274, 11.14889, 7.07385, 6.05929, 11.72045, 8.42011, 4.41591, 9.96487, 7.10505, 7.6393, 12.13485, 8.4516, 6.52038, 10.74119, 6.1039, 7.21818, 10.4367, 10.17318, 5.17946, 8.35431, 10.65789, 4.69613, 9.12701, 5.75531, 4.62959, 7.702, 8.35282, 8.27074, 11.37386, 9.68057, 5.9831, 9.77138, 5.10204, 4.90867, 7.11977, 9.71487, 6.5599, 8.32842, 11.38979, 4.68615, 7.56153, 5.82943, 7.5241, 9.31734, 10.84749, 7.81979, 11.06935, 6.15869, 8.46194, 11.99219, 7.12915, 4.86221, 7.03591, 7.21064, 7.04772, 8.85861, 4.61396, 9.55516, 10.64389, 9.48068, 5.96945, 6.06619, 9.62152, 8.84927, 8.81388, 10.90042, 10.01336, 11.49695, 7.14333, 8.80086, 10.33545, 5.44231, 7.45025, 6.97566, 11.47868, 5.72452, 6.69545, 4.9679, 5.69087, 5.87466, 7.19056, 8.36526, 9.20829, 4.68712, 9.84021, 9.49602, 10.16564, 6.8436, 7.4452, 4.16686, 10.61513, 10.9627, 8.48362, 6.97822, 5.71162, 10.67318, 6.24394, 5.4529, 8.43264, 8.83543, 7.45558, 11.08006, 10.01733, 10.42615, 6.06769, 6.30312, 5.72538, 5.97381, 8.3477, 6.83463, 4.15164, 11.52234, 9.6255, 8.46061, 9.19453, 8.05361, 4.54877, 7.50266, 4.79219, 8.45361, 10.90235, 8.77262, 9.55534, 8.10347, 4.87418, 9.85744, 9.80593, 6.71411, 10.365, 10.79108, 9.23668, 6.05198, 7.63716, 5.25603, 6.00473, 8.63848, 5.81101, 5.21274, 11.48081, 8.80364, 7.18534, 10.84836, 7.40928, 9.59819, 9.46405, 5.5272, 9.722, 10.3334, 8.0601, 5.30247, 8.20434, 4.8048, 7.27401, 10.74353, 6.89926, 6.03823, 11.09544, 6.62323, 8.41769, 9.59227, 5.13137, 7.2398, 10.19867, 5.51031, 8.44809, 9.84938, 5.82904, 6.02103, 11.37305, 7.33868, 7.2443]]}, "stress": {"__ndarray__": [[6], "float64", [-0.001037526061995574, -0.0002937254194640661, -0.00035745746914846014, -5.815214052585432e-05, 0.0002866600311335663, 0.0004572217510165781]]}, "unique_id": "662d37e8f4e711c09990cbd3689d6f93", "user": "mse-gucc"}, "79": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [17.877087494, 0.469490318, -0.0710698, 0.468885654, 18.154785008, 0.184480462, -0.070856622, 0.184648329, 17.395084313]]}, "ctime": 20.602623480819897, "energy": -621.05667197, "forces": {"__ndarray__": [[84, 3], "float64", [-0.066753, -0.001651, 0.052076, 0.133338, 0.036853, -0.045276, 0.005591, 0.130274, 0.088739, -0.059717, -0.150129, -0.001179, -0.055669, 0.190607, 0.000136, -0.221215, 0.179506, -0.128443, -0.118966, 0.066189, 0.064416, -0.310233, -0.101796, 0.083994, -0.159759, 0.144427, -0.041122, 0.041076, -0.11551, 0.045231, 0.092033, -0.127299, 0.01505, 0.096113, -0.09598, -0.048472, -0.046994, 0.003539, -0.129213, -0.328362, 0.004178, -0.106795, -0.020257, -0.040007, 0.045899, 0.101351, 0.133794, 0.004574, -0.058657, -0.077232, -0.009639, 0.080932, 0.123562, 0.02458, -0.039511, 0.159567, 0.092566, -0.002935, 0.059871, -0.028218, -0.122265, -0.041724, 0.035998, -0.009703, 0.076963, 0.205601, -0.007976, 0.115484, -0.073521, -0.186712, -0.032494, -0.058195, -0.074227, 0.232783, 0.26077, -0.257938, -0.074487, 0.070958, 0.154758, -0.118712, -0.116914, -0.024235, 0.090196, -0.242442, 0.089656, -0.071173, -0.061614, 0.02366, 0.1088, -0.169708, 0.070027, -0.095178, 0.185677, -0.075976, -0.008531, 0.154354, -0.023669, 0.130755, -0.226559, 0.226944, 0.141911, 0.008011, 0.159918, 0.017993, 0.050709, 0.163856, -0.056103, -0.085159, -0.093976, 0.021377, 0.00509, 0.053244, 0.019398, 0.143554, -0.130892, -0.211351, 0.054273, -0.107013, 0.133488, 0.197521, 0.125706, 0.056165, 0.044315, 0.018409, 0.022668, 0.153167, 0.038545, 0.148762, -0.160657, -0.122897, -0.071848, -0.383136, 0.044066, -0.040082, 0.047764, -0.017585, -0.196431, -0.148995, 0.217204, -0.13954, 0.056353, -0.099227, -0.256252, -0.109865, 0.452135, 0.004996, 0.101062, -0.175337, -0.101789, 0.065131, 0.027851, -0.083209, -0.182254, 0.013325, -0.004026, -0.042024, 0.042027, 0.120307, -0.066848, -0.035464, -0.06692, 0.227792, 0.29682, 0.05249, 0.236423, 0.055542, -0.412331, 0.133004, 0.085431, 0.063833, -0.169276, 0.012583, -0.092199, 0.205103, 0.075848, -0.176828, -0.062553, -0.084774, -0.194975, -0.002193, 0.105588, 0.318694, 0.127783, 0.009946, -0.031082, -0.332333, -0.070575, -0.375273, 0.070894, -0.002877, 0.126866, -0.117229, 0.097079, -0.056915, -0.096131, -0.133427, 0.015181, -0.033938, -0.112898, 0.042344, 0.244997, 0.073357, -0.001829, 0.011363, 0.145421, -0.101677, 0.089316, -0.205749, -0.069075, -0.326055, -0.23783, 0.048229, 0.206844, 0.014617, 0.44784, 0.287244, 0.29179, -0.223984, 0.250686, -0.079603, -0.108724, 0.077511, 0.026222, -0.010554, 0.071557, 0.379455, 0.186181, -0.164951, 0.421093, -0.106217, 0.136923, 0.149572, -0.033407, -0.436578, -0.175395, 0.030053, -0.087553, -0.084492, 0.081769, -0.115669, -0.115449, 0.196439, 0.128792, -0.247766, 0.038564, -0.309416, 0.160961, 0.221235, 0.226184, -0.268134, -0.169605, -0.169861]]}, "free_energy": -621.05667198, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977171290188, "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", [6.73097, 12.65717, 11.40631, 4.39637, 10.15264, 9.54343, 5.18368, 11.15263, 11.26125, 6.16125, 13.04682, 7.59235, 6.71613, 13.68257, 9.54124, 4.69175, 11.46334, 7.90579, 8.83453, 14.3164, 9.55577, 5.76112, 9.39642, 12.41954, 5.06872, 10.35793, 6.04055, 9.57679, 13.34602, 11.38523, 6.77938, 11.49029, 5.18573, 5.28128, 7.75744, 10.99504, 7.67587, 9.713, 13.38276, 5.02126, 8.2164, 6.4715, 9.66052, 14.07158, 7.54994, 11.83133, 13.51902, 7.97857, 8.59251, 7.63933, 13.39626, 6.53448, 7.36735, 5.01197, 10.64164, 8.5951, 13.41433, 11.86553, 12.43657, 5.97483, 6.8606, 5.65601, 6.44457, 12.02924, 7.26043, 12.28876, 13.25779, 10.69632, 6.18256, 9.00389, 5.00321, 6.27225, 7.09276, 11.91051, 10.67274, 5.49536, 10.20052, 9.37124, 6.05971, 10.74818, 10.74441, 6.70797, 12.19135, 8.04436, 7.28923, 12.77017, 9.3648, 5.6654, 10.99753, 8.05153, 8.84039, 13.23934, 9.35676, 7.72925, 11.78225, 7.05232, 8.46002, 11.55652, 11.10557, 6.47989, 9.44206, 11.60261, 5.92812, 10.16036, 6.68502, 5.96328, 8.80412, 9.29407, 9.4741, 12.55615, 10.60815, 7.15957, 10.84892, 6.01471, 6.22757, 8.23962, 10.65847, 7.87096, 9.43122, 12.32853, 6.00074, 8.59798, 6.77539, 8.80483, 10.44921, 11.78246, 9.02954, 12.12652, 7.08603, 9.66671, 13.08177, 8.04411, 6.22587, 8.11748, 8.16463, 8.24331, 9.94508, 5.5379, 10.77496, 11.8692, 10.39968, 7.31761, 7.23385, 10.56702, 10.1627, 10.02732, 11.89273, 11.1999, 12.62427, 8.04276, 10.00329, 11.46564, 6.27021, 8.76449, 8.11541, 12.41843, 7.04723, 7.75343, 5.91221, 6.97745, 6.89482, 8.16969, 9.62357, 10.39357, 5.5098, 11.12641, 10.71859, 11.21215, 8.22036, 8.57445, 5.53296, 11.53438, 11.85523, 9.2601, 8.45344, 7.17835, 11.31874, 7.52092, 6.47275, 9.34343, 10.27891, 8.59976, 12.37633, 11.40716, 11.76927, 6.72058, 7.45802, 6.50706, 6.80331, 9.59617, 8.07482, 5.52144, 12.39633, 10.67198, 9.28154, 10.48356, 9.21415, 5.48098, 8.85965, 5.91047, 9.36886, 12.16514, 9.96754, 10.51954, 9.45223, 6.39252, 10.59225, 11.36119, 7.76416, 11.5742, 12.33706, 10.46999, 6.74277, 8.9641, 5.96671, 6.80324, 9.96873, 6.92832, 6.18792, 12.70562, 9.96755, 8.1317, 12.20454, 8.58583, 10.58987, 10.7922, 6.70851, 10.62889, 11.68089, 9.21124, 6.16222, 9.58704, 5.79198, 8.20742, 12.03448, 8.06802, 6.94996, 12.42251, 7.84546, 9.39048, 10.95259, 6.22216, 8.2026, 11.5536, 6.67658, 9.41087, 11.1856, 6.93109, 6.95018, 12.67101, 8.53554, 8.17713]]}, "stress": {"__ndarray__": [[6], "float64", [-7.028563426657138e-05, 0.0002741270808087927, -0.00010619927777690363, 0.0001990729335700465, -1.9429817908874584e-05, 8.064029790641168e-06]]}, "unique_id": "a0662fd2a80549fa9b50ce3d838ca7c0", "user": "mse-gucc"}, "80": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [19.879199386, -0.063150507, -0.023043411, -0.063179021, 19.827489325, 0.015450378, -0.023059701, 0.015453002, 19.772098705]]}, "ctime": 20.60262351018292, "energy": -617.0472316, "forces": {"__ndarray__": [[84, 3], "float64", [0.003874, -0.013414, -0.010423, 0.024823, -0.000341, 0.000131, -0.048944, -0.005926, 0.034002, 0.006943, -0.013493, 0.009129, -0.006798, 0.023847, 0.030515, -0.026795, 0.023094, -0.021736, 0.001549, 0.033961, -0.012895, 0.00613, 0.002604, 0.049732, -0.023566, -0.017814, -0.008061, -0.000784, -0.010263, -0.002426, -0.000303, 0.01478, 0.003181, -0.014734, 0.007582, -0.006175, 0.010224, 0.023742, 0.026762, -0.017227, -0.001833, -0.018305, -0.009877, -0.010083, 0.027989, 0.019204, 0.018372, -0.010876, 0.015687, -0.006526, 0.023896, 0.004299, -0.003631, -0.022375, -0.002591, -0.005425, -0.009098, -0.004269, 0.002244, 0.013888, 0.00251, 0.01906, -0.00904, 0.015481, -0.018418, -0.027273, 0.031712, 0.006719, 0.001312, 0.007133, -0.02552, 0.010272, 0.017702, 0.020546, -0.015286, 0.005288, -0.023835, 0.004371, -0.015815, 0.031522, 0.01814, -0.001193, 0.015783, -0.00779, -0.002764, 0.028445, -0.002573, -0.023956, -0.00505, 0.00591, 0.028497, 0.003437, 0.028192, 0.009734, 0.025024, 0.00903, -0.005817, -0.013343, 0.02022, -0.012223, -0.043109, -0.009899, 0.007087, -0.006237, -0.051851, 0.000628, -0.026232, -0.031874, -0.020474, -0.01839, 0.007759, -0.001827, 0.007326, 0.010679, -0.021719, 0.003183, -0.004431, 0.010662, -0.000952, -0.017155, 0.020797, 0.020184, 0.014131, -0.018567, 0.026204, -0.017497, 0.005055, 0.011493, -0.036562, 0.000427, -0.021145, 0.031202, -0.007881, -0.005901, 0.013168, -0.05193, 0.009806, -0.005607, -0.031813, 0.035322, -0.019049, -0.009731, 0.011286, 0.017632, 0.00893, 0.007155, 0.014774, 0.020501, 0.011373, -0.018082, 0.007341, 0.018538, -0.024612, 0.020949, -0.022597, 0.024154, -0.010514, -0.045469, -0.012373, -0.006831, -0.016557, -0.011689, 0.012999, -0.012692, -0.026272, 0.036468, -0.011512, -0.012718, -0.003573, 0.020547, 0.010463, -0.044708, -0.002305, 0.015363, -0.013626, 0.042758, 0.005339, 0.008691, -0.031347, 0.006995, 0.040958, -0.016374, 0.002889, 0.036335, -0.023082, -0.013593, 0.006942, -0.006315, -0.019388, -0.017109, 0.00483, 0.006036, 0.008091, 0.00066, 0.018969, -0.018711, 0.001818, 0.00103, -0.004921, 0.011669, 0.003154, -0.034098, 0.014412, -0.00707, 0.002728, 0.012807, 0.006986, -0.004636, -0.034768, 0.013849, 0.025888, 0.016946, 0.000143, 0.031242, -0.033568, -0.013909, -0.002977, 0.014284, -0.002918, -0.031956, -0.013711, -0.002946, -0.00471, -0.052968, 0.034894, -0.042686, -0.002554, 0.012493, 0.035212, 0.03604, 0.005983, -0.005736, -0.006872, -0.035078, -0.003406, -0.003866, -0.019345, 0.027466, 0.014723, -0.000529, -0.016372, -0.038986, 0.006725, 0.033973, -0.006243, -0.016556, 0.011603, 0.003651, -0.017551, 0.016399, 0.020892, 0.031401]]}, "free_energy": -617.0472316, "key_value_pairs": {"perms_num": 1}, "mtime": 25.59097717386263, "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", [7.44302, 12.9481, 12.73776, 5.12319, 10.48056, 10.5313, 5.81536, 11.47859, 12.37846, 6.98646, 13.60841, 8.7755, 7.41056, 14.15865, 10.88519, 5.42963, 12.05255, 8.99087, 9.68321, 14.57543, 10.53648, 6.86084, 9.72653, 13.51591, 5.99389, 10.56122, 7.28271, 9.89776, 13.56695, 12.58149, 7.51401, 12.18441, 6.74276, 6.0137, 8.46879, 11.80517, 9.16902, 11.56749, 14.54184, 9.43108, 14.23913, 7.44466, 5.31475, 8.05943, 9.02154, 8.37558, 10.63966, 5.38378, 12.0791, 13.54851, 12.11423, 7.3325, 6.85792, 12.59828, 11.42809, 10.66541, 14.59441, 11.22111, 13.09454, 6.25764, 6.76145, 6.10923, 8.86217, 10.50969, 11.35432, 5.11353, 12.85544, 11.87126, 13.42936, 7.61243, 5.50836, 10.80005, 7.75449, 12.28198, 11.91007, 6.21206, 10.64852, 10.4217, 6.70552, 11.14794, 11.82982, 7.46246, 12.73947, 9.26954, 7.93673, 13.22215, 10.66025, 6.39821, 11.58259, 9.20264, 9.4627, 13.49435, 10.51726, 8.66001, 12.30107, 8.40069, 9.14962, 11.71975, 12.25499, 7.34834, 9.92501, 12.54627, 6.80983, 10.65935, 8.01958, 6.88047, 9.2798, 10.17312, 10.09735, 12.83124, 11.77451, 8.00616, 11.39449, 7.34674, 7.07214, 8.72522, 11.59364, 8.82466, 10.15176, 12.75499, 7.19929, 9.29351, 8.52875, 9.54406, 11.17856, 13.58525, 9.66214, 13.22673, 7.80509, 9.98607, 12.89552, 9.23512, 6.37836, 8.24473, 9.2276, 8.88097, 10.61427, 6.36498, 11.60979, 12.60315, 11.79138, 7.85452, 7.42887, 11.81003, 11.0655, 10.66053, 13.55591, 11.38458, 12.47875, 9.28458, 10.77648, 12.40266, 6.98804, 9.63269, 8.9357, 12.76382, 8.19418, 8.60196, 7.714, 7.35279, 6.96492, 9.22016, 10.36365, 11.10038, 6.17248, 12.15568, 11.4417, 12.69924, 9.02151, 9.19574, 6.7937, 12.10857, 12.25981, 10.43012, 9.24343, 7.71759, 12.26357, 8.05232, 6.48781, 10.5664, 10.96428, 9.2372, 13.06654, 11.80793, 12.0389, 8.02679, 8.40959, 7.30833, 8.19948, 10.32989, 8.69177, 6.62898, 13.07464, 11.23073, 10.43449, 11.19167, 9.82937, 6.49303, 9.59252, 6.32672, 10.49023, 12.96128, 10.56882, 11.70129, 10.21284, 6.89335, 11.65207, 11.94794, 8.47353, 12.43775, 12.72498, 10.98726, 7.99778, 9.70539, 6.8022, 8.09797, 10.69311, 7.51892, 7.33906, 13.33903, 10.54684, 9.22014, 12.9879, 9.1818, 11.68743, 11.56867, 7.30878, 11.6864, 12.38111, 9.80267, 7.20675, 10.34228, 6.30943, 9.32242, 12.76336, 8.63938, 8.00453, 13.1906, 8.4357, 10.44725, 11.72313, 6.78833, 9.30034, 12.33415, 7.26562, 10.47291, 11.93753, 7.5027, 8.05661, 13.38232, 9.11018, 9.22879]]}, "stress": {"__ndarray__": [[6], "float64", [1.404339553323733e-05, 6.010573288225577e-06, -6.4662034544150555e-06, -4.550060152768895e-06, -1.4605131354566824e-05, -1.3462935184530188e-05]]}, "unique_id": "e495680f519d12a32b9f2998784779f0", "user": "mse-gucc"}, "81": { "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": 20.602623539345956, "energy": -621.19074311, "forces": {"__ndarray__": [[84, 3], "float64", [0.001626, 0.001591, -2.8e-05, 0.000754, -0.000508, 0.00156, 0.001586, 0.001462, 0.000743, 0.001998, -0.000571, -0.001576, 0.001457, 0.001031, -0.00168, 0.000105, -0.000745, 0.000426, 0.003509, 0.00051, -0.001821, 0.001319, -0.000145, 0.00021, -0.000757, -0.001274, -0.001552, 0.000292, -7.3e-05, -0.00097, -0.000666, 0.001007, 0.000628, -0.00055, 0.001999, -0.000272, -0.000403, -0.001463, 0.003328, -0.000608, -0.00086, -0.002668, 0.000638, 0.003781, 0.000398, 0.002577, -0.001823, -0.00175, 0.001007, -0.001575, 0.000376, 0.002519, 0.00025, 0.000603, 0.001742, -0.001484, 0.001194, 0.001476, -0.002098, -0.001186, -0.000758, -0.002982, -0.001808, 0.003533, -0.000918, -0.001791, 0.001874, -0.001208, 0.001162, 0.001108, 0.000841, -7.7e-05, 0.000417, 0.000215, 0.003296, -0.001235, 0.002102, -0.000399, 0.001612, 0.003971, -0.001163, -0.002509, -4e-06, 0.001124, 0.000995, 0.000812, -0.001665, -0.002577, 0.001172, 0.001277, -0.0036, -0.000821, -0.001117, 0.006674, 0.002414, 0.00083, 0.001559, 0.006652, -0.004658, 0.000346, 0.003078, 0.000618, -0.001122, 0.000731, 0.000751, -0.001078, 0.001556, 0.005252, 0.001091, 0.000229, 1.7e-05, -0.001242, -0.002049, -0.00027, 0.000559, 0.001311, -0.000469, 0.005191, -0.000696, 0.001406, 0.001738, -0.007592, -0.000188, 0.001721, -0.005033, 0.002559, -0.006951, -0.002061, 0.000403, 0.002002, -0.003583, -0.002016, -0.002139, -0.002956, -0.004749, 0.001926, 0.001155, -0.00114, 0.001348, -0.001505, -0.000229, -0.00076, -0.00099, -0.00114, 0.000198, 0.000745, -0.001171, 0.00178, 0.002506, -0.000854, -0.001675, -0.002773, -0.000937, -0.001339, -0.00065, 0.003074, -0.005119, 0.001612, -0.001365, -0.001141, 0.002059, 0.002998, 0.000184, -0.00211, 0.000764, 0.001155, 0.000203, -0.000627, -0.000951, 0.001762, 0.002205, -0.000668, 0.000193, 0.001472, -0.00217, 0.002047, -0.001485, -0.001063, -2e-06, 0.002041, -0.001545, 0.002566, 0.00437, 0.001667, -0.002066, -0.002823, 0.000803, 0.000145, -0.001479, -0.005381, -0.004698, 0.00306, -0.000473, 0.001382, -0.001933, -0.003672, 0.006808, -0.000998, -0.002651, 0.001447, 0.001927, -0.00403, -4.8e-05, -0.000934, 0.000247, 0.00368, 0.000488, 0.003422, -0.001428, -0.001462, 0.001015, -0.000141, -0.001472, -0.003144, -9.5e-05, 0.000948, -0.000353, -0.00144, 0.000868, 0.000436, -0.003449, -0.00218, 0.001047, -0.000291, -0.000191, -0.00204, -0.001448, -0.000604, 0.00327, -0.001057, 0.001659, 0.000138, -0.000995, -0.000955, -0.000707, 0.001427, -0.001404, 0.000612, 0.001348, 0.002691, -0.002852, -0.002475, 5.7e-05, -0.001973, 7.9e-05, 0.003979, -0.003399, -0.000896, -0.003082, 0.00103, 0.003202, 0.001573]]}, "free_energy": -621.19074444, "key_value_pairs": {"perms_num": 1}, "mtime": 25.59097717589002, "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", [7.54974, 13.1721, 12.69679, 5.2839, 10.66855, 10.81568, 6.08032, 11.64509, 12.55146, 6.95035, 13.584, 8.90102, 7.55393, 14.2317, 10.83258, 5.53636, 11.99553, 9.17547, 9.67972, 14.85223, 10.61365, 6.86161, 9.95144, 13.76405, 5.89849, 10.69288, 7.4082, 10.19649, 14.11351, 12.69821, 7.33433, 12.19441, 6.4892, 5.97167, 8.41637, 12.3474, 8.60167, 10.97944, 5.21927, 12.32034, 13.7021, 12.58122, 7.21974, 6.66892, 12.6358, 11.19328, 10.91227, 14.61095, 11.03146, 13.29595, 6.59583, 6.71673, 6.56276, 9.04283, 10.74679, 11.52167, 5.28902, 12.94222, 11.84227, 13.60565, 8.66975, 8.74994, 5.38561, 13.40106, 13.55681, 10.6301, 9.19146, 6.77421, 13.68696, 7.73607, 5.60244, 10.76698, 7.95432, 12.45242, 11.95969, 6.37638, 10.71113, 10.64474, 6.94734, 11.25521, 12.00206, 7.54028, 12.74432, 9.31554, 8.12109, 13.30869, 10.65369, 6.52596, 11.5456, 9.3295, 9.65657, 13.74851, 10.63886, 8.51361, 12.40881, 8.22505, 9.35485, 12.19748, 12.43116, 7.41293, 9.9572, 12.80721, 6.83418, 10.72647, 7.99341, 6.79564, 9.27148, 10.60365, 10.30543, 13.26772, 11.99284, 7.90781, 11.53698, 7.16998, 6.97553, 8.69333, 11.97309, 8.85726, 9.93056, 13.13849, 7.25422, 9.32395, 8.22249, 9.69969, 11.10552, 13.11626, 9.78643, 12.80853, 8.24302, 10.41563, 13.27025, 9.45897, 7.0286, 8.61848, 9.46369, 8.93311, 10.75995, 6.24216, 11.84266, 12.88251, 12.02936, 7.83752, 7.36517, 12.05451, 11.10032, 10.73876, 13.52273, 11.73913, 12.92537, 9.43068, 10.83634, 12.41821, 7.23959, 9.64975, 8.81873, 13.22576, 8.13101, 8.60476, 7.45711, 7.55377, 7.21357, 9.35689, 10.46779, 11.21516, 6.30967, 12.24007, 11.54168, 12.81174, 8.974, 9.18007, 6.35871, 12.60724, 12.78572, 10.64438, 9.23213, 7.44133, 12.80495, 8.15449, 6.61719, 10.67337, 11.04063, 9.23908, 13.27863, 12.01849, 12.24031, 8.17928, 8.49212, 7.39296, 8.17421, 10.42338, 8.82986, 6.66881, 13.21585, 11.38995, 10.61033, 11.23733, 9.96255, 6.66974, 9.66351, 6.51745, 10.61461, 12.98238, 10.69681, 11.79892, 10.26335, 6.94122, 11.80133, 12.0005, 8.54667, 12.59765, 12.84774, 11.15557, 8.15328, 9.77788, 6.93339, 8.15663, 10.78252, 7.69136, 7.40578, 13.44155, 10.69634, 9.41217, 12.99063, 9.29224, 11.81372, 11.59621, 7.37953, 11.80864, 12.44016, 9.96906, 7.39473, 10.39496, 6.502, 9.41528, 12.81536, 8.82174, 8.15931, 13.20814, 8.57043, 10.59969, 11.75032, 6.95332, 9.40431, 12.35001, 7.38971, 10.5991, 11.98912, 7.684, 8.16337, 13.43563, 9.27135, 9.40196]]}, "stress": {"__ndarray__": [[6], "float64", [9.211219167978512e-05, 9.837242533304603e-05, 8.779306736467392e-05, -9.505818398720201e-06, -1.6084369017401157e-05, -2.545911572447781e-05]]}, "unique_id": "b1b96baa07acb85d532e2e840f268626", "user": "mse-gucc"}, "82": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [18.496000342, 0.282264071, -0.097995415, 0.282427503, 18.785165083, -0.114929215, -0.098177773, -0.115075049, 18.693448639]]}, "ctime": 20.60262356879774, "energy": -620.4715146, "forces": {"__ndarray__": [[84, 3], "float64", [-0.067469, -0.063758, -0.011843, -0.020395, 0.084903, 0.038793, 0.180868, -0.038209, -0.087638, -0.081919, 0.046196, 0.012626, -0.015178, 0.035121, 0.027998, 0.095534, -0.029338, 0.035525, -0.001033, -0.046395, -0.026073, 0.002388, -0.015553, 0.049968, 0.121912, 0.003026, 0.095257, -0.033048, 0.049387, 0.004754, -0.037372, -0.052627, 0.082851, 0.045446, 0.041192, 0.038298, -0.056701, 0.035085, -0.009358, 0.025681, 0.062529, 0.035864, 0.089373, 0.065217, -0.019019, 0.000964, 0.047331, 0.13075, -0.109692, -0.097212, 0.046667, -0.053665, 0.037401, -0.013503, -0.041827, 0.05393, -0.027211, -0.09878, -0.076716, -0.071093, 0.048281, 0.049946, -0.016512, -0.022977, -0.037528, 0.023424, 0.0176, 0.02817, 0.021752, -0.053759, 0.045974, -0.037073, 0.138524, 0.205781, -0.034667, -0.049919, 0.002042, 0.151343, -0.31954, 0.178303, -0.072616, -0.049103, -0.211303, -0.355002, 0.045417, -0.148157, 0.2373, 0.086155, 0.12897, 0.018409, 0.16351, 0.106069, -0.004748, 0.665505, 0.229652, -0.125682, -0.153317, -0.254441, 0.185408, 0.26415, -0.224074, 0.073514, -0.033189, 0.169359, -0.291136, 0.014905, -0.18406, -0.150923, -0.252173, 0.189556, -0.285274, -0.361367, 0.099522, 0.295844, -0.161743, 0.328064, 0.089878, -0.080053, -0.220965, -0.013268, -0.028697, 0.009275, -0.057215, 0.062799, 0.09005, -0.02049, -0.874155, -0.133954, 0.231272, 0.006777, -0.00215, 0.033009, 0.032128, -0.106555, 0.175238, 0.211736, -0.111042, -0.157287, 0.288468, -0.214493, -0.193851, -0.011552, -0.232758, -0.105664, 0.058143, -0.010867, -0.231258, 0.029994, -0.015733, -0.025457, 0.245854, 0.025655, -0.17335, -0.085714, 0.024357, -0.104196, 0.252774, -0.092218, -0.021241, 0.077857, 0.014421, 0.17475, 0.060424, -0.035362, 0.11073, 0.034369, 0.017635, 0.259321, -0.032758, -0.168043, 0.106282, -0.104936, -0.017172, 0.252827, 0.086664, 0.192669, 0.10032, -0.040913, 0.034562, -0.069255, -0.166332, -0.016854, 0.115411, -0.006219, -0.138877, -0.082131, 0.058152, 0.164287, -0.188579, -0.021911, -0.023328, 0.077547, -0.024087, 0.071394, -0.117495, -0.07615, -0.054084, 0.033918, -0.054933, 0.050351, -0.063532, -0.103641, 0.184433, 0.026075, -0.01802, 0.021147, 0.087284, 0.273381, 0.057373, -0.202009, -0.021395, -0.124441, -0.06536, 0.100679, -0.172514, 0.176639, -0.108608, 0.172547, -0.16717, 0.046165, 0.08938, 0.101458, -0.010732, -0.225962, -0.033754, -0.14474, -0.091776, -0.030234, 0.024942, 0.254489, -0.005323, -0.035325, 0.093357, -0.117898, 0.120853, 0.031699, -0.018524, -0.017129, 0.032212, -0.063058, -0.07116, -0.028393, 0.173677, 0.094784, 0.092767, -0.140784, 0.083511, -0.115666, 0.120864, -0.043344, -0.21421, 0.054906]]}, "free_energy": -620.47461284, "key_value_pairs": {"perms_num": 1}, "mtime": 25.59097717782042, "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", [6.93576, 12.63385, 11.90147, 4.67514, 10.06946, 10.00103, 5.42627, 11.10718, 11.73635, 6.36338, 13.01278, 8.07575, 6.91363, 13.68028, 10.02296, 4.91349, 11.43444, 8.36737, 9.04406, 14.30692, 9.83395, 6.18944, 9.42289, 12.9684, 5.29393, 10.12289, 6.60292, 9.55941, 13.55245, 11.93086, 6.77835, 11.63158, 5.6903, 5.33806, 7.85724, 11.51327, 8.00572, 10.24748, 4.49095, 11.70689, 13.15946, 11.66513, 6.69724, 6.18334, 11.94126, 10.49874, 10.57791, 13.88716, 10.29788, 12.78626, 5.7303, 5.96703, 5.99911, 8.40924, 10.14846, 10.90864, 4.50242, 12.31387, 11.35472, 12.83065, 7.11317, 5.04336, 10.06063, 10.72473, 8.31001, 13.86578, 12.29036, 12.63659, 6.80296, 7.31613, 5.81486, 6.57109, 7.31891, 11.90027, 11.16384, 5.7673, 10.1548, 9.83962, 6.31304, 10.71177, 11.20861, 6.93194, 12.1803, 8.52944, 7.48885, 12.76206, 9.85425, 5.9045, 10.98274, 8.5301, 9.01903, 13.20141, 9.84768, 7.91809, 11.81819, 7.46142, 8.72051, 11.64268, 11.62562, 6.76257, 9.43163, 12.02681, 6.22265, 10.15149, 7.20927, 6.21436, 8.73157, 9.81118, 9.65822, 12.71396, 11.21719, 7.31929, 10.96803, 6.39544, 6.35036, 8.15756, 11.17607, 8.21504, 9.40981, 12.3965, 6.62763, 8.73684, 7.43737, 9.06891, 10.55312, 12.3296, 9.20969, 12.22943, 7.46224, 9.80139, 12.73833, 8.66108, 6.44365, 8.05231, 8.67603, 8.35011, 10.17056, 5.53339, 11.16778, 12.30803, 11.2279, 7.24118, 6.8718, 11.27068, 10.45154, 10.24705, 12.84233, 11.14292, 12.42749, 8.64918, 10.23104, 11.92033, 6.41463, 8.99864, 8.28028, 12.52662, 7.48319, 8.005, 6.64809, 6.86692, 6.60783, 8.58585, 9.87849, 10.66288, 5.54089, 11.58834, 11.01106, 12.0688, 8.45329, 8.6936, 5.8715, 11.77284, 12.0347, 9.85095, 8.63267, 7.09752, 11.83069, 7.51995, 6.05845, 9.91153, 10.46276, 8.65834, 12.85078, 11.58208, 11.92335, 7.26038, 7.71505, 6.5907, 7.24895, 9.78261, 8.26216, 5.94088, 12.55155, 10.87088, 9.84449, 10.64573, 9.41247, 5.92962, 9.03484, 5.96825, 9.85886, 12.33301, 10.15141, 11.0671, 9.61915, 6.44706, 11.07956, 11.36009, 8.02981, 11.84344, 12.2244, 10.57989, 7.40711, 9.18159, 6.38418, 7.43857, 10.14016, 7.09192, 6.71738, 12.78684, 10.15524, 8.61045, 12.33121, 8.77357, 11.07884, 10.98958, 6.90768, 11.10359, 11.81278, 9.41096, 6.66673, 9.77074, 5.96401, 8.6886, 12.21193, 8.23011, 7.43395, 12.60699, 8.01878, 9.84898, 11.17536, 6.39596, 8.68438, 11.75927, 6.86582, 9.86778, 11.38825, 7.10548, 7.46245, 12.81102, 8.70203, 8.64376]]}, "stress": {"__ndarray__": [[6], "float64", [0.00043733006143238814, 0.00043024594857451066, 0.0003781792794463925, -2.2344602670662066e-06, 4.591878263912313e-05, 0.00023828209389884517]]}, "unique_id": "1b630c1c0193256deeb06bf26516c5bf", "user": "mse-gucc"}, "83": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [16.421269397, 0.460488182, -0.426305111, 0.460243645, 16.391527093, -0.08860671, -0.426371722, -0.089239097, 17.165616916]]}, "ctime": 20.60262359813784, "energy": -619.94188821, "forces": {"__ndarray__": [[84, 3], "float64", [-0.061328, -0.143613, -0.040245, 0.032615, 0.071467, 0.118144, 0.082408, -0.095369, 0.099211, 0.0286, 0.000415, 0.083594, 0.086601, 0.0728, 0.080745, -0.08774, 0.08411, -0.155191, -0.246705, 0.038196, 0.214515, -0.039842, 0.054907, -0.244806, -0.019567, 0.185255, -0.026671, 0.013309, -0.147289, 0.037654, 0.042302, 0.069279, -0.066762, 0.126734, -0.015044, 0.001395, 0.236947, 0.08298, -0.025734, 0.001582, -0.037285, 0.313458, -0.116331, -0.065006, -0.202011, -0.024911, 0.015863, -0.126854, -0.007332, -0.229414, -0.100373, 0.123445, -0.177342, 0.077753, -0.147139, -0.196477, 0.016385, -0.045534, 0.00256, -0.125928, 0.197456, -0.017648, 0.150134, -0.137606, 0.086916, -0.069223, -0.09209, -0.034343, 0.012086, -0.056974, -0.001207, 0.114607, -0.029063, 0.030697, -0.141626, -0.196661, -0.012409, -0.031545, -0.01372, -0.172099, -0.17093, -0.016053, 0.089233, -0.153659, 0.050044, -0.139919, -0.086079, 0.167763, 0.173709, 0.093224, -0.163823, 0.101502, 0.266092, -0.392647, -0.073742, 0.017808, -0.03515, 0.101206, -0.113008, -0.114594, 0.113154, -0.073585, 0.123996, 0.179674, 0.072561, -0.14239, 0.080719, 0.390182, 0.11508, -0.062223, -0.023167, 0.178258, 0.136376, 0.152737, 0.103818, -0.24667, -0.146802, -0.071146, 0.099221, -0.193564, -0.14727, 0.052702, 0.038484, 0.266772, -0.254332, 0.116006, 0.424736, 0.021242, -0.060492, -0.031599, 0.040723, -0.004518, -0.075759, -0.286586, -0.167406, 0.106014, -0.001681, 0.035128, -0.018429, -0.131237, 0.233606, -0.053215, 0.054089, -0.14117, 0.159761, 0.228866, -0.049069, -0.036143, 0.023894, 0.030232, -0.360926, -0.285327, -0.285238, -0.133858, 0.067102, -0.172422, -0.055059, 0.05244, 0.102513, 0.050039, -0.012926, 0.234157, 0.152618, -0.371738, -0.028898, 0.091892, -0.02735, -0.045811, 0.17244, 0.145362, -0.015786, 0.242498, -0.065456, 0.24851, -0.140319, -0.129405, -0.172549, 0.178101, -0.091555, 0.235845, -0.00219, 0.332315, -0.107275, -0.006903, -0.150096, -0.090431, 0.017623, 0.048718, 0.095925, 0.082717, 0.230348, 0.0359, 0.121406, 0.090554, -0.013512, 0.023009, 0.190878, 0.004406, -0.081365, -0.094456, 0.13144, 0.058166, 0.122411, 0.175149, -0.050533, -0.023345, -0.0289, 0.015611, 0.300237, 0.015238, -0.104441, -0.137248, -0.184391, 0.000191, 0.087634, 0.266406, -0.026318, 0.078498, 0.071847, -0.050344, -0.060332, -0.00782, 0.139419, 0.221626, 0.148248, -0.077947, -0.04744, -0.104584, -0.232707, -0.156945, -0.225945, -0.091471, -0.203275, 0.232844, 0.063882, 0.112467, 0.137931, -0.196727, -0.253049, -0.093573, 0.143935, 0.146825, -0.309511, 0.061815, 0.120485, -0.298412, 0.121189, 0.260271, 0.120996, -0.17292, -0.24905, -0.097622]]}, "free_energy": -619.96144036, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977180946663, "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", [5.87445, 11.59683, 11.0144, 3.62153, 8.99301, 9.1177, 4.34735, 10.06389, 10.84764, 5.27294, 11.90895, 7.18809, 5.86242, 12.58298, 9.10343, 3.84852, 10.33177, 7.52281, 8.06893, 13.16369, 8.84565, 5.1317, 8.32397, 12.14621, 4.19123, 8.97941, 5.73515, 8.54236, 12.49352, 10.96523, 5.6287, 10.50073, 4.78272, 4.22226, 6.82254, 10.63495, 6.84443, 9.10601, 3.57633, 10.70017, 12.0172, 10.60691, 5.64212, 5.11352, 11.10736, 9.48524, 9.20249, 12.97862, 9.39518, 11.67042, 4.95772, 4.91762, 5.03052, 7.32071, 8.97411, 10.01681, 3.54682, 11.14441, 10.29252, 12.05375, 5.71373, 4.00846, 9.09669, 10.18306, 8.06629, 3.67984, 7.94194, 3.42088, 9.20171, 12.59449, 9.1725, 10.69758, 6.25726, 10.83627, 10.30203, 4.71774, 9.08316, 8.97489, 5.23882, 9.65314, 10.35327, 5.85783, 11.07326, 7.62291, 6.43478, 11.6592, 8.96045, 4.83884, 9.88496, 7.64537, 7.97771, 12.06432, 8.92212, 6.82205, 10.73715, 6.51958, 7.64902, 10.56446, 10.78676, 5.68717, 8.341, 11.18493, 5.13089, 9.05261, 6.30946, 5.1489, 7.66238, 8.9368, 8.60793, 11.60556, 10.30448, 6.20319, 9.86193, 5.4755, 5.24948, 7.0916, 10.31129, 7.13212, 8.31129, 11.54618, 5.55264, 7.66132, 6.54816, 7.98427, 9.46729, 11.4887, 8.09749, 11.13678, 6.52879, 8.71308, 11.58497, 7.7367, 5.36931, 7.00099, 7.79669, 7.26009, 9.06409, 4.59932, 10.11455, 11.13724, 10.29423, 6.12705, 5.77337, 10.36545, 9.39559, 9.05981, 11.88109, 10.0368, 11.17954, 7.73653, 9.17743, 10.74918, 5.53953, 7.93118, 7.16822, 11.55756, 6.44601, 6.92967, 5.77672, 5.81795, 5.57373, 7.67102, 8.79307, 9.59383, 4.54643, 10.55612, 9.88414, 11.21814, 7.4067, 7.60415, 4.97273, 10.63824, 10.76208, 8.94488, 7.53786, 6.00184, 10.83956, 6.32115, 4.91903, 8.99177, 9.31935, 7.56229, 11.61478, 10.3258, 10.51786, 6.493, 6.76955, 5.71661, 6.4958, 8.70321, 7.13942, 4.97053, 11.45924, 9.66531, 8.94966, 9.69799, 8.25357, 4.65852, 7.86485, 4.50328, 8.98002, 11.56347, 9.02687, 10.31564, 8.47797, 5.29078, 10.13264, 10.251, 6.85342, 10.90143, 11.12512, 9.40479, 6.50765, 8.06085, 5.26261, 6.48647, 9.07537, 5.97236, 5.70914, 11.74235, 8.9612, 7.75147, 11.2814, 7.54662, 10.16987, 9.84969, 5.67225, 10.15137, 10.78101, 8.2497, 5.72339, 8.64912, 4.7978, 7.71802, 11.09619, 7.117, 6.48794, 11.47471, 6.85903, 8.97027, 9.97113, 5.24412, 7.74574, 10.60092, 5.66698, 8.9668, 10.25286, 5.95042, 6.4791, 11.73813, 7.55816, 7.74276]]}, "stress": {"__ndarray__": [[6], "float64", [0.0005447526749979649, 0.0007313113827706154, 0.000792078715620215, -0.00011801445455220065, 7.721370939630179e-05, 0.00015585672438243084]]}, "unique_id": "89c4a19f4c9d4651440705cfad3b761b", "user": "mse-gucc"}, "84": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [13.61233428, 1.168628735, 0.482961211, 1.166901217, 14.849275729, 0.249605702, 0.481102716, 0.249694352, 14.986258156]]}, "ctime": 20.602623628603098, "energy": -617.09029202, "forces": {"__ndarray__": [[84, 3], "float64", [0.183347, -0.188582, -0.215874, 0.282489, 0.144282, -0.122733, -0.061447, 3.3e-05, 0.247406, 0.011719, -0.120793, 0.154914, 0.00501, 0.209418, 0.016435, -0.293477, 0.042012, -0.201118, -0.017769, 0.203228, -0.114875, -0.216567, 0.030574, 0.01184, -0.089943, -0.043835, -0.064098, 0.268795, 0.395536, 0.147727, -0.254691, -0.16638, -0.495278, -0.134171, -0.432356, 0.492296, 0.162556, 0.049267, 0.299196, -0.162668, -0.000479, -0.06545, 0.070847, 0.123472, -0.14904, -0.090602, -0.175736, 0.035013, 0.424746, 0.004565, 0.126443, 0.010576, -0.195053, 0.096785, 0.190943, 0.208876, 0.201555, -0.365312, -0.117152, 0.016991, -0.252147, 0.053801, 0.054408, -0.150194, -0.056955, -0.062049, 0.031839, 0.136939, -0.082293, -0.035897, 0.265822, -0.310856, 0.14539, 0.044976, -0.06712, 0.017893, -0.076757, 0.261583, -0.539094, 0.03087, 0.278177, 0.09242, -0.140283, -0.202247, -0.249343, 0.530713, 0.206009, -0.649042, 0.380477, 0.067743, 0.07119, 0.049725, -0.32455, 0.022177, 0.100012, 0.355018, -0.092624, 0.183682, 0.238318, 0.186344, -0.148666, 0.303556, 0.024423, -0.08924, 0.164148, 0.23612, -0.140456, -0.292386, 0.051498, 0.337982, 0.124882, -0.188472, -0.224388, -0.442975, -0.347646, -0.190254, 0.199599, -0.027424, -0.249872, 0.139997, 0.315338, -0.377878, -0.09604, 0.338034, 0.085406, -0.027095, -0.235398, -0.139094, -0.24738, 0.277364, 0.485636, 0.160142, -0.118461, 0.316657, 0.079154, 0.043333, -0.123011, -0.337543, 0.114936, -0.02209, -0.008749, -0.141119, -0.177025, -0.095214, -0.680458, -0.353202, 0.337815, 0.307032, -0.217788, 0.115599, 0.040794, 0.156474, 0.174141, -0.059264, -0.069688, -0.100885, 0.068652, 0.191777, -0.015532, -0.167091, 0.198434, -0.116614, -0.143047, -0.389029, -0.114834, 0.374734, 0.211047, -0.130453, 0.38451, 0.096371, 0.048832, 0.245044, -0.265855, 0.09923, -0.087187, -0.232117, -0.219336, 0.183526, -0.020818, 0.047448, 0.07215, 0.649725, -0.126836, -0.252325, -0.2622, -0.459474, 0.158589, -0.004753, 0.046383, 0.346231, -0.41289, 0.347407, 0.19228, -0.226142, 0.066178, 0.131408, 0.135819, 0.047244, 0.048183, 0.246139, -0.582208, -0.15033, -0.607555, -0.083951, 0.398107, 0.0567, 0.065241, -0.415892, -0.285281, 0.324527, 0.022844, 0.233579, 0.313633, -0.19088, -0.164243, -0.051752, -0.246659, 0.408652, -0.352061, -0.007555, -0.238235, -0.2926, 0.326512, 0.530261, -0.013024, 0.133833, 0.03925, 0.226711, 0.114433, 0.208559, -0.116252, 0.016736, -0.241133, 0.007876, -0.006162, 0.073692, -0.179675, -0.075672, -0.313796, 0.300066, -0.107646, -0.065462, -0.243379, -0.02709, -0.009895, 0.130015, 0.0792, -0.012747, 0.375076, 0.106638, 0.138725, -0.328928]]}, "free_energy": -617.34848057, "key_value_pairs": {"perms_num": 1}, "mtime": 25.59097718489759, "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", [5.26074, 11.13337, 10.54672, 3.04618, 8.7263, 8.384, 3.74688, 9.68781, 10.14262, 4.94345, 11.72518, 6.67619, 5.36598, 12.24919, 8.69918, 3.45835, 10.19603, 6.88749, 7.52903, 12.84757, 8.78033, 4.39114, 7.88292, 11.36576, 3.86901, 9.08259, 4.98767, 7.78265, 11.84937, 10.74268, 5.49639, 10.54895, 4.46065, 3.60283, 6.58575, 9.66908, 6.65328, 9.2638, 3.08258, 9.97531, 11.52574, 10.74979, 4.73636, 4.73591, 10.16763, 10.24364, 12.26485, 7.21057, 6.83421, 6.4059, 12.36826, 5.12342, 6.22702, 4.08056, 8.80677, 9.76208, 3.31664, 10.48846, 9.582, 11.69295, 6.87061, 7.08144, 3.02958, 11.29391, 11.42743, 8.98903, 6.63732, 4.53014, 11.25031, 5.3287, 3.70927, 8.28279, 5.67505, 10.43959, 9.76814, 4.15933, 8.80616, 8.27046, 4.65244, 9.28857, 9.67638, 5.4497, 10.84554, 7.14207, 5.94413, 11.33811, 8.52061, 4.40959, 9.68257, 7.02793, 7.47942, 11.75714, 8.63324, 6.48914, 10.46703, 6.17216, 7.03178, 10.06638, 10.2121, 5.02699, 7.96259, 10.4658, 4.72713, 8.93117, 5.66346, 4.61376, 7.41277, 8.19678, 8.01923, 11.11227, 9.95633, 5.94466, 9.72392, 5.04517, 4.68176, 6.77429, 9.51339, 6.42422, 7.86091, 10.91105, 5.00639, 7.48803, 5.81455, 7.32282, 8.91023, 10.86276, 7.79331, 10.83496, 6.30271, 8.30007, 11.3643, 7.47896, 4.88596, 6.77787, 7.0203, 6.94164, 8.97872, 4.11325, 9.53447, 10.7588, 10.0956, 5.44259, 5.411, 9.65492, 8.67369, 8.49473, 11.15626, 9.78916, 11.27002, 7.43473, 8.82049, 10.33094, 5.43491, 7.15363, 6.62451, 11.32704, 5.79723, 6.62173, 4.86867, 5.52166, 5.48405, 6.99209, 8.48509, 9.38771, 4.30799, 9.84419, 9.35828, 10.81145, 6.93246, 7.3774, 4.09167, 10.43097, 10.76716, 8.77493, 6.78081, 5.34947, 10.51891, 5.81953, 4.70854, 8.26114, 8.63038, 7.0952, 11.22725, 9.99004, 10.35441, 6.19713, 6.25785, 5.47452, 5.81187, 8.31904, 6.98493, 4.53456, 10.94604, 9.34676, 8.667, 9.18382, 8.07324, 4.61402, 7.32915, 4.52404, 8.3234, 10.67191, 8.59219, 9.80708, 7.85366, 4.92727, 9.54328, 9.62488, 6.41197, 10.48233, 10.78564, 9.18062, 6.18569, 7.60091, 5.02456, 5.87735, 8.63703, 5.78227, 5.22105, 11.25943, 8.69023, 7.46053, 10.62958, 7.16895, 9.78042, 9.21019, 5.31648, 9.63506, 10.35193, 8.0335, 5.40511, 8.12122, 4.56846, 7.14668, 10.6613, 6.84366, 6.13874, 10.91001, 6.50411, 8.54596, 9.49756, 4.97559, 7.2285, 10.03627, 5.34633, 8.4547, 9.82309, 5.72778, 6.02689, 11.21983, 7.24258, 7.41523]]}, "stress": {"__ndarray__": [[6], "float64", [-0.001470424651948585, -0.0007400370125286003, -0.001574483092095311, -0.0005997840609608776, 0.0003744281324617367, 0.0005939981820011838]]}, "unique_id": "4302bc01720dcd3a9cb38deae8ed4441", "user": "mse-gucc"}, "85": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [18.928001723, 0.253349645, 0.091610682, 0.253275493, 18.936235567, 0.043466046, 0.091680444, 0.043446318, 19.064018999]]}, "ctime": 20.602623658062505, "energy": -617.04249508, "forces": {"__ndarray__": [[84, 3], "float64", [0.016142, 0.032543, 0.051035, -0.059964, -0.058074, 0.037974, 0.060123, 0.031825, -0.037443, 0.003019, 0.02036, -0.089368, 0.024212, -0.03625, -0.040997, 0.073805, -0.054822, 0.006749, 0.015135, 0.059646, -0.007738, -0.083273, -0.025749, 0.082615, -0.047123, -0.048159, -0.030686, -0.030879, 0.043905, 0.036048, -0.046355, 0.007579, 0.038691, -0.074573, 0.028731, 0.003222, -0.016982, 0.035913, -0.024328, 0.026816, 0.078805, 0.078507, -0.122892, -0.075429, 0.046817, -0.082572, -0.007088, 0.032063, -0.043214, 0.030498, -0.021647, 0.002423, 0.075356, 0.055655, 0.0192, 0.018876, 0.077517, 0.030073, 0.009893, -0.015356, -0.034837, -0.065054, 0.046775, 0.084192, -0.046123, -0.022079, 0.056214, -0.028828, -0.072403, 0.074771, -0.039623, 0.005541, -0.016069, -0.031889, 0.036902, 0.040664, 0.005358, -0.00738, -0.071205, 0.0287, -0.177821, 0.032783, -0.113338, -0.000847, -0.189547, -0.139127, 0.040704, 0.015718, 0.241316, 0.166119, 0.121117, -0.040534, 0.09123, -0.014259, 0.212769, 0.071182, -0.097363, -9.2e-05, 0.038337, 0.091424, 0.036521, 0.00242, 0.048327, 0.117602, -0.035272, -0.163753, -0.002997, -0.08752, -0.1319, 0.050728, -0.052817, -0.065427, -0.015121, 0.059512, -0.035504, 0.212585, 0.073076, 0.148812, -0.022849, 0.034369, -0.135373, -0.072825, 0.013572, -0.036528, -0.092922, 0.01985, 0.053936, 0.017658, -0.008801, 0.070773, 0.047122, -0.120232, 0.008767, 0.00011, -0.106002, 0.108282, -0.096862, -0.032724, 0.158438, -0.038353, -0.098898, 0.209961, -0.086412, 0.08147, 0.046803, 0.135807, -0.04989, -0.024517, -0.100088, -0.090237, -0.082135, 0.183408, 0.12687, 0.086753, 0.084213, -0.011817, 0.038755, -0.140699, 0.048753, -0.068636, 0.02889, -0.011481, -0.152382, -0.196811, -0.125282, -0.12658, -0.228203, 0.036148, 0.21149, -0.074433, -0.012063, 0.012904, -0.100034, -0.020228, 0.109787, 0.071246, -0.060304, 0.111986, -0.015781, 0.022813, -0.081164, -0.049263, -0.033036, 0.115031, -0.022984, 0.25952, 0.199927, 0.083209, -0.176944, -0.086377, 0.031646, 0.054827, -0.127538, 0.081954, -0.040002, 0.184722, -0.215992, 0.14755, 0.125198, 0.002311, -0.080999, 0.041074, -0.04788, -0.112059, -0.125664, 0.029628, 0.002564, 0.041302, -0.041006, 0.096269, 0.12501, 0.030069, -0.125787, 0.021525, -0.037342, -0.130784, -0.099718, 0.059484, 0.011489, -0.062657, -0.118297, 0.115059, -0.039189, 0.029043, 0.045609, -0.026127, -0.029386, -0.064375, -0.063645, 0.076749, -0.046462, 0.028718, 0.06921, -0.06547, -0.105226, -0.048657, 0.018389, 0.095238, 0.172851, -0.046403, -0.058915, -0.013994, 0.084507, -0.021488, 0.000368, 0.101773, -0.16608, -0.051132, -0.049877, -0.073717, 0.156018, -0.056235]]}, "free_energy": -617.27580744, "key_value_pairs": {"perms_num": 1}, "mtime": 25.59097718919235, "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", [7.11322, 12.79728, 12.28145, 4.89069, 10.31936, 10.38897, 5.68945, 11.2222, 12.16912, 6.54172, 13.21963, 8.52632, 7.19802, 13.87368, 10.4326, 5.15636, 11.58875, 8.71936, 9.33437, 14.4592, 10.27123, 6.46297, 9.49861, 13.32636, 5.58693, 10.33048, 6.94083, 9.86263, 13.68597, 12.30206, 7.04845, 11.78357, 6.05733, 5.64853, 7.96852, 11.8995, 8.51314, 10.69874, 4.90132, 11.92611, 13.06439, 12.31443, 6.90972, 6.2194, 11.94241, 11.96313, 13.89978, 8.81073, 8.99029, 8.0529, 14.23743, 6.83161, 7.70261, 6.01332, 8.50548, 8.48915, 4.85322, 13.12629, 13.09735, 10.46841, 8.76633, 6.19096, 13.13514, 11.1584, 8.64785, 14.19119, 12.43192, 12.70267, 6.96497, 7.53425, 5.88647, 7.14473, 7.55366, 12.07787, 11.5627, 5.9864, 10.33208, 10.22887, 6.56246, 10.86114, 11.60663, 7.15296, 12.37891, 8.90922, 7.74972, 12.94073, 10.24917, 6.14918, 11.14859, 8.89861, 9.29176, 13.3546, 10.24146, 8.1404, 12.0291, 7.85735, 8.93655, 11.80342, 12.02137, 7.04414, 9.54878, 12.38882, 6.49622, 10.32676, 7.57046, 6.43596, 8.9213, 10.17686, 9.91789, 12.8334, 11.60029, 7.59445, 11.15655, 6.78894, 6.62847, 8.30072, 11.51005, 8.47137, 9.51006, 12.75164, 6.9133, 8.92967, 7.77246, 9.30019, 10.62094, 12.62788, 9.47617, 12.35498, 7.95326, 10.07712, 12.90187, 9.08122, 6.78757, 8.29435, 9.00286, 8.6741, 10.37887, 5.94098, 11.42553, 12.37303, 11.62481, 7.53715, 7.01686, 11.52706, 10.67933, 10.24777, 12.81742, 11.5807, 12.87354, 8.98651, 10.46944, 11.79168, 7.07196, 9.23684, 8.28542, 13.18187, 7.58236, 8.05475, 6.75174, 7.46491, 7.02382, 8.98491, 10.11633, 10.73893, 6.29709, 11.63815, 10.9692, 12.17378, 8.68256, 8.7864, 5.90191, 12.30332, 12.38691, 10.29621, 8.88109, 6.9822, 12.38105, 7.98138, 6.55341, 10.14767, 10.75877, 8.76923, 13.16659, 11.85127, 12.05128, 7.6431, 8.02374, 6.7706, 7.59652, 10.12649, 8.42411, 6.25418, 12.90073, 10.98272, 10.236, 10.95614, 9.56959, 6.28694, 9.35141, 6.10211, 10.16988, 12.64407, 10.25915, 11.42164, 9.93885, 6.52107, 11.38474, 11.65213, 8.10602, 12.15837, 12.53457, 10.72602, 7.81793, 9.507, 6.55302, 7.73407, 10.48693, 7.2881, 7.00118, 13.1287, 10.28977, 9.03305, 12.63376, 8.82903, 11.42831, 11.27056, 6.96378, 11.39937, 12.16554, 9.5835, 7.05268, 10.09428, 6.10755, 8.95029, 12.56025, 8.39779, 7.78432, 12.90428, 8.11189, 10.19683, 11.48283, 6.53519, 8.96929, 12.06262, 6.94355, 10.17197, 11.74008, 7.26629, 7.75501, 13.16544, 8.82368, 9.02324]]}, "stress": {"__ndarray__": [[6], "float64", [0.00028092408424687954, 0.00026052059091436717, 0.00023850678822737696, -7.897381496980086e-05, 7.145279647311154e-05, 9.792303667598245e-05]]}, "unique_id": "6f21349ad21b07763c4a50cd1bb824d2", "user": "mse-gucc"}, "86": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [19.374780694, 0.106517857, -0.021691298, 0.106564265, 19.395970147, -0.062816574, -0.021698262, -0.062744792, 19.522202684]]}, "ctime": 20.60262368740476, "energy": -616.43592092, "forces": {"__ndarray__": [[84, 3], "float64", [0.004508, -0.005815, 0.01316, -0.016973, 0.008203, -0.012531, 0.053598, -0.024351, -0.03325, -8e-06, 0.007638, -0.007834, -0.018558, 0.000492, 0.006287, 0.02583, 0.01639, 0.009631, 0.005951, -0.002502, -0.001714, 0.028232, -0.015772, -0.027257, -0.00535, -0.010645, -0.020031, -0.008826, -0.004082, 0.013619, -0.009843, 0.029607, 0.011434, -0.05759, -0.010323, 0.006728, 0.014522, 0.009455, -0.007424, 0.038152, 0.052665, 0.027838, 0.007254, -0.016845, 0.000314, -0.008738, 0.013511, 0.028081, -0.020899, -0.007757, 0.014316, -0.026716, 0.016062, -0.028627, -0.023239, 0.009586, -0.024364, 0.012625, 0.035055, 0.019211, -0.026172, -0.011862, 0.025541, -0.011255, -0.030964, -0.086058, -0.005399, 0.014354, -0.015108, -0.01342, 0.023955, 0.006789, -0.065732, -0.073608, 0.018184, -0.004432, 0.05869, -0.045196, 0.007064, 0.089965, 0.074051, -0.071028, 0.031336, 0.052221, 0.04448, -0.027661, -0.081471, 0.026105, -0.039417, -0.006823, 0.075916, -0.027252, -0.080855, -0.007564, 0.013318, 0.013237, -0.093871, 0.028494, -0.015027, 0.035651, 0.059223, 0.016334, -0.015287, -0.028655, 0.01421, 0.001239, -0.038823, 0.01952, 0.051734, 0.057167, -0.048675, 0.01427, -0.015883, 0.013137, 0.057659, -0.018432, 0.011071, -0.137409, -0.148395, 0.003035, -0.037735, 0.023111, 0.027265, 0.099549, -0.035973, 0.033316, 0.007842, -0.04213, -0.050473, -0.007932, 0.05224, 0.084689, 0.027339, -0.000419, -0.024708, -0.050911, 0.010159, -0.033451, -0.040024, 0.047315, -0.019849, -0.023799, 0.002929, 0.081719, 0.057988, 0.066834, -0.017084, -0.00323, 0.011737, -0.105067, 0.040093, 0.021841, 0.010497, 0.05699, 0.087901, 0.020489, 0.054438, -0.048789, -0.007483, -0.001294, -0.05268, 0.006145, -0.001287, 0.066984, -0.015118, -0.028537, -0.113694, 0.095319, -0.023381, -0.038193, -0.004623, 0.019168, 0.003585, 0.001883, -0.05421, 0.010918, -0.006115, -0.060231, 0.013493, -0.062202, -0.052036, -0.074908, 0.003951, -0.08497, 0.054258, 0.000424, -0.076743, 0.013864, 0.00537, 0.0126, -0.061637, 0.017711, 0.027252, -0.048265, 0.032755, 0.061138, 0.000802, 0.003746, 0.071677, -0.019925, 0.005385, 0.012466, 0.069133, -0.00323, 0.036031, -0.008335, -0.044579, 0.023746, 0.020052, -0.048078, -0.008346, 0.006608, 0.024476, 0.087625, -0.042953, 0.055712, -0.037312, -0.022037, 0.003962, 0.026234, 0.037891, 0.015883, -0.041921, -0.069492, 0.052735, 0.009262, 0.026344, 0.101558, -0.007171, 0.019132, 0.020929, -0.011158, 0.030046, -0.081642, 0.044635, 0.031973, 0.003672, 0.021243, 0.027337, 0.079422, -0.049831, -0.049285, -0.005412, 0.049686, -0.027033, -0.056466, -0.02361, -0.051741, -0.007948, 0.022183, 0.034877, -0.071192]]}, "free_energy": -616.70877139, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977191206612, "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", [7.21538, 12.97276, 12.4015, 4.95204, 10.46509, 10.55911, 5.77776, 11.41672, 12.30225, 6.6183, 13.34571, 8.61981, 7.27436, 14.01773, 10.51958, 5.21227, 11.73047, 8.8742, 9.40828, 14.61015, 10.37967, 6.50705, 9.68192, 13.47837, 5.61074, 10.48592, 7.08514, 9.98869, 13.83329, 12.37371, 7.10021, 11.85533, 6.17501, 5.73923, 8.13523, 12.08471, 8.57034, 10.77574, 5.03306, 12.03858, 13.16844, 12.39537, 6.97745, 6.37575, 12.107, 12.07138, 13.87565, 8.69989, 9.28715, 8.28976, 14.37165, 6.93632, 7.63591, 6.29868, 8.35473, 8.58806, 4.97548, 13.14937, 13.37323, 10.50228, 8.72849, 6.42239, 13.44189, 10.5024, 7.9899, 5.07627, 14.34857, 11.49213, 10.56337, 10.21719, 5.35363, 12.16599, 7.64217, 12.24477, 11.6829, 6.04618, 10.48025, 10.38406, 6.63974, 11.02876, 11.74054, 7.21955, 12.50476, 9.01984, 7.82201, 13.08151, 10.35617, 6.20452, 11.29305, 9.04521, 9.37251, 13.50558, 10.33411, 8.19795, 12.14939, 7.95966, 9.03045, 11.9651, 12.13828, 7.11547, 9.72406, 12.55407, 6.52295, 10.45269, 7.70896, 6.48057, 9.06163, 10.33743, 10.02513, 12.9734, 11.67799, 7.64649, 11.23963, 6.91399, 6.71523, 8.4629, 11.6839, 8.5402, 9.68947, 12.92354, 6.90505, 9.04835, 7.91544, 9.37674, 10.78878, 12.75472, 9.52857, 12.47845, 8.05117, 10.14042, 13.05739, 9.15998, 6.81241, 8.43197, 9.16311, 8.72013, 10.42717, 6.06935, 11.54341, 12.49929, 11.67375, 7.63837, 7.16867, 11.71658, 10.75827, 10.36437, 12.8503, 11.64919, 12.91074, 9.05359, 10.52677, 11.8228, 7.23189, 9.36113, 8.45803, 13.27671, 7.66675, 8.15487, 6.95387, 7.58068, 7.20563, 9.15685, 10.14445, 10.72375, 6.46066, 11.73125, 11.08615, 12.15308, 8.68671, 8.84231, 5.98887, 12.4304, 12.55883, 10.3573, 8.95173, 7.10404, 12.61307, 8.12534, 6.74271, 10.35708, 10.76917, 8.96871, 12.97422, 11.75525, 11.90939, 7.90448, 8.23931, 7.12338, 7.92198, 10.21086, 8.35406, 6.07882, 13.30046, 11.212, 10.3353, 10.98188, 9.614, 6.41303, 9.42514, 6.24622, 10.35684, 12.72594, 10.38772, 11.474, 10.06435, 6.36196, 11.73022, 11.73052, 8.2539, 12.25861, 12.58313, 10.78664, 7.90072, 9.55793, 6.67296, 7.9135, 10.55139, 7.30698, 7.11412, 13.25847, 10.36748, 9.08191, 12.73348, 8.98552, 11.49928, 11.39813, 7.05365, 11.56611, 12.1879, 9.61892, 7.13138, 10.15781, 6.21875, 9.15952, 12.60357, 8.46138, 7.8728, 12.99683, 8.23133, 10.30633, 11.53809, 6.61588, 9.1336, 12.12838, 7.06417, 10.33854, 11.75705, 7.32912, 7.88282, 13.22257, 8.9375, 9.10221]]}, "stress": {"__ndarray__": [[6], "float64", [7.208943040395164e-05, -5.593640478616576e-05, -3.266181725574709e-05, 1.1796452247919358e-06, -2.6220579837835566e-05, -7.874287913214318e-05]]}, "unique_id": "5b3a419dcf6e495c7b7ac401d5a2774e", "user": "mse-gucc"}, "87": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [15.532648783, 0.2455044, -0.378154198, 0.245401798, 14.765889435, -0.105772254, -0.378309225, -0.105395935, 14.551821926]]}, "ctime": 20.602623716344553, "energy": -619.61651564, "forces": {"__ndarray__": [[84, 3], "float64", [0.210926, -0.105503, 0.042131, -0.001708, 0.086842, 0.004749, 0.150345, 0.10116, 0.059182, 0.019491, -0.318491, 0.06947, -0.027548, 0.065499, -0.003037, -0.057004, 0.03522, -0.042165, 0.134615, -0.326468, -0.25201, 0.294751, -0.021044, 0.193816, 0.165713, -0.095497, 0.234013, -0.064031, -0.013025, 0.342231, 0.097212, -0.167288, -0.00318, -0.021465, -0.09525, 0.041201, -0.109749, 0.190383, 0.083511, -0.192536, 0.050666, 0.142704, 0.162728, 0.197296, -0.179323, -0.142477, 0.237468, 0.154795, -0.174206, -0.081668, -0.028124, -0.161413, 0.168935, 0.181031, -0.217657, -0.00586, -0.086453, 0.190911, 0.154263, -0.119742, -0.036426, 0.071073, -0.032476, -0.23567, 0.168227, 0.285186, -0.253547, -0.044666, 0.039469, 0.099084, 0.198048, -0.105007, -0.085361, -0.036055, 0.282653, 0.016256, -0.231178, -0.089617, -0.112838, -0.072285, 0.001198, -0.059676, 0.521, -0.300037, 0.055622, 0.210814, 0.040317, -0.516315, 0.032206, -0.122091, 0.128344, 0.190301, -0.136719, 0.268774, -0.217822, -0.21163, 0.13637, 0.140739, 0.019139, -0.02293, -0.151078, -0.03231, -0.284617, -0.07169, -0.244928, 0.231814, -0.250137, -0.284111, 0.069332, 0.052457, 0.368154, 0.044802, 0.474455, -0.326105, -0.4167, -0.083457, -0.075218, 0.216754, -0.107508, 0.334151, 0.150349, -0.472876, -0.190965, -0.05526, -0.145575, 0.470916, 0.065029, 0.350089, -0.01098, 0.302254, 0.020313, 0.037004, -0.184145, -0.00778, -0.241012, -0.123482, -0.139907, -0.382465, 0.070719, 0.217822, -0.042239, -0.282019, 0.071958, -0.096209, -0.199171, -0.454999, -0.276631, -0.388996, 0.301503, -0.474926, 0.294426, -0.334175, 0.162072, -0.236062, 0.47865, 0.218719, -0.346124, 0.200434, 0.453132, 0.038949, 0.350455, -0.238194, 0.215563, -0.026591, -0.159737, 0.224292, -0.105824, 0.307615, -0.312239, -0.413632, -0.2393, 0.144464, 0.285765, -0.316763, -0.041257, 0.034352, 0.524931, -0.109696, -0.203732, -0.348851, 0.144313, -0.161301, 0.111354, 0.253701, -0.077298, -0.08058, 0.528928, -0.297808, -0.366454, 0.37644, -0.113728, 0.155309, 0.237007, -0.052845, -0.128625, 0.597221, -0.161471, 0.302452, -0.024841, -0.157477, 0.26452, 0.135089, 0.16615, -0.015374, 0.140587, -0.284382, -0.192949, 0.414826, -0.184636, 0.12552, -0.161856, 0.060794, 0.037604, -0.062757, -0.032553, 0.244706, 0.080549, -0.06758, 0.012756, -0.188427, 0.182541, -0.119033, 0.154755, -0.51786, -0.006827, 0.077385, 0.176578, 0.253451, -0.627735, -0.088846, -0.186317, -0.090968, 0.309827, 0.052644, 0.2144, -0.006172, 0.236825, -0.19869, 0.186525, -0.156874, -0.183164, 0.282888, 0.053581, -0.299287, -0.0135, -0.145607, 0.168531, 0.156089, 0.178868, -0.413569, -0.161266, -0.031885]]}, "free_energy": -619.6165158, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977193327376, "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", [5.17043, 10.70095, 9.56673, 3.00389, 8.08881, 7.71997, 3.71634, 9.14089, 9.4405, 4.75476, 10.97826, 5.77597, 5.27088, 11.67375, 7.68155, 3.31951, 9.39549, 6.08557, 7.37156, 12.30862, 7.57834, 4.42276, 7.48982, 10.70494, 3.71086, 8.07986, 4.33111, 7.95639, 11.60612, 9.56165, 5.21214, 9.51402, 3.45286, 3.68733, 5.88163, 9.32126, 6.53519, 8.23402, 2.24861, 10.05349, 11.09705, 9.55077, 4.92425, 4.12882, 9.67777, 8.65734, 8.75008, 2.40154, 10.56637, 9.2595, 10.6032, 6.4146, 6.04759, 2.44589, 11.09176, 11.04857, 7.62717, 6.76132, 4.39232, 10.86818, 5.50743, 3.07997, 7.82119, 8.61539, 5.54506, 2.46093, 12.35259, 9.21008, 7.89678, 8.16214, 3.12882, 9.61905, 5.62546, 9.95159, 8.88487, 4.10215, 8.15746, 7.59665, 4.61684, 8.75024, 8.94551, 5.30883, 10.12796, 6.2464, 5.84177, 10.74681, 7.56136, 4.30218, 8.94567, 6.26836, 7.37591, 11.19475, 7.57203, 6.30073, 9.76306, 5.20226, 7.01421, 9.7099, 9.39039, 5.05523, 7.47406, 9.80144, 4.62667, 8.09641, 4.96277, 4.52998, 6.72675, 7.61984, 8.01533, 10.71984, 8.91386, 5.74087, 8.84465, 4.16687, 4.70142, 6.17098, 8.99059, 6.4952, 7.43023, 10.08082, 5.08207, 6.73107, 5.24891, 7.36652, 8.59852, 10.05074, 7.59106, 10.12795, 5.23731, 8.1739, 10.63473, 6.46607, 4.83802, 6.03871, 6.50798, 6.80202, 8.03916, 3.29572, 9.56194, 10.2912, 8.99327, 5.57599, 4.82572, 9.11759, 8.72975, 8.18908, 10.25909, 9.48004, 10.21831, 6.49552, 8.61311, 9.52839, 4.43069, 7.3002, 6.32673, 10.15425, 5.98852, 5.98741, 4.54022, 5.53441, 4.77931, 6.51001, 8.31574, 8.46743, 3.42337, 9.89692, 8.96551, 9.76191, 6.8107, 6.46353, 3.3946, 10.38901, 10.1928, 7.6596, 6.92688, 4.9142, 9.90232, 5.95541, 4.0948, 7.76506, 8.67431, 6.80324, 10.23239, 9.74366, 9.51755, 5.23762, 6.28142, 4.7983, 5.3455, 8.30732, 5.95817, 3.45553, 11.30411, 8.89129, 7.68804, 9.0982, 7.21535, 3.74754, 7.46218, 3.91051, 7.73106, 10.73073, 8.10379, 8.83244, 8.04706, 4.11494, 9.11197, 9.65876, 6.02756, 9.57613, 10.651, 8.41195, 5.25567, 7.62218, 4.30156, 5.3044, 8.59242, 4.92503, 4.53725, 11.28756, 8.02641, 6.42805, 10.6918, 6.75496, 8.83824, 9.37666, 4.82403, 8.95129, 10.25103, 7.22299, 4.48909, 8.20668, 3.86531, 6.59099, 10.67322, 6.05709, 5.26328, 11.05618, 5.91204, 7.6911, 9.63027, 4.2432, 6.55893, 10.20275, 4.75392, 7.73953, 9.83736, 4.92891, 5.30648, 11.29788, 6.56348, 6.46927]]}, "stress": {"__ndarray__": [[6], "float64", [0.0006233145503654574, 6.340124970072213e-05, -0.001397773485723304, 0.00042418544321327803, -0.0009168464830466212, -0.0006018125514267896]]}, "unique_id": "9571b893fbc388af4dcecda6c3f21d02", "user": "mse-gucc"}, "88": { "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": 20.602623742951437, "energy": -618.90039533, "forces": {"__ndarray__": [[84, 3], "float64", [-0.0016, 0.001141, 0.000746, -6.7e-05, 0.000959, 0.000244, 8e-06, 9.9e-05, -0.000397, -0.001583, 0.000611, 0.001216, 0.001259, -0.001758, 0.000381, 0.000593, -0.001272, -0.000955, 0.001129, -0.002273, -0.001183, 0.002291, 0.000338, -0.000838, 0.00122, -0.001456, 4e-05, 0.001146, 0.000715, 0.000288, 0.000179, -0.001173, -0.001166, -0.000305, 0.000439, 0.000179, 0.000696, -0.002907, 0.00097, 0.000922, -0.001721, -0.00201, 0.001984, 0.001159, 0.000786, 0.000202, -0.001078, 0.00192, 0.00128, -0.000658, 0.002722, 0.001126, -0.002687, 0.001805, -1.1e-05, 0.000235, -0.002506, 0.002249, 0.002128, 0.000313, 0.000615, 0.00052, -0.000323, -0.000874, -0.00138, 0.002104, 0.001074, 0.001692, 0.000653, -0.000207, -2.5e-05, -0.002035, -0.001649, 0.001125, -0.001248, -0.003624, 0.000475, -0.002455, 0.000661, -5.2e-05, 0.002596, -0.002258, -0.00011, 0.001214, 0.001715, 0.001214, 0.002555, -0.001298, 0.003671, 0.000865, 0.003962, 0.002182, -0.001346, 0.000911, 0.001789, -0.001859, 0.001266, 0.002475, 0.002471, -0.002038, -0.000335, 0.002959, -0.000714, -0.002884, -0.003375, 0.001546, -0.004296, -0.001911, 0.002194, 0.002409, 0.001389, 0.000208, 0.001713, -0.002066, -0.001335, -0.002352, 0.000352, 0.00013, -0.000992, 0.000684, -0.002321, -0.002588, 0.004615, -0.004952, -0.001302, 0.002803, -0.000777, -0.001275, -0.002649, -0.008883, 0.002053, 0.002348, -0.003236, 0.0036, 0.001246, -0.000469, -0.000161, -0.001662, 0.001365, 0.001008, 0.002575, -4.4e-05, -0.00029, -6.9e-05, 0.005972, 0.001769, 0.001522, 0.006471, -0.00332, 0.004618, 0.004815, -0.003214, -0.002353, -0.001165, 0.001276, -0.002026, 0.005007, -0.001822, -0.002627, 0.00313, -0.006566, -0.000209, -0.000456, 0.003661, -0.001586, -0.00398, -0.000328, 0.00078, -0.002203, 0.001697, 0.000334, 0.000379, -0.000473, -0.003615, -0.00022, 0.001224, -0.000317, -0.00567, 0.003012, -0.004393, 0.000135, -0.002, -0.001084, -0.00335, -0.000166, -0.002874, 0.001912, 2.2e-05, 0.000992, 0.001658, -0.000252, 0.000704, 0.000849, 0.000175, 0.001405, 0.002001, -0.001311, 0.002975, 0.003498, 0.002373, -0.00125, -0.000701, -0.001156, -0.003308, 0.002955, 0.000266, -0.001217, -0.00382, -0.002057, 0.003061, 0.000438, 0.003636, -0.000444, -0.001508, 0.000864, -0.002737, -0.001267, 0.00068, 0.001389, 0.000418, -0.002096, 0.001695, -9.7e-05, -0.00026, 0.000128, -0.004798, -0.000598, 0.001865, 0.001737, 0.000892, -0.000544, -0.001216, 0.000629, -0.002249, -0.000488, -0.001181, 0.001425, 0.001631, 0.001823, -0.002224, 0.000455, 0.001665, 0.002694, -0.000911, 0.000885, -0.002742, -0.004414, 0.001452, -0.000819, -0.000884, 7e-05, 4.6e-05]]}, "free_energy": -618.90039645, "key_value_pairs": {"perms_num": 1}, "mtime": 25.59097719527016, "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", [7.51235, 13.19605, 12.71732, 5.24074, 10.68951, 10.81581, 6.03044, 11.67677, 12.55978, 6.92045, 13.62011, 8.90444, 7.50646, 14.26504, 10.8469, 5.49106, 12.03181, 9.18334, 9.63473, 14.89897, 10.66847, 6.77712, 9.95968, 13.76607, 5.85504, 10.76154, 7.38973, 10.18473, 14.09816, 12.73183, 7.35336, 12.22811, 6.49202, 5.95025, 8.40943, 12.31438, 8.59927, 10.97097, 5.2448, 12.3055, 13.69205, 12.56548, 7.23017, 6.69148, 12.62835, 10.6703, 11.74834, 5.36613, 12.73329, 11.86606, 13.745, 8.68072, 8.76894, 5.42199, 13.37069, 13.52963, 10.63446, 9.18721, 6.80038, 13.65073, 7.52993, 5.70641, 10.66764, 11.81068, 9.8212, 5.35478, 9.67504, 5.09668, 10.859, 14.26323, 10.89955, 12.42728, 7.91085, 12.47996, 11.97246, 6.33439, 10.74204, 10.64922, 6.89853, 11.28217, 12.01576, 7.50165, 12.77733, 9.32664, 8.0803, 13.3461, 10.66939, 6.48043, 11.57946, 9.33093, 9.62092, 13.79573, 10.66152, 8.47545, 12.43426, 8.24577, 9.30891, 12.22132, 12.43433, 7.35623, 9.97584, 12.82683, 6.78526, 10.76329, 7.9832, 6.76062, 9.30996, 10.60806, 10.27802, 13.2737, 11.99985, 7.8938, 11.55578, 7.18502, 6.95514, 8.71437, 11.96563, 8.80211, 9.94195, 13.13387, 7.22812, 9.37189, 8.21674, 9.6701, 11.10953, 13.09444, 9.7651, 12.80658, 8.27244, 10.3818, 13.2962, 9.49589, 7.02972, 8.65462, 9.46739, 8.93555, 10.76778, 6.26946, 11.82095, 12.86776, 12.02697, 7.83725, 7.38662, 12.0345, 11.04297, 10.6993, 13.22345, 11.68355, 12.90515, 9.46012, 10.76319, 12.19361, 7.43604, 9.61413, 8.85222, 13.17794, 8.13203, 8.65669, 7.49584, 7.76529, 7.41801, 9.44062, 10.45794, 11.25339, 6.32636, 12.20368, 11.54247, 12.83577, 8.98848, 9.19493, 6.3974, 12.57849, 12.75532, 10.64569, 9.23388, 7.46753, 12.76727, 8.12137, 6.63503, 10.65212, 11.01164, 9.31889, 13.21727, 11.92191, 12.20325, 8.18674, 8.48293, 7.44718, 8.26168, 10.43572, 8.80908, 6.67362, 13.22855, 11.3784, 10.59478, 11.39107, 9.9423, 6.37039, 9.66602, 6.18177, 10.64717, 13.27721, 10.72443, 11.95899, 10.28657, 6.93934, 11.80112, 12.01273, 8.57511, 12.52565, 12.80939, 11.08711, 8.16232, 9.82271, 6.95992, 8.21722, 10.79339, 7.73219, 7.42793, 13.40751, 10.67649, 9.44073, 13.01593, 9.23281, 11.83234, 11.57106, 7.39347, 11.77039, 12.50797, 9.97031, 7.39989, 10.42667, 6.47118, 9.36408, 12.87701, 8.79611, 8.17542, 13.23801, 8.51103, 10.58921, 11.80537, 6.93419, 9.36743, 12.39843, 7.34316, 10.56499, 12.06223, 7.66109, 8.15248, 13.48712, 9.21613, 9.40836]]}, "stress": {"__ndarray__": [[6], "float64", [9.233064449919104e-05, 0.00010262289304777254, 0.00010198625911693244, 2.2469432853179729e-07, -1.2158459777220587e-05, 4.799720517804225e-06]]}, "unique_id": "be2f6b91ed26cacad9137bdf59554354", "user": "mse-gucc"}, "89": { "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": 20.60262376962384, "energy": -616.37451811, "forces": {"__ndarray__": [[84, 3], "float64", [0.000634, 0.000588, 0.001022, -0.00135, 0.000727, 0.001838, -0.000146, 0.000974, 0.000879, -0.002092, 0.000491, 0.001133, -0.000341, 4.1e-05, 0.0011, -0.000993, 0.001079, 0.001348, 0.002272, -0.000148, -0.004329, 0.003667, 0.000917, 0.001199, -0.003091, -0.003346, 0.000854, 0.000651, -0.000208, -5.7e-05, -0.002265, 0.000517, -0.000455, 0.000544, 0.000733, -0.000235, -0.001085, -0.000695, 0.001723, 0.001176, -0.001299, -0.002287, 0.002179, 0.002391, -0.000276, -0.000422, 0.000659, -0.001248, 0.002157, -6.1e-05, 0.001528, -0.000243, 0.000245, 0.000834, -0.002574, 0.000394, 0.001277, -0.002888, -0.001719, -0.002544, -0.003684, -0.000534, -0.001688, -0.00184, 0.000176, 0.001875, 0.000601, 0.002067, -0.00137, -0.000339, 0.001674, -0.00054, 0.000418, -0.001134, 0.001796, 0.00074, -0.000411, 0.000216, -0.000882, 0.001267, -0.003034, 0.000364, 0.004725, 0.001435, -0.000416, -0.000312, 0.000184, 0.000586, 0.000429, -0.00272, -0.000975, -0.000506, -0.001437, 0.006899, 0.001599, -0.00485, 0.002911, 0.002126, 0.002624, 0.003143, -0.000355, 0.001726, -0.000662, 0.001498, 0.003517, -0.000937, -0.004946, -0.004655, 0.001869, 0.003478, -0.000788, -0.000464, -0.004675, -0.002847, 0.000204, 0.001769, 0.001606, -0.001096, -0.0005, 0.003077, -0.001613, -0.000143, -0.001491, 0.002542, -0.005539, 0.002157, -0.001348, -0.000247, -0.0027, -0.002578, 0.000707, 0.003639, -0.002559, -0.000235, 0.005193, -0.002497, -0.001873, 6.9e-05, -0.000551, -0.000617, -0.002028, 0.003206, 0.001316, 0.002643, 0.002577, 0.007168, 0.001277, 0.003253, -0.001205, 0.003589, 0.000379, 0.001086, 0.000106, 0.00151, -0.001831, 0.000261, 0.001047, 0.002222, -0.005361, -0.001562, 0.000603, 0.00036, -0.000781, -0.003654, -0.003725, 0.003912, -0.001413, -0.000456, -0.002855, -0.003333, 0.005649, -0.002174, 0.001557, -0.005554, -0.001628, 0.003163, 0.001082, -9.6e-05, -0.003624, 0.000658, 0.002061, -0.001767, -0.000266, -0.00088, 0.000874, -0.000626, -0.001548, -0.002427, 0.000633, 0.000246, -0.000501, 0.000766, 0.000948, -0.00125, -0.001258, 0.003019, 0.000246, 0.001601, 0.001517, 0.00035, 0.001225, 0.002077, -0.002203, -0.002797, -0.000345, 0.001649, -0.000456, -0.000633, -0.002759, -0.002905, 0.000661, -0.003013, 0.00089, -0.000484, 0.00184, -0.001712, -0.004722, 0.002912, -0.003552, -0.001777, 0.001296, 0.000893, -3.7e-05, 0.00072, 0.000295, -0.002383, 0.001262, -0.000961, 0.002068, -0.005185, 0.003053, -0.00262, -0.001778, 0.001373, 0.002683, 0.004253, -0.000499, 0.001794, 0.000307, -0.001696, 0.001807, 0.000404, 9.8e-05, -0.002995, -0.001282, 0.000846, -0.001402, 8.8e-05, 0.001566, 0.00053, 0.002136, 0.000693]]}, "free_energy": -616.61238344, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977198005156, "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", [7.46039, 13.2282, 12.70873, 5.20926, 10.73594, 10.8328, 6.02275, 11.68015, 12.57974, 6.86999, 13.63756, 8.93041, 7.50566, 14.28346, 10.84168, 5.47278, 12.02731, 9.17696, 9.6314, 14.8996, 10.66424, 6.78152, 9.9644, 13.77032, 5.8511, 10.75806, 7.39358, 10.23145, 14.13998, 12.70779, 7.33282, 12.18241, 6.45033, 5.97082, 8.383, 12.37216, 8.6164, 10.80338, 5.28603, 12.37285, 13.65537, 12.40937, 7.39894, 6.71927, 12.68732, 10.63054, 11.80119, 5.39208, 12.67174, 11.88481, 13.76819, 7.47511, 5.75049, 10.65795, 10.42168, 8.26231, 5.34461, 14.46808, 12.08448, 10.71819, 11.90246, 9.94316, 5.31392, 9.60259, 5.01379, 10.74731, 14.27295, 10.84389, 12.57219, 10.3794, 5.82005, 12.68769, 7.89284, 12.50747, 11.98623, 6.30442, 10.75032, 10.66318, 6.88821, 11.29437, 12.02573, 7.47418, 12.79457, 9.32127, 8.06852, 13.3572, 10.66806, 6.46381, 11.58282, 9.33546, 9.60976, 13.79478, 10.65194, 8.4411, 12.46076, 8.23132, 9.28991, 12.25942, 12.45851, 7.36124, 9.99152, 12.82977, 6.77693, 10.7583, 7.99686, 6.71991, 9.31523, 10.62574, 10.27172, 13.28469, 12.00488, 7.88262, 11.56029, 7.1838, 6.94787, 8.71865, 11.97192, 8.79916, 9.97748, 13.15678, 7.18987, 9.36336, 8.23546, 9.66001, 11.1087, 13.08165, 9.75655, 12.79918, 8.28889, 10.35444, 13.31744, 9.47261, 7.0371, 8.67199, 9.46998, 8.9568, 10.74211, 6.33756, 11.79518, 12.81334, 11.98213, 7.89191, 7.43524, 12.00176, 11.03891, 10.67579, 13.18383, 11.68917, 12.84881, 9.48156, 10.7687, 12.16304, 7.47031, 9.63587, 8.83691, 13.12318, 8.18618, 8.66885, 7.50984, 7.80392, 7.44372, 9.43678, 10.46436, 11.25411, 6.33504, 12.20247, 11.53086, 12.83515, 9.08653, 9.29193, 6.69004, 12.35803, 12.51443, 10.62653, 9.28175, 7.66747, 12.50883, 8.12785, 6.63937, 10.64242, 11.0303, 9.29481, 13.19089, 11.94093, 12.17328, 8.20062, 8.51925, 7.44684, 8.25526, 10.44082, 8.69392, 6.36472, 13.51125, 11.53159, 10.6363, 11.41735, 9.95846, 6.30197, 9.64604, 6.10917, 10.64721, 13.33225, 10.73582, 12.01093, 10.30378, 6.67674, 11.98924, 12.02464, 8.5471, 12.51729, 12.83375, 11.07666, 8.17403, 9.84373, 6.95459, 8.19617, 10.8098, 7.63282, 7.3833, 13.49693, 10.68161, 9.38132, 13.03733, 9.27059, 11.81071, 11.65337, 7.34777, 11.82406, 12.47532, 9.94364, 7.37554, 10.42789, 6.46505, 9.40833, 12.81116, 8.81757, 8.14096, 13.2238, 8.58135, 10.60261, 11.74768, 6.93899, 9.41386, 12.3585, 7.37718, 10.6106, 11.98824, 7.66997, 8.14631, 13.45246, 9.27853, 9.3967]]}, "stress": {"__ndarray__": [[6], "float64", [9.109482569226615e-05, 8.650731648474195e-05, 8.999007857698481e-05, 3.494620959582036e-05, -1.0672980605260372e-06, -1.8418693430481498e-05]]}, "unique_id": "98ee982e78d8c7a4ae8847181e4244c0", "user": "mse-gucc"}, "90": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [15.628116037, 0.001098846, 0.249110162, 0.001112786, 14.638094195, -0.178457853, 0.249009674, -0.178645121, 15.205786865]]}, "ctime": 20.60262379868827, "energy": -620.13772384, "forces": {"__ndarray__": [[84, 3], "float64", [0.175258, -0.180093, -0.128117, -0.201572, 0.245322, 0.126488, 0.0985, 0.0128, 0.140702, 0.014628, 0.088912, 0.068287, 0.305057, 0.002584, 0.043908, 0.347939, -0.136397, 0.050491, 0.353407, 0.227178, -0.136968, 0.358218, -0.067484, 0.286822, 0.101326, -0.197859, -0.155363, 0.192146, -0.395812, -0.126937, 0.090451, 0.053911, -0.316942, 0.204392, -0.197303, -0.009184, -0.085617, -0.132995, 0.118034, 0.103095, 0.069657, 0.098443, 0.239402, 0.232047, 0.050408, 0.10978, 0.239203, -0.230117, -0.123343, 0.003272, 0.241831, -0.18215, 0.129704, -0.176157, -0.177728, 0.017343, 0.20362, -0.064596, 0.164622, -0.273151, -0.408952, -0.065768, -0.042516, 0.10595, -0.006869, 0.036798, -0.064848, 0.125141, 0.038612, 0.02726, 0.183752, -0.227168, -0.120488, 0.018023, -0.172833, -0.125988, -0.232852, 0.099654, -0.220241, -0.101748, -0.135237, -0.277065, -0.113518, -0.234425, -0.147208, -0.085364, 0.101246, 0.274863, -0.017528, -0.048696, -0.188725, 0.343792, 0.128905, -0.068899, 0.220757, -0.175319, -0.264471, 0.212193, 0.423068, -0.194817, 0.266881, 0.135143, -0.02662, -0.151601, -0.032523, -0.063274, -0.53231, -0.480855, -0.50991, 0.003976, -0.210774, -0.148399, 0.135948, -0.074599, 0.016688, 0.16079, 0.079512, 0.33821, -0.021383, 0.289877, -0.099472, -0.230606, -0.049214, 0.001038, 0.101102, 0.037376, -0.007101, 0.006503, 0.27303, -0.15711, 0.373874, 0.113964, -0.119981, 0.227711, 0.46242, 0.209037, 0.039918, -0.053558, 0.121042, 0.035467, 0.237213, -0.1666, -0.048738, -0.227004, 0.034837, -0.502167, -0.356787, 0.016261, 0.091303, 0.069096, 0.316259, 0.34633, -0.094785, -0.224545, 0.315259, 0.251635, -0.066471, 0.023401, 0.269694, -0.131758, -0.311231, -0.357086, 0.017731, 0.194492, -0.291893, 0.183287, -0.022134, 0.112437, 0.140112, -0.362748, -0.317469, -0.022891, -0.171968, 0.352632, -0.18585, -0.015663, -0.048393, 0.109994, -0.288907, -0.159442, -0.116823, 0.478519, -0.016083, -0.28192, 0.399297, 0.035452, -0.027939, 0.341356, 0.578026, -0.22377, -0.385047, -0.142531, 0.03677, 0.188439, -0.379643, -0.180235, 0.099591, 0.019835, -0.022955, 0.059338, 0.016331, -0.138858, 0.023577, -0.034845, -0.121669, 0.18548, 0.398207, 0.492525, -0.118423, -0.259385, -0.001464, -0.381872, -0.173696, 0.208444, -0.323475, 0.024666, 0.167431, -0.272196, 0.138474, 0.378984, -0.077232, -0.11307, 0.203757, -0.188093, -0.310508, -0.072341, -0.034752, 0.129544, 0.113688, -0.081749, 0.063837, -0.009418, -0.124571, 0.059008, 0.119255, 0.057762, 0.341779, -0.160097, -0.434008, 0.115719, -0.074111, -0.045775, -0.041977, -0.205507, 0.087051, 0.017542, -0.054426, -0.005138, 0.182518, 0.211197, 0.229804, -0.247033]]}, "free_energy": -620.13910977, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977200649597, "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", [5.53982, 10.58182, 10.14705, 3.28069, 8.02915, 8.17073, 3.97199, 9.14279, 9.88365, 5.20848, 10.87814, 6.25041, 5.63754, 11.55148, 8.21986, 3.59924, 9.4357, 6.56656, 7.76817, 12.0638, 8.14759, 4.46899, 7.43042, 11.14652, 3.97562, 8.14094, 4.82672, 8.22573, 11.37638, 10.22821, 5.62769, 9.4502, 4.02638, 3.72884, 5.91023, 9.71294, 6.83388, 7.91557, 2.82706, 10.41412, 10.82317, 9.98492, 5.02698, 4.11386, 10.2948, 8.92258, 8.7267, 2.9702, 10.66371, 9.12787, 11.4534, 5.25084, 3.00502, 8.3591, 9.93414, 6.67821, 3.00333, 7.36215, 2.31681, 8.81796, 12.25198, 8.0663, 10.21502, 11.89543, 5.87361, 10.44753, 11.71154, 6.79388, 4.30891, 8.41793, 2.25034, 6.88707, 5.94429, 9.81724, 9.44282, 4.37526, 8.12315, 8.06345, 4.86865, 8.68546, 9.44425, 5.68877, 10.0283, 6.77303, 6.21074, 10.61596, 8.11332, 4.56494, 8.92348, 6.75229, 7.77021, 10.96668, 8.1459, 6.6913, 9.56963, 5.77122, 7.30784, 9.49692, 9.97041, 5.19231, 7.37703, 10.31324, 4.88167, 8.0408, 5.44846, 4.74027, 6.68091, 8.08335, 8.34152, 10.49118, 9.55334, 6.09887, 8.72706, 4.71109, 4.79102, 6.11307, 9.45394, 6.60626, 7.30943, 10.74108, 5.2004, 6.61412, 5.72049, 7.56252, 8.41053, 10.72712, 7.99299, 9.90179, 5.78955, 8.55412, 10.42278, 7.01234, 4.96047, 5.93984, 6.97208, 7.13856, 7.86132, 3.88817, 9.82113, 9.97209, 9.62122, 5.62013, 4.76525, 9.62014, 8.92136, 7.94831, 10.95072, 9.81901, 9.89715, 7.07956, 8.98415, 9.1586, 5.05066, 7.39355, 6.17443, 10.77087, 6.17235, 5.85102, 5.09804, 5.67247, 4.68142, 7.05634, 8.69243, 8.25644, 3.93136, 10.1449, 8.72438, 10.57263, 7.21862, 6.45297, 4.36584, 10.3954, 9.5252, 8.31026, 7.02236, 4.97731, 10.12232, 5.89192, 3.90263, 8.30616, 8.8072, 6.55176, 10.90431, 10.10662, 9.12965, 5.8612, 6.44133, 4.63122, 5.89336, 8.49115, 5.94226, 4.43686, 11.15704, 8.39198, 8.39671, 9.55456, 6.91527, 4.01991, 7.39825, 3.35411, 8.41862, 11.24359, 7.83985, 9.79347, 7.97826, 4.23135, 9.48297, 9.76464, 5.70916, 10.32753, 10.99815, 8.05458, 5.93361, 7.74159, 4.08712, 5.89532, 8.74455, 4.75703, 5.20621, 11.42612, 7.64946, 7.1922, 11.08196, 6.27046, 9.81812, 9.36048, 4.60393, 9.58213, 10.82732, 6.88252, 4.97063, 8.28905, 3.32958, 7.10866, 10.87119, 5.73022, 5.97412, 11.14024, 5.57445, 8.44011, 9.67249, 3.99387, 7.22344, 10.21796, 4.47085, 8.40986, 9.97353, 4.68033, 5.99526, 11.39602, 6.19696, 7.23728]]}, "stress": {"__ndarray__": [[6], "float64", [0.00039857028976065314, -0.001072709448938178, -0.0010189013987639383, -0.0001230638354350402, -1.3799976677327885e-05, -0.0006265476520926651]]}, "unique_id": "bbdf54a3fb75322baa11793edd0e785f", "user": "mse-gucc"}, "91": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [16.044812918, 0.047547076, -0.29135043, 0.048867011, 15.815095235, -0.375273395, -0.291844092, -0.374572524, 15.991870456]]}, "ctime": 20.60262382747897, "energy": -619.7186821, "forces": {"__ndarray__": [[84, 3], "float64", [-0.137168, 0.041018, -0.088025, -0.114898, 0.034724, 0.038149, -0.051783, -0.025025, 0.094797, -0.05253, 0.08966, -0.050446, -0.002834, 0.057077, -0.057135, 0.021266, -0.047864, -0.028029, -0.026432, 0.136957, 0.072456, -0.0196, -0.136691, -0.037989, -0.033796, 0.096754, -0.091001, 0.154141, 0.120755, -0.042139, 0.02483, 0.016524, -0.107566, -0.07016, -0.176402, 0.150733, -0.043551, 0.0212, -0.034299, 0.040038, 0.028828, 0.008188, 0.024597, -0.056053, 0.062399, -0.014366, -0.065964, -0.168954, 0.171232, 0.093726, -0.01176, 0.033121, -0.125583, 0.102812, 0.019589, 0.033448, 0.101656, -0.093834, -0.078562, -0.025503, 0.13749, -0.031121, 0.002662, 0.073904, -0.091868, -0.047069, 0.041849, -0.12313, -0.034334, 0.003719, -0.015206, -0.021316, -0.130736, 0.098594, 0.061714, 0.00644, 0.001446, 0.000671, 0.077711, -0.167752, 0.018337, 0.041325, -0.044833, 0.066685, 0.027788, 0.136479, -0.039336, -0.055818, -0.007538, -0.038927, -0.054012, -0.089194, -0.006523, 0.011594, -0.075144, 0.0079, -0.018524, -0.044035, 0.043366, -0.039458, 0.029215, 0.080684, 0.022801, 0.02147, 0.077322, 0.020507, -0.027668, 0.049103, 0.127717, 0.164609, 0.123022, 0.078516, -0.061545, -0.108385, 0.192454, -0.076044, -0.053075, 0.046549, -0.020557, -0.039065, 0.029833, 0.097526, -0.105519, -0.065021, 0.032339, -0.080147, -0.061383, 0.015046, 0.134288, 0.029334, -0.031846, -0.046977, 0.003814, 0.022227, 0.010207, -0.044135, 0.015879, -0.004328, 0.053162, 0.039412, -0.006975, -0.067515, -0.011797, 0.073826, 0.015608, -0.000296, -0.135322, -0.044451, -0.040907, 0.120511, 0.103247, -0.106318, 0.155925, -0.011878, -0.013083, -0.033536, -0.057766, 0.001892, -0.118115, 0.049949, -0.016287, -0.017189, -0.039909, -0.112441, -0.114606, -0.004464, 0.014489, -0.041954, 0.046035, -0.014467, 0.101256, -0.020315, -0.115117, -0.037949, 0.106971, 0.167433, -0.09433, 0.008161, 0.031182, 0.11287, -0.051812, -0.009936, -0.089902, 0.025679, -0.111265, 0.056954, 0.064478, 0.050616, -0.008586, -0.066877, -0.057875, -0.152645, 0.101296, 0.068856, 0.011064, 0.000504, -0.001648, 0.104162, 0.061544, 0.111, -0.009856, 0.068673, -0.070775, -0.015024, 0.041888, 0.006088, 0.076215, 0.042504, 0.276145, -0.022358, -0.181446, -0.001766, -0.097896, -0.009282, 0.055338, 0.108339, 0.124732, 0.160741, -0.075088, -0.071289, -0.198924, 0.099983, -0.179018, -0.050449, -0.073856, -0.309248, -0.159842, -0.025601, -0.051154, 0.043645, 0.149211, -0.201455, 0.022486, 0.06537, 0.022157, 0.141192, 0.021165, -0.15284, -0.18239, 0.107191, 0.03957, 0.129866, -0.231697, 0.273532, 0.168395, 0.112177, -0.148358, -0.183787, 0.12494, 0.087267, 0.184712, -0.137977]]}, "free_energy": -619.72071228, "key_value_pairs": {"perms_num": 1}, "mtime": 25.59097720305341, "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", [5.48561, 10.84169, 10.43118, 3.17266, 8.52499, 8.35634, 3.95321, 9.38116, 10.15851, 4.94033, 11.46111, 6.66126, 5.56054, 11.98657, 8.62183, 3.51882, 9.87328, 6.75808, 7.71903, 12.54002, 8.46589, 4.66362, 7.6333, 11.32682, 3.92036, 8.58364, 4.98556, 8.12651, 11.63385, 10.547, 5.42562, 10.09049, 4.12705, 3.79067, 6.13514, 9.79032, 6.93398, 8.99311, 2.94463, 10.23752, 11.01721, 10.55418, 5.01393, 4.30465, 9.8161, 6.5302, 6.76907, 2.98339, 11.24135, 11.3071, 8.56768, 6.76217, 4.44622, 11.25253, 8.68327, 6.08709, 2.91297, 12.58072, 9.48959, 8.62457, 9.85006, 7.97958, 3.03583, 7.18862, 2.78077, 8.16646, 11.98507, 8.45202, 10.50305, 8.27784, 3.25643, 10.06109, 5.86273, 10.1457, 9.65613, 4.26702, 8.52835, 8.22178, 4.82206, 8.98934, 9.6202, 5.51849, 10.59219, 7.01488, 6.0965, 11.05705, 8.3976, 4.4926, 9.39895, 6.9394, 7.64983, 11.44299, 8.44282, 6.50854, 10.29599, 5.93565, 7.22391, 9.81172, 10.13725, 5.2373, 7.63497, 10.38274, 4.84181, 8.61206, 5.58859, 4.64826, 7.09074, 8.13498, 8.22641, 10.85093, 9.77452, 5.94955, 9.43357, 4.83946, 4.79931, 6.43435, 9.47295, 6.67653, 7.51786, 10.72769, 5.27342, 7.21053, 5.78543, 7.53864, 8.66808, 10.75714, 7.81569, 10.58258, 6.0382, 8.43617, 10.97243, 7.28062, 4.98874, 6.48601, 6.99089, 7.06262, 8.63972, 3.97921, 9.74307, 10.35562, 9.82646, 5.69812, 5.0877, 9.45498, 8.91696, 8.2112, 10.84119, 9.74765, 10.54972, 7.28633, 8.82312, 9.90374, 5.23474, 7.45624, 6.37985, 10.74806, 6.19789, 6.5109, 5.04574, 5.76211, 5.25456, 6.96279, 8.48923, 8.91849, 4.38154, 9.92077, 8.93257, 10.3013, 7.00461, 7.06193, 3.92769, 10.60153, 10.41936, 8.50146, 7.00265, 5.01756, 10.34746, 6.19606, 4.66882, 8.09257, 8.85413, 6.75981, 10.82751, 10.03863, 9.88803, 6.0356, 6.51926, 5.27912, 5.72623, 8.50995, 6.50597, 3.91857, 11.55005, 9.12587, 8.47243, 9.44843, 7.79535, 4.04744, 7.46677, 3.84701, 8.11552, 11.17004, 8.2707, 9.7776, 8.12777, 4.20654, 9.52831, 9.85828, 6.04329, 10.20343, 10.90388, 8.81133, 5.96135, 7.77737, 4.71317, 5.6736, 8.79345, 5.44529, 4.95302, 11.47913, 8.32951, 7.19635, 10.93814, 6.78192, 9.55476, 9.45959, 4.91418, 9.40074, 10.55536, 7.69965, 5.08676, 8.32756, 4.13761, 6.88983, 10.79726, 6.55301, 5.83591, 11.10047, 6.17328, 8.3155, 9.62614, 4.61727, 6.97082, 10.1931, 4.99637, 8.22556, 9.93018, 5.41734, 5.75355, 11.38284, 6.93896, 7.14193]]}, "stress": {"__ndarray__": [[6], "float64", [6.730843441352506e-05, -1.8019236846424968e-05, 1.1141093789701617e-05, 4.1343756449850696e-05, -2.484120632101537e-05, -5.3252555862035957e-05]]}, "unique_id": "d9a7897d6d147b7567ef71b8abf24d18", "user": "mse-gucc"}, "92": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [19.469850621, 0.080914653, -0.014024031, 0.080973909, 19.267154793, -0.087436821, -0.013992362, -0.087425503, 19.272646337]]}, "ctime": 20.60262385612821, "energy": -621.69515043, "forces": {"__ndarray__": [[84, 3], "float64", [0.01199, -0.025456, 0.000832, 0.030492, -0.006012, 0.012995, -0.02315, 0.026621, 0.022177, 0.021128, -0.017918, 0.007391, 0.016273, -0.033387, 0.019405, 0.020075, 0.028365, 0.019208, 0.005968, 0.035608, 0.005118, 0.012735, 0.009166, -0.019421, -0.021421, 0.006321, -0.005638, -0.021819, 0.009491, 0.040673, -0.023249, 0.039902, 0.001507, -0.060783, -0.007797, 0.03011, -0.000819, 0.006102, -0.058734, 0.023171, -0.002325, 0.031804, -0.002733, -0.018091, 0.003359, -0.001994, -0.013923, -0.020659, 0.001588, -0.022753, 0.021158, -0.004353, 0.015992, -0.011439, 0.009118, -0.017791, 0.014962, 0.05246, -0.003465, 0.021271, 0.020239, -0.014136, 0.007732, 0.008763, -0.032104, -0.014642, 0.010973, -0.013573, -0.003798, 0.045279, -0.03779, 0.049421, -0.062113, 0.036625, 0.046987, 0.02615, 0.019833, -0.067552, 0.011013, -0.005907, 0.016704, -0.036586, 0.037871, 0.03313, -0.051929, 0.001281, -0.046984, -0.04849, -0.022029, 0.013083, -0.028762, 0.007015, -0.049604, -0.042457, -0.041821, -0.129554, -0.010048, 0.035152, 0.051744, -0.039808, 0.070067, 0.024076, 0.010171, -0.01135, 0.001027, -0.012619, -0.02422, 0.058407, 0.05106, -0.076346, -0.03294, 0.031437, -0.009917, 0.046045, 0.061818, -0.043851, -0.061517, -0.058258, 0.014248, -0.016014, 0.05691, -0.078156, 0.046045, 0.053579, -0.010989, 0.02544, -0.033626, 0.050337, 0.009221, 0.024489, -0.076585, -0.091565, -0.026589, 0.017438, -0.061379, 0.039413, -0.032439, 0.024356, 0.024895, -0.064466, -0.008141, 0.072959, -0.026615, 0.026808, -0.086166, -0.01938, 0.04344, 0.04194, -0.017257, -0.023, -0.00252, 0.065107, 0.08405, 0.093518, -0.030144, -0.029473, -0.034301, -0.005624, 0.033818, -0.118667, 0.079999, -0.003821, 0.081098, -0.076669, -0.022259, 0.055083, 0.130785, -0.038465, 0.01456, 0.020891, -0.006756, 0.019788, 0.05001, -0.040317, -0.028516, -0.003967, 0.004768, -0.003114, 0.005637, 0.009499, -0.113462, -0.024642, 0.053858, -0.079464, 0.082266, 0.003952, 0.084763, -0.012174, -0.052054, -0.027693, 0.082777, -0.056415, -0.042834, -0.003694, 0.039198, -0.09201, 0.085501, -0.025565, 0.016047, -0.005865, 0.169151, 0.015845, 0.029631, -0.01209, -0.050244, 0.017902, -0.052334, 0.0487, -0.063543, -0.059479, 0.032049, -0.010212, 0.037058, -0.07042, -0.019241, 0.016192, -0.066798, -0.05181, 0.046972, -0.031198, 0.002172, -0.01944, -0.018894, -0.064181, 0.026522, -0.04087, 0.076075, -0.053639, 0.087973, -0.021377, 0.003386, 0.101313, 0.024158, -0.148749, 0.047984, 0.025762, -0.045082, 0.034839, 0.018805, 0.04674, -0.14625, -0.072146, -0.115545, 0.114314, 0.05951, 0.094832, 0.013741, -0.029326, 0.024249, 0.007322, -0.001963, 0.034183]]}, "free_energy": -621.69515043, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977205549297, "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", [7.24842, 12.85985, 12.28667, 4.98094, 10.37061, 10.42114, 5.80427, 11.30999, 12.16649, 6.64712, 13.26522, 8.51113, 7.28967, 13.91952, 10.42228, 5.24697, 11.65681, 8.75805, 9.41055, 14.53123, 10.22856, 6.56411, 9.609, 13.36662, 5.61113, 10.37993, 6.98928, 10.00311, 13.76328, 12.29152, 7.10543, 11.81878, 6.04139, 5.73355, 8.02769, 11.95097, 8.56123, 10.69815, 4.87052, 12.09182, 13.13036, 12.26632, 7.00598, 6.25555, 12.00729, 8.22221, 8.42979, 4.97142, 13.05754, 13.35557, 10.19414, 8.82002, 6.50899, 13.39385, 10.45595, 8.01534, 4.87048, 14.34023, 11.50476, 10.50589, 10.13395, 5.25014, 12.0356, 10.85681, 6.21757, 6.10171, 14.57228, 10.51472, 8.54155, 12.18568, 6.07951, 12.13471, 7.66764, 12.1358, 11.56119, 6.07464, 10.38952, 10.24979, 6.66689, 10.92569, 11.60974, 7.24911, 12.42632, 8.91156, 7.84968, 12.99043, 10.24928, 6.23816, 11.21403, 8.92153, 9.39369, 13.42935, 10.23893, 8.21926, 12.09581, 7.82567, 9.06112, 11.87975, 12.03688, 7.13129, 9.61706, 12.4194, 6.54394, 10.39257, 7.5769, 6.48587, 8.9524, 10.20439, 10.04222, 12.92564, 11.57633, 7.63559, 11.18632, 6.77203, 6.71175, 8.36445, 11.57324, 8.58164, 9.56767, 12.72467, 6.9921, 8.9971, 7.79926, 9.41669, 10.75167, 12.67473, 9.51625, 12.44431, 7.87175, 10.16449, 12.92426, 9.07802, 6.77829, 8.31045, 9.06082, 8.7145, 10.36598, 5.90721, 11.58111, 12.45282, 11.56605, 7.6458, 7.05515, 11.60382, 10.80257, 10.32209, 12.72098, 11.47502, 12.52328, 9.04923, 10.50717, 11.75148, 7.06911, 9.38981, 8.4625, 12.76695, 7.90595, 8.28141, 7.06825, 7.58705, 7.10484, 9.05924, 10.13959, 10.65893, 6.30525, 11.77106, 11.0277, 12.03387, 8.68631, 8.78008, 5.90765, 12.4008, 12.46879, 10.20965, 8.98622, 7.06541, 12.45557, 8.14038, 6.64136, 10.23846, 10.7858, 8.90414, 12.7419, 11.71412, 11.77228, 7.81638, 8.30854, 7.10631, 7.83931, 10.21925, 8.28665, 5.91219, 13.33709, 11.1615, 10.21226, 10.97348, 9.53382, 6.28986, 9.4625, 6.18684, 10.22757, 12.7438, 10.3238, 11.31612, 10.0852, 6.2607, 11.6005, 11.78963, 8.19748, 12.10824, 12.58392, 10.70131, 7.73898, 9.58986, 6.58221, 7.80228, 10.6328, 7.04201, 6.8005, 13.53178, 10.34007, 8.86795, 12.74525, 8.92274, 11.34609, 11.57876, 6.79695, 11.55873, 12.17537, 9.5559, 7.00762, 10.17921, 6.16445, 9.02554, 12.6146, 8.37648, 7.75614, 13.01443, 8.15216, 10.12958, 11.58984, 6.56739, 8.99145, 12.20341, 6.97454, 10.16526, 11.82494, 7.23555, 7.74833, 13.27138, 8.82713, 8.94268]]}, "stress": {"__ndarray__": [[6], "float64", [3.162572674085047e-05, 8.650107497561607e-05, 1.5578806778204612e-05, 1.5241765285406918e-05, -1.3032271054844243e-05, -2.0097659385344093e-06]]}, "unique_id": "d1cf3a86b845b2a38503da3308f490d7", "user": "mse-gucc"}, "93": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [16.247566369, 0.588393263, -0.256536693, 0.589159357, 16.244934945, -0.043053574, -0.257098716, -0.042546073, 16.704544718]]}, "ctime": 20.6026238983429, "energy": -623.13503494, "forces": {"__ndarray__": [[84, 3], "float64", [-0.211587, -0.008414, -0.193334, -0.089765, 0.298701, -0.058014, -0.369823, 0.16202, 0.238359, -0.156824, 0.039659, 0.222801, -0.226559, 0.541969, 0.182248, -0.41361, 0.382586, -0.21809, -0.179316, 0.138, -0.098974, -0.164045, -0.005292, 0.197031, -0.067505, -0.085886, 0.215228, -0.143618, -0.186049, 0.314977, -0.419626, -0.092916, -0.563845, -0.100161, 0.129185, 0.174775, -0.50655, 0.650271, -0.267209, -0.007431, 0.319713, 0.054924, -0.300436, 0.06219, 0.013116, -0.184565, 0.122161, -0.373266, -0.003091, 0.207575, 0.220638, -0.018844, 0.050586, 0.062833, -0.12238, -0.035531, 0.117313, -0.17508, 0.289318, 0.125884, -0.103014, 0.10877, -0.113619, -0.01912, 0.234054, -0.044686, -0.093473, -0.136032, 0.151485, 0.007963, 0.203277, -0.112399, 0.101546, -0.16967, -0.133996, 0.116556, -0.142118, 0.194437, 0.089169, -0.314111, 0.044698, 0.254641, -0.24083, 0.203407, -0.01813, 0.57064, 0.149379, -0.287813, -0.026541, -0.185576, 0.249617, -0.321924, 0.054783, -0.077226, 0.338131, -0.432369, -0.047861, -0.059623, 0.58562, 0.170718, 0.073146, -0.172696, -0.125955, 0.006879, 0.102315, 0.008361, -0.443613, 0.724471, 0.053396, 0.115679, -0.045352, -0.140889, -0.004316, -0.380391, -0.140045, -0.380963, -0.254087, 0.027601, 0.012326, -0.272264, -0.362673, 0.15673, 0.237454, 0.02221, 0.383897, 0.119034, 0.244108, 0.04183, -0.427193, 0.251221, 0.301857, -0.049733, 0.289492, -0.403469, -0.005526, -0.058892, 0.318074, -0.253684, -0.216624, 0.147346, 0.403524, 0.005468, -0.136923, -0.166749, 0.047897, 0.034433, 0.025112, 0.020602, -0.254945, -0.018791, -0.031362, -0.173559, -0.207867, 0.03089, 0.357924, 0.160093, 0.280015, 0.07873, -0.050107, 0.02412, -0.124631, 0.342476, -0.279752, -0.302251, -0.02543, -0.124521, 0.087061, -0.3004, 0.119739, -0.081324, -0.161383, 0.044494, -0.05777, -0.250855, -0.273539, -0.141605, 0.139971, -0.07512, 0.187409, 0.37635, 0.250656, -0.060027, -0.069129, 0.310123, 0.028455, 0.198297, 0.054747, -0.052404, 0.023053, -0.331559, 0.265106, -0.285522, 0.215826, 0.070155, 0.252813, 0.086912, -0.398763, -0.062809, 0.321587, -0.080939, 0.086402, 0.02474, -0.029159, -0.462835, -0.424828, -0.113991, 0.159905, -0.025642, -0.004368, 0.360901, 0.49341, 0.148049, -0.220641, -0.456115, -0.490372, -0.291412, 0.111579, -0.495939, -0.624744, 0.375467, 0.085469, 0.150773, 0.29917, 0.087148, 0.209855, 0.345976, -0.1992, 0.416871, 0.149872, 0.111701, -0.144332, -0.103147, -0.303911, -0.142159, 0.282525, 0.12109, -0.346785, 0.336763, -0.023046, 0.559771, 0.348761, -0.060218, -0.017331, 0.10775, -0.656782, -0.287758, 0.565909, -0.314291, 0.180366, 0.536524, -0.455582, 0.039601]]}, "free_energy": -623.13503494, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977208455474, "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", [6.06609, 11.35769, 10.9669, 3.74267, 8.75399, 8.88345, 4.43337, 9.92114, 10.64278, 5.55349, 11.83272, 6.92919, 5.85484, 12.43784, 9.00626, 3.96095, 10.24334, 7.33417, 8.06068, 13.02202, 9.31157, 4.97854, 7.93953, 11.5733, 4.7019, 9.37448, 5.3435, 6.7894, 8.22808, 12.86054, 4.39026, 7.15475, 5.56787, 7.7612, 10.22145, 12.50929, 7.67603, 12.22879, 5.68786, 9.01995, 13.12596, 7.26992, 4.00429, 6.46802, 7.65232, 6.79045, 9.285, 3.81472, 10.35642, 12.07432, 10.55063, 5.61779, 5.32873, 10.81222, 9.7957, 9.17984, 12.8822, 9.61972, 11.53809, 4.62468, 5.24783, 4.57945, 7.18188, 9.03271, 9.75441, 3.4742, 11.29258, 10.36097, 11.7429, 6.15851, 3.91916, 9.07378, 6.33327, 10.68657, 10.12078, 4.81892, 8.9865, 8.75285, 5.3123, 9.5444, 10.1316, 5.97823, 10.98881, 7.51133, 6.46676, 11.55945, 8.84467, 4.94908, 9.82802, 7.48702, 7.98499, 12.02478, 8.84484, 7.07796, 10.51185, 6.64025, 7.73811, 10.30528, 10.44589, 5.80233, 8.25342, 10.9179, 5.32717, 9.00413, 6.18624, 5.41385, 7.62918, 8.65275, 8.62242, 11.07825, 9.82941, 6.7001, 9.49306, 5.88922, 5.88422, 7.21809, 9.83502, 7.09492, 8.28187, 11.81426, 5.25162, 7.44306, 6.15788, 8.00557, 9.5355, 11.68478, 8.14524, 11.44955, 6.27422, 8.80438, 12.08062, 7.51439, 5.05993, 6.73955, 7.52923, 7.39429, 9.00976, 4.6845, 10.08183, 11.10643, 10.11038, 6.33301, 5.82753, 10.13428, 9.49007, 9.08854, 11.82992, 10.1073, 11.32266, 7.59228, 9.25439, 10.82531, 5.37977, 8.04668, 7.15668, 11.46062, 6.51108, 6.83007, 5.62219, 5.90069, 5.41369, 7.48288, 8.86196, 9.54064, 4.53787, 10.58872, 9.91787, 11.02248, 7.46736, 7.52312, 4.8929, 10.72402, 10.92119, 8.76802, 7.70849, 6.02002, 10.74914, 6.5655, 4.9233, 8.84667, 9.38096, 7.62735, 11.47142, 10.32915, 10.60862, 6.38927, 6.88593, 5.70618, 6.38602, 8.82558, 7.14426, 4.93253, 11.52707, 9.76448, 8.78302, 9.65258, 8.30969, 4.87663, 8.07266, 4.82992, 8.80186, 11.36383, 9.07611, 10.03404, 8.68279, 5.3426, 9.98594, 10.3534, 6.95694, 10.75351, 11.14453, 9.5015, 6.38276, 8.21088, 5.31589, 6.42385, 9.18366, 6.03477, 5.69414, 11.75942, 9.0753, 7.58323, 11.35357, 7.70017, 10.00299, 10.00219, 5.80864, 9.99542, 10.80968, 8.31578, 5.60593, 8.82291, 4.85027, 7.65269, 11.19761, 7.16893, 6.3851, 11.58769, 6.97625, 8.77665, 10.18146, 5.31931, 7.63986, 10.77169, 5.80539, 8.80371, 10.39878, 6.03182, 6.41138, 11.79349, 7.65659, 7.58813]]}, "stress": {"__ndarray__": [[6], "float64", [-0.004432607434038024, -0.004015493620664372, -0.0037533003053042678, 0.0001353284008674008, -9.824135364140249e-06, 0.001260298005716599]]}, "unique_id": "c4dd78f7cd6bd76fcfa943f72d6c8e90", "user": "mse-gucc"}, "94": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [17.470064078, 0.189807639, 0.25338244, 0.189530817, 17.974178806, 0.34514135, 0.253050893, 0.34494943, 18.142352811]]}, "ctime": 20.602623927008654, "energy": -622.49230918, "forces": {"__ndarray__": [[84, 3], "float64", [-0.050195, 0.123553, 0.1235, -0.424165, -0.196111, 0.096308, 0.164656, -0.037056, -0.22475, -0.244169, 0.354446, -0.283848, -0.03008, -0.015901, -0.078498, 0.416986, -0.303993, 0.018578, 0.047208, 0.464873, 0.268135, -0.626626, -0.129291, 0.555375, -0.333502, -0.039806, -0.360991, 0.066275, 0.06141, -0.215359, 0.056875, -0.128317, -0.005141, 0.104755, -0.012983, -0.084211, -0.065946, 0.357601, -0.397858, -0.074855, -0.10198, -0.003223, -0.206576, -0.154328, -0.014322, 0.207519, -0.07008, -0.020942, -0.012924, -0.288007, -0.136904, 0.13649, 0.081569, -0.12779, -0.123925, 0.0643, 0.128827, -0.063626, -0.030968, 0.183855, -0.086244, -0.036638, -0.108859, 0.134012, -0.180895, 0.0381, 0.425286, 0.205095, 0.030428, 0.071984, -0.270498, 0.189822, -0.205364, 0.125744, -0.096609, 0.047423, 0.769927, 0.003174, 0.098946, -0.272316, 0.168847, -0.234021, -0.201643, 0.391578, 0.460691, -0.249412, -0.012133, 0.277598, 0.090654, -0.221237, -0.073939, -0.397617, -0.435349, 0.036724, 0.357107, 0.190965, -0.226779, 0.124066, -0.054078, 0.470372, 0.200891, -0.328947, 0.1655, 0.137839, 0.327895, -0.241343, 0.016585, -0.083853, -0.117116, 0.140376, -0.141242, -0.293458, -0.038372, 0.126424, 0.063478, -0.232123, 0.009257, -0.172911, -0.07887, -0.016945, -0.019664, 0.048741, -0.058615, 0.25833, -0.07423, 0.259824, -0.154076, -0.009107, 0.510945, -0.065674, -0.283723, 0.284685, 0.279646, 0.227867, -0.12355, -0.269216, -0.359804, -0.221312, 0.131138, 0.732536, 0.337607, -0.117236, -0.029627, 0.283836, -0.279301, -0.13956, 0.290922, 0.369165, 0.000663, -0.174739, -0.060441, 0.275945, -0.045745, 0.03223, 0.078251, -0.118096, 0.089537, 0.21024, -0.254066, 0.159675, -0.171994, -0.015355, 0.080468, 0.295787, -0.106635, 0.043026, 0.099698, 0.315177, -0.031346, 0.074615, 0.124885, -0.396954, -0.564206, -0.262928, 0.523851, 0.197247, -0.386855, -0.374264, -0.184036, -0.207697, 0.055684, 0.152564, 0.248163, -0.078484, 0.072854, -0.196449, -0.325711, -0.269577, 0.35764, 0.218846, 0.033855, 0.083607, 0.167987, 0.012114, 0.49996, 0.020254, -0.297271, -0.230882, -0.183378, -0.257096, -0.326106, 0.158798, 0.071015, -0.307149, -0.40041, -0.242754, 0.232984, -0.166195, -0.143518, 0.093838, -0.145063, -0.162501, -0.118084, -0.386554, 0.181531, 0.198916, 0.013133, 0.19227, 0.077207, 0.081259, -0.112807, -0.068827, -0.023743, 0.158119, 0.58342, 0.177012, 0.385817, 0.065779, 0.102043, 0.495736, 0.007976, 0.250513, 0.114405, -0.308739, -0.27926, -0.562343, -0.261913, 0.32177, 0.030212, -0.634268, 0.022439, 0.06851, -0.03773, 0.200736, -0.263528, 0.051612, 0.145234, -0.357626, 0.231306, 0.309179, 0.065884, -0.072532]]}, "free_energy": -622.49230918, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977210690156, "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", [6.65957, 12.31333, 12.17671, 4.32213, 9.828, 10.15687, 5.07363, 10.84336, 11.99005, 6.10245, 12.83151, 8.27168, 6.56633, 13.48706, 10.29434, 4.51705, 11.30439, 8.58785, 8.77311, 13.8993, 10.53016, 5.65366, 8.81234, 12.76068, 5.24663, 10.41217, 6.64091, 7.3655, 9.17553, 14.1027, 4.79716, 8.25199, 6.81954, 8.63886, 10.98234, 13.76398, 8.47072, 13.15026, 6.79151, 9.57388, 14.14626, 8.48938, 4.69623, 7.27987, 8.85342, 7.53319, 10.53444, 5.00246, 10.95736, 12.6973, 12.00178, 6.11388, 6.18414, 11.68151, 11.64602, 13.32706, 8.36984, 8.77516, 7.46642, 13.99482, 6.35698, 7.06281, 5.75087, 7.74206, 8.30618, 4.5948, 12.44276, 12.71086, 10.30726, 8.02239, 5.78415, 12.83503, 6.9704, 11.63998, 11.36021, 5.401, 9.94376, 10.01963, 5.93815, 10.48447, 11.40078, 6.58775, 11.97875, 8.75218, 7.11353, 12.55801, 10.08787, 5.50796, 10.81922, 8.74303, 8.68633, 12.92302, 10.05423, 7.63485, 11.52907, 7.79821, 8.3634, 11.23741, 11.68795, 6.46752, 9.15383, 12.13565, 5.89109, 9.98726, 7.41575, 5.97349, 8.58614, 9.89443, 9.27925, 11.92063, 10.99459, 7.26622, 10.47349, 7.07765, 6.53529, 8.16195, 11.02637, 7.73301, 9.1416, 13.06122, 5.75219, 8.43516, 7.3313, 8.6794, 10.35954, 12.84452, 8.82527, 12.37194, 7.46955, 9.49617, 13.0689, 8.69934, 5.69801, 7.71059, 8.71573, 8.00923, 10.02853, 5.86975, 10.73493, 11.85805, 11.29423, 6.96149, 6.74458, 11.22451, 10.05301, 9.79486, 12.57984, 10.99211, 12.50695, 8.71562, 9.84323, 11.462, 6.85811, 8.66998, 7.84347, 12.97139, 6.8902, 7.66348, 6.49853, 6.78488, 6.67705, 8.69275, 9.45886, 10.37729, 6.08725, 11.01234, 10.50252, 11.88159, 7.98101, 8.47082, 5.6569, 11.66973, 11.9925, 10.05412, 8.22684, 6.58272, 12.12225, 7.36162, 6.21827, 9.8699, 10.02369, 8.38926, 12.56737, 11.02874, 11.4726, 7.60708, 7.50799, 6.70344, 7.48084, 9.42245, 8.06369, 5.96445, 12.26305, 10.58455, 9.94276, 10.26289, 9.22491, 6.07032, 8.69734, 5.77774, 9.87598, 11.979, 9.8195, 11.12656, 9.3017, 6.12165, 11.11761, 11.00483, 7.69045, 11.87517, 11.8731, 10.3718, 7.54841, 8.80797, 6.20036, 7.43708, 9.80951, 6.92916, 6.66018, 12.49944, 9.8982, 8.77698, 11.98428, 8.40514, 11.12104, 10.62223, 6.49738, 11.10977, 11.48514, 9.2169, 6.78288, 9.41267, 5.74257, 8.65636, 11.87517, 8.04817, 7.5044, 12.22628, 7.70129, 9.91273, 10.78923, 6.15774, 8.6511, 11.36708, 6.54751, 9.86618, 11.03225, 6.9259, 7.44256, 12.4682, 8.44615, 8.75056]]}, "stress": {"__ndarray__": [[6], "float64", [-0.0007012585163294876, -0.0007422028161952819, -0.0007062704481575719, -0.0001328754877809287, -0.0002751631713236893, -2.7961960883956997e-06]]}, "unique_id": "d36b9842b1adbd498bae0b392bbb259c", "user": "mse-gucc"}, "95": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [18.830762904, 0.10698707, -0.083327314, 0.106956328, 18.907976103, -0.086126998, -0.083329861, -0.08609944, 18.963470821]]}, "ctime": 20.602623956159217, "energy": -620.15105533, "forces": {"__ndarray__": [[84, 3], "float64", [0.01472, -0.003572, -0.030136, 0.049032, 0.016854, -0.002582, -0.03244, 0.054882, 0.020203, 0.014896, -0.057454, 0.016172, -0.041763, 0.04022, -0.003087, -0.039688, -0.000624, 0.013946, -0.028076, -0.016891, 0.00179, -0.030049, 0.022335, -0.042649, -0.030031, 0.03828, -0.004359, -0.060829, 0.046572, 0.121733, 0.050412, 0.033947, 0.062687, -0.011012, -0.007915, -0.088173, -0.051097, -0.03826, -0.008339, -0.026222, -0.000386, -0.019088, -0.019532, 0.008151, 0.058183, 0.023739, 0.005008, 0.079416, 0.00874, 0.007114, -0.019054, 0.014662, 0.013448, 0.016743, -0.011388, 0.014337, -0.029557, 0.029283, 0.023273, 0.008636, -0.035876, -0.02488, -0.042153, 0.01653, 0.032943, -0.013342, -0.025733, -0.013741, 0.030128, -0.046981, -0.01808, -0.038752, 0.014211, -0.024671, 0.056761, 0.008121, 0.003713, -0.030259, -0.011929, -0.004841, 0.0306, 0.150206, 0.109611, -0.034215, -0.025199, 0.027235, -0.078613, -0.079033, -0.07476, 0.025217, 0.063337, 0.014426, 0.000163, 0.054477, 0.160368, 0.178636, 0.018707, 0.031945, -0.078878, 0.051381, -0.026884, 0.022699, -0.009207, -0.110397, -0.067151, 0.008632, -0.003757, 0.006284, -0.052605, -0.11825, 0.137577, -0.014734, -0.103748, -0.057366, 0.008117, -0.019953, -0.009521, -1e-05, 0.072825, -0.190933, -0.073878, 0.062275, 0.002706, 0.089502, -0.006123, 0.085305, 0.018536, -0.009563, 0.010795, -0.173324, -0.039545, 0.022123, 0.014845, -0.028878, -0.024632, 0.016205, -0.080222, 0.040327, -0.085363, -0.012784, 0.01128, 0.053725, -0.012275, -0.014692, 0.020118, 0.058465, -0.016333, 0.138749, -0.119392, 0.00329, 0.002825, 0.004116, -0.127757, 0.044976, -0.12272, -0.020406, 0.057561, 0.056567, -0.09365, -0.055959, -0.099248, 0.072143, -0.042396, 0.087394, 0.031087, -0.092924, 0.083214, 0.097077, -0.04662, 0.020769, -0.079915, 0.107732, 0.036399, 0.018895, 0.035097, -0.093411, -0.002132, -0.007965, 0.034478, 0.063444, 0.035844, -0.054946, -0.047818, 0.035946, 0.024804, 0.037628, -0.087563, 0.027393, 0.022091, -0.075379, 0.119893, -0.087521, 0.006954, 0.026645, -0.133337, -0.030638, 0.042747, -0.045886, -0.074691, -0.001174, 0.055159, 0.099165, -0.026907, -0.039705, -0.112055, 0.022865, 0.076271, -0.056577, 0.016014, 0.058729, 0.038826, 0.078851, 0.077925, 0.035769, 0.043107, -0.156375, -0.02144, -0.163106, 0.079271, -0.041661, 0.15028, -0.004508, 0.110019, 0.104732, -0.03994, -0.120264, 0.023231, 0.146137, 0.009542, -0.045033, -0.080864, 0.0895, -0.103747, 0.075114, -0.022788, -0.099072, 0.056271, -0.010575, -0.09998, 0.108896, -0.08627, -0.116108, -0.01868, 0.171368, 0.030498, -0.071517, 0.222382, 0.111394, -0.019334, -0.052627, -0.040325, -0.12633]]}, "free_energy": -620.15105614, "key_value_pairs": {"perms_num": 1}, "mtime": 25.59097721473087, "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", [7.03113, 12.59921, 12.17455, 4.70744, 10.13724, 10.19188, 5.52214, 11.0959, 11.98476, 6.45099, 13.12103, 8.33278, 7.04793, 13.71801, 10.29374, 4.98215, 11.51749, 8.5774, 9.20647, 14.16436, 10.49809, 6.07067, 9.13879, 12.8706, 5.58932, 10.57106, 6.66787, 7.81193, 9.40081, 14.11483, 5.27388, 8.44192, 6.81695, 8.96876, 11.26224, 13.86648, 8.91232, 13.5462, 6.83639, 10.0739, 14.33449, 8.5296, 4.99496, 7.59876, 8.82471, 10.94057, 10.21096, 14.03182, 12.11781, 13.48317, 8.52597, 10.70182, 12.63773, 5.83532, 9.13407, 7.63494, 13.9572, 6.87527, 7.35861, 5.74369, 6.26243, 5.79988, 8.40589, 9.87617, 10.90053, 4.73059, 12.31345, 11.46042, 12.80755, 7.10465, 5.26059, 10.38857, 7.40394, 11.90348, 11.39404, 5.80571, 10.20794, 10.04346, 6.38549, 10.72715, 11.41874, 6.99635, 12.24923, 8.75282, 7.58232, 12.78174, 10.09482, 5.964, 11.05932, 8.74783, 9.13138, 13.15392, 10.0573, 8.02111, 11.8682, 7.72061, 8.80209, 11.54194, 11.79863, 6.88423, 9.41619, 12.17679, 6.3053, 10.22782, 7.43376, 6.29784, 8.79554, 9.93789, 9.72219, 12.22369, 11.07597, 7.63729, 10.78223, 7.01877, 6.86908, 8.37902, 11.09019, 8.17755, 9.40576, 13.08444, 6.19706, 8.65207, 7.37755, 9.11883, 10.65369, 12.95128, 9.24237, 12.67487, 7.43343, 9.94761, 13.25914, 8.70959, 6.0498, 7.92363, 8.75665, 8.52148, 10.09102, 6.15413, 11.09952, 11.89299, 11.11651, 7.60563, 7.17171, 11.16826, 10.60849, 10.12453, 12.98484, 11.40982, 12.65323, 8.7213, 10.34373, 11.91743, 6.5923, 9.1146, 8.13149, 12.96461, 7.348, 7.88639, 6.59782, 6.93871, 6.62019, 8.6996, 9.89446, 10.63633, 5.8025, 11.66274, 10.89614, 12.11506, 8.48532, 8.72682, 6.08471, 11.84154, 11.94191, 9.9736, 8.74266, 7.11311, 11.92219, 7.62868, 6.16413, 10.03076, 10.49885, 8.66613, 12.65709, 11.4599, 11.67485, 7.56207, 7.89189, 6.85983, 7.56881, 9.86424, 8.24945, 6.0413, 12.71476, 10.77116, 9.96662, 10.73281, 9.3845, 6.00467, 9.12208, 5.88562, 9.9608, 12.51975, 10.05673, 11.18888, 9.73691, 6.35259, 11.16412, 11.41674, 7.97976, 11.92851, 12.24506, 10.56778, 7.55422, 9.17714, 6.43352, 7.55879, 10.21328, 7.10976, 6.76114, 12.93173, 10.08734, 8.76622, 12.46456, 8.67733, 11.16833, 11.06926, 6.76965, 11.16811, 11.88776, 9.38194, 6.76008, 9.82667, 5.93062, 8.77646, 12.27269, 8.21981, 7.51171, 12.67935, 7.95372, 9.94409, 11.19867, 6.36241, 8.75281, 11.80907, 6.78598, 9.94711, 11.42635, 7.0903, 7.51704, 12.908, 8.65819, 8.74889]]}, "stress": {"__ndarray__": [[6], "float64", [3.256195310973296e-05, 6.280830633376323e-05, 1.886184057841921e-05, 5.079340126643795e-05, 1.1028746625435719e-05, -1.7114218023171893e-05]]}, "unique_id": "e9abfaee8de9d9a770ca1891ebd9d821", "user": "mse-gucc"}, "96": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [16.68670975, 0.133350182, 0.118524982, 0.133397742, 16.681782508, -0.026657345, 0.118609286, -0.026718012, 16.598827413]]}, "ctime": 20.60262398451745, "energy": -619.77411422, "forces": {"__ndarray__": [[84, 3], "float64", [-0.258473, -0.08594, -0.219094, 0.103795, 0.285397, 0.005384, -0.197193, -0.035045, 0.25378, -0.157141, -0.025411, 0.201816, 0.043013, 0.235009, 0.05588, -0.068684, 0.00884, -0.126273, 0.052009, -0.052591, -0.015348, 0.067842, -0.095874, -0.041902, 0.111599, -0.058369, 0.057307, -0.183372, -0.011762, 0.083765, -0.092063, 0.138312, -0.075413, 0.044825, -0.185121, 0.32901, 0.320525, 0.083724, -0.109358, -0.053538, 0.032693, 0.108579, -0.055742, -0.151669, -0.235127, 0.097615, 0.286315, -0.185452, -0.17907, -0.392105, 0.15059, -0.008615, -0.207159, -0.219265, -0.092255, 0.012709, -0.339677, 0.243929, 0.207223, 0.287765, 0.02733, -0.035844, 0.302079, 0.001494, 0.059767, -0.169841, 0.048978, 0.042769, 0.174861, -0.2064, -0.09238, -0.098424, 0.058812, 0.046924, 0.123284, -0.081574, -0.083751, -0.08721, 0.013344, 0.059543, 0.019857, -0.12091, 0.04158, -0.179186, 0.023559, 0.080442, 0.036946, -0.057464, -0.057281, -0.202697, 0.149386, 0.009241, -0.034156, 0.176819, 0.538106, -0.032584, 0.116048, -0.071577, 0.18289, 0.115437, -0.078076, 0.072438, -0.002281, -0.069394, -0.075289, 0.167167, -0.338661, 0.342893, -0.125983, -0.017608, -0.012959, -0.31729, -0.263019, -0.050187, -0.088005, 0.210507, -0.355211, 0.176163, -0.039961, 0.226117, -0.059121, -0.175682, -0.095017, 0.041984, 0.160031, 0.24741, -0.08038, 0.160936, -0.028917, 0.235663, 0.088216, 0.034722, -0.199951, -0.246597, -0.129569, 0.101964, 0.069381, 0.071044, 0.018124, -0.21236, 0.214675, 0.119501, -0.150117, 0.142191, 0.01805, -0.059003, 0.001388, 0.003053, -0.168705, 0.091017, 0.066588, -0.009626, -0.058185, -0.033183, 0.110661, -0.058165, 0.122796, 0.181356, -0.034331, 0.014761, -0.06905, -0.10405, -0.45267, -0.040912, -0.07027, -0.03144, 0.337177, -0.081849, -0.110202, 0.232622, -0.113661, -0.008696, 0.159245, 0.120307, -0.148025, -0.011491, 0.102646, -0.227099, -0.063279, -0.149899, -0.182079, 0.17877, -0.143275, -0.039897, -0.025208, 0.012252, -0.063987, 0.209451, -0.026536, -0.075894, -0.179137, 0.030769, -0.077361, 0.182184, -0.221173, 0.194114, 0.064933, 0.041199, 0.203112, 0.089512, -0.151515, 0.047841, -0.350731, 0.090405, -0.085873, 0.263338, 0.094982, 0.333581, -0.272031, -0.025803, 0.188831, 0.058124, -0.065068, 0.153605, -0.337036, -0.044951, -0.221367, -0.032571, 0.035384, 0.016805, 0.113225, 0.060903, 0.280731, 0.478534, -0.058049, 0.019235, 0.029676, 0.07083, -0.189792, -0.055784, -0.278958, -0.116752, -0.119686, 0.472286, -0.098698, -0.081015, -0.179217, 0.102228, -0.042128, 0.110648, 0.147685, -0.265341, 0.130574, 0.098576, -0.159113, 0.101592, 0.055024, -0.049859, -0.163311, 0.104977, 0.078588, -0.146042]]}, "free_energy": -619.77412645, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977218264133, "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", [6.35793, 11.46371, 11.19239, 3.83869, 8.98632, 9.17194, 4.66394, 10.09676, 10.92818, 5.73377, 11.99806, 7.20939, 6.13618, 12.60156, 9.26516, 4.09802, 10.51333, 7.62398, 8.35389, 13.07689, 9.48418, 5.14119, 8.09179, 11.84864, 4.66208, 9.58127, 5.63608, 6.99053, 8.34751, 13.0505, 4.28961, 7.38978, 5.84339, 8.09674, 10.21301, 12.57651, 7.83511, 12.27878, 5.88522, 9.16692, 13.21577, 7.40719, 4.11918, 6.66133, 7.92805, 10.06583, 9.05402, 12.89422, 11.20602, 12.46481, 7.33159, 9.70998, 11.52964, 4.81047, 8.26319, 6.59772, 12.99479, 5.75353, 6.24537, 4.70462, 5.30562, 4.78736, 7.38369, 7.20785, 7.50674, 3.64399, 11.9731, 11.73117, 9.26001, 7.46577, 4.96366, 11.76616, 6.56898, 10.7845, 10.32992, 4.9322, 9.15452, 9.02389, 5.50589, 9.66303, 10.3878, 6.16148, 11.12527, 7.75439, 6.71325, 11.69435, 9.06875, 5.06439, 10.01169, 7.747, 8.274, 12.07503, 9.02195, 7.18682, 10.63223, 6.81414, 7.94899, 10.33765, 10.59984, 5.96585, 8.32602, 11.14935, 5.36987, 9.18454, 6.39231, 5.47309, 7.78674, 8.89154, 8.8797, 11.07645, 9.96323, 6.74857, 9.64859, 6.01795, 5.97611, 7.30214, 10.05395, 7.28281, 8.28315, 11.99782, 5.23987, 7.62508, 6.33527, 8.24426, 9.47955, 11.76418, 8.3416, 11.48405, 6.46858, 9.06229, 12.15337, 7.66444, 5.17148, 6.93472, 7.7278, 7.63102, 9.04526, 5.07476, 10.25507, 10.72481, 10.078, 6.65096, 6.04462, 10.06601, 9.71778, 8.95241, 11.84504, 10.58086, 11.58807, 7.62727, 9.41963, 10.78512, 5.57462, 8.21651, 6.96081, 11.94327, 6.3359, 6.79485, 5.48272, 6.00723, 5.60348, 7.6488, 8.94217, 9.47618, 4.99022, 10.62225, 9.62766, 10.8388, 7.47528, 7.57983, 4.70827, 11.22568, 10.98707, 8.94354, 7.77452, 5.74088, 11.04756, 6.79423, 5.32243, 8.90584, 9.58422, 7.4706, 11.57949, 10.58984, 10.57791, 6.50619, 6.91257, 5.80184, 6.45506, 8.92149, 7.14057, 4.89117, 11.89228, 9.61367, 8.87548, 9.77163, 8.28935, 4.94962, 8.14506, 4.80224, 8.85429, 11.59234, 8.88342, 10.06687, 8.79945, 5.1389, 10.0835, 10.46447, 6.7983, 10.8117, 11.33039, 9.44145, 6.49235, 8.19686, 5.38341, 6.43721, 9.25135, 6.03147, 5.63422, 12.02758, 8.93337, 7.68634, 11.52179, 7.47961, 10.05984, 10.09759, 5.59481, 10.04572, 10.96353, 8.27037, 5.68681, 8.84162, 4.83572, 7.63292, 11.32323, 7.09924, 6.42192, 11.71278, 6.78144, 8.83087, 10.20482, 5.25531, 7.61679, 10.83386, 5.6305, 8.81343, 10.46673, 5.98416, 6.39715, 11.97167, 7.49777, 7.65316]]}, "stress": {"__ndarray__": [[6], "float64", [-0.0005890923558282395, -0.0002832084765869528, -0.0006795130985349103, -0.00028194769174352444, -6.642838162677552e-05, 1.629658032768119e-05]]}, "unique_id": "7ad4d975f0b3815d44d89def400144d3", "user": "mse-gucc"}, "97": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [17.196213611, 0.671255248, -0.394467388, 0.671034354, 16.447109965, -0.431387696, -0.394160901, -0.431442844, 16.753018538]]}, "ctime": 20.602624013939028, "energy": -619.61659023, "forces": {"__ndarray__": [[84, 3], "float64", [0.000448, -0.029281, -0.162825, -0.28159, -0.07529, -0.007904, 0.201991, -0.125271, -0.012615, -0.174089, 0.033783, -0.094835, 0.042595, -0.009929, 0.018047, 0.150028, -0.019838, 0.055398, -0.04757, -0.184393, 0.022709, -0.17019, -0.187808, 0.101654, 0.024006, -0.083122, 0.086836, -0.109621, -0.146287, 0.103439, -0.328674, -0.106927, -0.200869, 0.018446, 0.051963, 0.270148, -0.079053, 0.188179, -0.311946, 0.143963, 0.024199, 0.068997, -0.337803, -0.235499, 0.133346, 0.209289, 0.11009, 0.31688, 0.238527, -0.085425, 0.128385, 0.029525, -0.092963, -0.107057, -0.036682, -0.260078, 0.126665, -0.184737, -0.189243, -0.264054, -0.22053, -0.409721, 0.068394, -0.212911, 0.122363, 0.123919, -0.053597, 0.240411, -0.159677, -0.12693, 0.0244, 0.130237, 0.074558, 0.425527, 0.188517, -0.183071, 0.177377, 0.225928, -0.090834, 0.091205, -0.275215, 0.057782, 0.379279, 0.125683, -0.256081, 0.02092, 0.102867, -0.03285, 0.118915, 0.044648, -0.067704, -0.324345, 0.041871, -0.256935, -0.009167, 0.006261, 0.160962, 0.350623, -0.104196, 0.061913, 0.074363, -0.128924, 0.292437, 0.198044, -0.112661, -0.748214, 0.399226, -1.211544, 0.19451, -0.0328, 0.180233, 0.144997, -0.17194, -0.200153, 0.708613, -0.488119, 1.422417, -0.233416, 0.279925, -0.020332, 0.165372, 0.188573, 0.047758, 0.081052, 0.113103, -0.279124, 0.049352, -0.248809, 0.181551, -0.502906, -0.086889, -0.046734, 0.236541, 0.237818, 0.017779, 0.205179, 0.107768, -0.191748, 0.279534, 0.017939, -0.139114, -0.274334, -0.141066, -0.035415, 0.049545, 0.285534, -0.180041, -0.020144, 0.311075, 0.254441, -0.306302, 0.242624, -0.378774, -0.001866, -0.109992, -0.152648, 0.221202, 0.280765, -0.027996, 0.055447, -0.102577, 0.103828, 0.195144, -0.511221, -0.031459, -0.037031, 0.022524, -0.076548, 0.526218, 0.231264, 0.04685, 0.033346, -0.217003, 0.382844, 0.151204, 0.035255, 0.239062, 0.243868, -0.142651, 0.061549, 0.099618, 0.124211, -0.133141, -0.029503, 0.070686, -0.063304, -0.229553, 0.155602, -0.054975, 0.210201, -0.386944, 0.074333, 0.180438, -0.060221, 0.255063, -0.141685, 0.429496, -0.098663, 0.166196, -0.202623, -0.075887, 0.288009, -0.075775, -0.050307, 0.023449, -0.364158, -0.203054, 0.040586, 0.033881, -0.547176, -0.255907, -0.17245, 0.149544, 0.605544, 0.143547, 0.222181, 0.037366, -0.033432, 0.000197, 0.142545, -0.425309, 0.092862, -0.273735, 0.12846, 0.440364, 0.26634, 0.03105, -0.011084, -0.335469, -0.55919, -0.059443, -0.174329, 0.090308, -0.254392, 0.001157, 0.522274, 0.170902, 0.031368, 0.000361, -0.403315, 0.020458, 0.222431, -0.107597, -0.177331, -0.046224, 0.108121, -0.146832, -0.057983, 0.157023, -0.220861, -0.125376, -0.122983]]}, "free_energy": -619.62388545, "key_value_pairs": {"perms_num": 1}, "mtime": 25.590977220667348, "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", [6.35316, 11.47739, 10.63327, 4.06316, 8.95011, 8.63376, 4.75939, 10.02144, 10.40341, 5.86506, 11.90585, 6.71622, 6.32571, 12.56968, 8.69223, 4.31242, 10.32092, 6.99573, 8.52678, 13.0578, 8.93411, 5.33382, 8.08149, 11.37641, 4.99685, 9.32231, 5.10541, 7.07396, 8.42788, 12.6426, 4.68404, 7.17644, 5.37471, 8.18637, 10.22754, 12.24805, 8.28396, 12.22783, 5.35303, 9.39717, 13.13106, 6.93278, 4.41406, 6.48414, 7.37993, 10.21558, 9.42501, 12.51138, 11.4258, 12.42805, 7.15466, 9.91844, 11.26155, 4.24415, 8.18955, 6.56595, 12.60971, 6.26164, 6.22593, 4.21564, 5.58789, 4.62663, 7.27606, 10.32705, 7.20811, 12.62751, 11.83472, 11.25186, 5.34372, 6.78185, 4.44671, 5.4164, 6.6834, 10.76527, 9.84014, 5.15062, 9.05525, 8.50179, 5.65501, 9.62114, 9.89585, 6.35387, 11.042, 7.20322, 6.89009, 11.64031, 8.53186, 5.29747, 9.86778, 7.19604, 8.45163, 12.03175, 8.52066, 7.42524, 10.60315, 6.27189, 8.06164, 10.36358, 10.22233, 6.15782, 8.32905, 10.69667, 5.67262, 8.98745, 5.91697, 5.70153, 7.67716, 8.44675, 8.98175, 11.07601, 9.53724, 7.02799, 9.52014, 5.57974, 6.19179, 7.30187, 9.61335, 7.44916, 8.32259, 11.61973, 5.60234, 7.40869, 5.90535, 8.37739, 9.53354, 11.41748, 8.64775, 11.39882, 5.96844, 9.32419, 12.06783, 7.19282, 5.46949, 6.75682, 7.29744, 7.96573, 8.81123, 4.79276, 10.34679, 10.7103, 9.62798, 6.95656, 6.11187, 9.71394, 9.87067, 9.05543, 11.54654, 10.8143, 11.51687, 7.2418, 9.7527, 10.63807, 5.1362, 8.36504, 7.02983, 11.63379, 6.7326, 6.60313, 5.12473, 6.31208, 5.43688, 7.32164, 9.31131, 9.28396, 4.7149, 10.73549, 9.62935, 10.47364, 7.90311, 7.41346, 4.70866, 11.16144, 10.77885, 8.47781, 8.07439, 6.05443, 10.54961, 7.12691, 5.30525, 8.55787, 9.89658, 7.477, 11.65096, 11.11366, 10.67394, 5.9315, 7.14575, 5.32234, 5.97739, 9.26137, 6.97081, 4.69972, 12.00809, 9.63605, 8.53198, 10.14325, 8.13955, 4.69906, 8.44297, 4.81656, 8.61138, 11.73618, 8.92761, 9.79064, 9.05192, 5.29205, 9.85851, 10.78787, 6.82045, 10.629, 11.75304, 9.32802, 6.13051, 8.61763, 5.13019, 6.18297, 9.61389, 5.84706, 5.45682, 12.2867, 8.91136, 7.37432, 11.75117, 7.51457, 9.84602, 10.38948, 5.68517, 9.8714, 11.35794, 8.16931, 5.43384, 9.2025, 4.75427, 7.42168, 11.72961, 6.95544, 6.20472, 12.05061, 6.75852, 8.63309, 10.61976, 5.15116, 7.44712, 11.19791, 5.60739, 8.6352, 10.88419, 5.84205, 6.21302, 12.31931, 7.43134, 7.4321]]}, "stress": {"__ndarray__": [[6], "float64", [-0.00036150820857115836, -0.0006065061662894539, -0.00090376427991877, -0.00019761866194371573, -0.00019275652633465266, 0.0002312416716048488]]}, "unique_id": "40c4ec30f7896aa2089b01f911f04aa5", "user": "mse-gucc"}, "98": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [18.975084088, 0.135819921, -0.090359874, 0.135807872, 19.12653235, -0.092971252, -0.090370986, -0.092948585, 19.030226911]]}, "ctime": 20.60262404255948, "energy": -617.68746509, "forces": {"__ndarray__": [[84, 3], "float64", [-0.039691, -0.017696, -0.033014, -0.04631, 0.062864, -0.017509, -0.061787, 0.011026, 0.04211, -0.050956, -0.038006, 0.031584, -0.050006, 0.075601, 0.038241, -0.06637, 0.066139, -0.012288, 0.00081, -0.076145, -0.07698, 0.015754, 0.022167, 0.011178, 0.030231, -0.060459, 0.062813, -0.015504, -0.028949, -0.036645, -0.046957, 0.048786, -0.07129, -0.02375, 0.021469, 0.075509, 0.016503, -0.018983, 0.037459, 0.02173, 0.102447, 0.050377, -0.034375, 0.006162, -0.031647, 0.078165, 0.034129, 0.080311, 0.004226, 0.053596, -0.069127, -0.08203, -0.028169, -0.028695, -0.018837, 0.046818, 0.012739, 0.057047, 0.034398, 0.071365, -0.038112, -0.020351, 0.010639, -0.00449, -0.017083, 0.049331, 0.025048, 0.010886, 0.062132, -0.023507, 0.069786, -0.024915, -0.089709, 0.015517, 0.039313, -0.031541, -0.036493, -0.109865, 0.147771, 0.038441, 0.163083, -0.014642, 0.152053, -0.03681, 0.078152, -0.082287, -0.044002, -0.054216, -0.013006, 0.041544, 0.18061, 0.019791, 0.02685, 0.044275, 0.032754, -0.01326, -0.009523, 0.039037, 0.048658, 0.020997, 0.025498, 0.034354, -0.034134, -0.196572, -0.013889, 0.028802, -0.103521, 0.007389, -0.025175, 0.040438, -0.047138, 0.064503, -0.001815, -0.084468, 0.05999, -0.091536, -0.049604, 0.160199, -0.135394, 0.006916, 0.038399, 0.028742, -0.073482, -0.015004, 0.00173, 0.009667, -0.05681, 0.143408, -0.070405, -0.140288, 0.072973, 0.022234, -0.12986, -0.059298, 0.040181, -0.125302, 0.03483, 0.026282, -0.033307, 0.076139, -0.100748, -0.087259, 0.159123, 0.01784, 0.004877, 0.173585, -0.008732, 0.1057, -0.107295, 0.06046, -0.206256, -0.170984, -0.235366, -0.270164, 0.089762, -0.029596, -0.095883, 0.04273, 0.002832, 0.004086, 0.013414, 0.232032, -0.026361, 0.172272, -0.126204, -0.008239, 0.053987, 0.04527, -0.065111, -0.23651, 0.001063, 0.06947, 0.019886, -0.054359, 0.251415, 0.012286, 0.21787, -0.031585, 0.000532, 0.043207, -0.122265, -0.176425, -0.116516, 0.103313, -0.097711, 0.061954, 0.155768, 0.03946, -0.151241, -0.037522, 0.110017, -0.080688, 0.068245, -0.133404, 0.085517, 0.099843, -0.013087, -0.000231, 0.053172, 0.009161, -0.093325, 0.090163, 0.027403, -0.083419, -0.079002, -0.117504, -0.04667, -0.113306, -0.070394, -0.012894, 0.097287, 0.254671, 0.359803, 0.069731, 0.050169, -0.097051, -0.025096, -0.141354, 0.010742, 0.03148, 0.147934, -0.10043, -0.109097, -0.130891, -0.086289, 0.038115, 0.054934, 0.109676, -0.05677, -0.236522, -0.049188, 0.189034, 0.011622, 0.124184, -0.00361, -0.135835, 0.084632, -0.026067, -0.080406, -0.020145, 0.072853, 0.060304, -0.066736, 0.018012, 0.015674, -0.048065, 0.137859, -0.009355, 0.064315, -0.007849, -0.023113, -0.070729]]}, "free_energy": -617.85053435, "key_value_pairs": {"perms_num": 1}, "mtime": 25.59097722931364, "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", [7.10157, 12.72045, 12.17475, 4.79401, 10.23597, 10.17233, 5.57204, 11.23446, 11.95457, 6.56433, 13.22575, 8.30742, 7.09858, 13.83585, 10.28356, 5.07228, 11.62898, 8.5677, 9.26644, 14.30069, 10.49435, 6.12604, 9.28273, 12.87918, 5.68357, 10.66848, 6.65719, 7.92977, 9.45874, 14.10804, 5.49385, 8.47743, 6.77829, 8.95797, 11.42642, 13.85862, 8.96114, 13.6557, 6.87589, 10.25499, 14.37888, 8.53187, 5.06723, 7.7569, 8.84044, 10.96492, 10.57141, 14.11854, 10.64252, 12.7922, 5.74399, 6.21492, 5.88645, 8.5814, 10.04895, 10.96981, 4.73904, 12.40166, 11.58759, 12.85668, 7.21528, 5.33237, 10.409, 10.95451, 8.3823, 14.0266, 12.46927, 12.7104, 6.93476, 7.43262, 5.93236, 6.75738, 7.46603, 12.02065, 11.39044, 5.8917, 10.32569, 10.03181, 6.44005, 10.85246, 11.40596, 7.09344, 12.35629, 8.757, 7.64632, 12.9062, 10.09885, 6.05334, 11.17357, 8.73987, 9.18966, 13.28023, 10.07427, 8.12365, 11.97444, 7.74777, 8.85182, 11.66077, 11.80783, 6.93562, 9.55025, 12.17891, 6.40133, 10.34366, 7.43274, 6.3794, 8.91886, 9.93785, 9.78458, 12.36023, 11.10937, 7.73793, 10.89253, 7.02271, 6.92493, 8.49446, 11.10905, 8.25724, 9.54212, 13.05421, 6.35306, 8.75553, 7.4134, 9.17116, 10.8022, 12.96964, 9.33068, 12.77584, 7.44503, 10.03209, 13.31645, 8.72813, 6.13932, 8.03232, 8.77662, 8.61699, 10.2352, 6.15829, 11.14464, 12.05814, 11.18917, 7.62493, 7.28671, 11.20324, 10.67306, 10.32318, 13.09361, 11.31994, 12.54792, 8.78019, 10.43293, 12.08496, 6.55276, 9.20415, 8.40283, 12.73889, 7.59508, 8.1074, 6.85761, 6.9542, 6.67797, 8.74041, 9.99476, 10.75349, 5.82396, 11.71301, 11.06219, 12.17227, 8.5736, 8.81364, 6.19987, 11.84905, 12.05872, 9.94884, 8.8363, 7.33866, 11.94988, 7.6868, 6.2766, 10.07952, 10.6559, 8.75183, 13.02481, 11.74316, 12.02333, 7.41873, 7.8286, 6.72109, 7.43339, 9.95866, 8.35786, 6.14139, 12.73462, 10.90143, 9.98434, 10.80013, 9.49168, 6.09039, 9.19585, 6.06579, 10.03242, 12.54183, 10.22006, 11.21134, 9.8144, 6.55231, 11.20742, 11.55374, 8.117, 11.99098, 12.38055, 10.65889, 7.55354, 9.30656, 6.49263, 7.61589, 10.29457, 7.20318, 6.86945, 12.97329, 10.2139, 8.77639, 12.53734, 8.82092, 11.23694, 11.16058, 6.97023, 11.23866, 11.99473, 9.51, 6.81975, 9.90901, 6.05784, 8.82643, 12.3763, 8.31902, 7.57846, 12.77942, 8.08292, 9.99581, 11.31058, 6.48478, 8.83056, 11.92195, 6.92684, 10.00664, 11.54306, 7.19597, 7.60253, 12.99528, 8.76542, 8.79752]]}, "stress": {"__ndarray__": [[6], "float64", [-0.00019503467716560003, -9.459007080276078e-05, -0.00014612621165517885, -2.789954579269816e-05, -2.2862647928110377e-05, 7.60839962445169e-05]]}, "unique_id": "358c3509e73bc55bc3add043a4935dde", "user": "mse-gucc"}, "99": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [16.494050551, 0.006976645, -0.426834652, 0.006759198, 16.258242434, 0.291254357, -0.426470346, 0.291032964, 15.743191393]]}, "ctime": 20.602624074488514, "energy": -621.31174738, "forces": {"__ndarray__": [[84, 3], "float64", [-0.018407, -0.030262, -0.101956, -0.004037, 0.039342, 0.009876, 0.029829, -0.031313, -0.014401, -0.029043, -0.151032, 0.11624, 0.0659, 0.002614, -0.001551, 0.094545, 0.020757, 0.013009, 0.025044, 0.01586, -0.11948, 0.051616, -0.025016, 0.030208, 0.00664, -0.12543, 0.140909, -0.001385, -0.145724, -0.179335, 0.145815, 0.034683, -0.103499, -0.041295, 0.067717, 0.116643, -0.012687, 0.073317, -0.09695, 0.080078, -0.134912, 0.180328, -0.149177, -0.072858, 0.031868, -0.072307, -0.175335, 0.06795, 0.107373, 0.025486, 0.204161, 0.073982, 0.096313, -0.169141, 0.052164, 0.078839, -0.116239, 0.016226, 0.123908, 0.155441, -0.093165, -0.056297, 0.007404, -0.097766, -0.021011, 0.260308, -0.003838, 0.108732, -0.043171, -0.1623, -0.025061, -0.062375, -0.122361, -0.187844, 0.004892, -0.004116, -0.009093, 0.060695, 0.067581, -0.019236, -0.132692, 0.199159, 0.105901, -0.078128, 0.186051, -0.089513, 0.0782, -0.076389, -0.198437, -0.111734, -0.02897, -0.032198, -0.165805, -0.090744, 0.449039, 0.228716, 0.126174, 0.298253, -0.059342, 0.379437, 0.155046, -0.057028, 0.011884, -0.025652, 0.015729, -0.198746, 0.090678, -0.055763, -0.099009, 0.137268, -0.01678, -0.247765, -0.388732, -0.310829, -0.048206, 0.23184, 0.313206, -0.125335, -0.095241, -0.086885, -0.077489, 0.298114, 0.046665, -0.072877, -0.152796, 0.19408, -0.014644, 0.058065, -0.052207, 0.031912, 0.048145, -0.007832, -0.065308, -0.152345, -0.10179, -0.223264, -0.592532, -0.218252, 0.227992, 0.266828, -0.122541, 0.011627, -0.329657, 0.116172, -0.037177, 0.0346, -0.158901, -0.27195, 0.108232, -0.080164, -0.159987, -0.140721, 0.067843, -0.33983, 0.072122, -0.011004, -0.154184, -0.3194, 0.373278, 0.023467, 0.34292, 0.249307, -0.064414, 0.033658, 0.111047, -0.159886, -0.055704, 0.124402, 0.178491, 0.714877, -0.107055, -0.092196, 0.011833, 0.098098, 0.005564, 0.217101, 0.225298, 0.006134, -0.107, 0.019551, 0.613428, 0.094496, -0.181503, 0.143366, -0.12736, 0.056426, 0.21761, 0.058366, 0.085656, 0.125364, 0.033748, -0.0607, 0.017327, -0.128118, 0.10519, 0.086241, -0.099551, 0.129627, 0.057354, 0.323791, -0.042565, -0.254918, -0.083789, -0.296313, -0.044728, -0.189352, -0.166588, -0.293481, -0.331945, 0.218677, 0.111947, 0.420585, -0.169361, -0.17957, 0.099614, -0.452887, -0.025897, -0.22205, -0.093783, 0.306779, 0.043177, 0.271161, 0.135991, 0.203951, -0.174951, 0.309336, -0.044328, -0.092325, -0.148689, -0.302114, -0.341214, 0.21907, -0.072261, 0.217316, -0.10226, -0.202131, 0.08241, -0.102461, -0.134392, -0.19638, 0.113249, 0.108701, 0.135483, -0.101004, 0.034008, 0.044901, 0.054767, 0.123817, -0.058991, -0.003256, -0.078603, 0.262018]]}, "free_energy": -621.31178455, "key_value_pairs": {"perms_num": 1}, "mtime": 25.59097723184029, "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", [5.72304, 11.3283, 10.70877, 3.35579, 8.91908, 8.63344, 4.16163, 9.85007, 10.46148, 5.12928, 11.97714, 6.82672, 5.69688, 12.514, 8.84038, 3.6074, 10.35563, 7.06138, 7.9069, 12.88336, 9.07246, 4.72181, 7.83677, 11.27367, 4.27248, 9.47635, 5.10086, 6.57142, 7.98396, 12.5123, 3.98099, 7.27515, 5.17434, 7.6208, 9.97174, 12.30569, 7.48937, 12.42872, 5.38901, 8.84788, 13.07825, 7.05004, 3.58518, 6.48128, 7.22613, 9.65674, 8.9144, 12.46621, 9.31053, 11.54703, 4.24146, 4.8135, 4.57863, 6.75697, 8.33362, 9.90079, 3.13788, 10.92495, 10.26435, 11.27862, 5.58486, 4.08073, 8.75823, 9.86732, 8.17468, 3.06888, 7.71788, 3.25859, 8.49391, 12.47144, 8.96623, 10.18399, 6.06093, 10.6573, 9.88933, 4.45091, 9.00763, 8.48579, 5.02389, 9.48601, 9.88622, 5.64159, 11.08469, 7.25336, 6.22631, 11.57967, 8.61083, 4.59797, 9.90455, 7.21879, 7.79205, 11.90683, 8.56983, 6.67719, 10.70814, 6.22683, 7.45471, 10.24625, 10.25375, 5.5292, 8.14501, 10.58925, 4.95022, 9.09199, 5.8886, 4.94179, 7.59598, 8.3323, 8.38332, 10.90009, 9.52322, 6.31029, 9.6286, 5.52187, 5.53544, 7.14412, 9.45382, 6.87012, 8.11179, 11.45405, 4.85621, 7.50818, 5.80567, 7.80045, 9.37617, 11.39522, 7.86834, 11.53193, 5.90828, 8.59878, 12.01181, 7.20923, 4.65341, 6.74116, 7.15438, 7.19619, 8.98238, 4.63719, 9.74816, 10.54183, 9.55439, 6.26852, 5.94365, 9.4557, 9.30117, 8.84744, 11.42576, 9.85478, 11.15286, 7.20002, 8.96233, 10.81672, 4.99414, 7.81733, 7.00541, 11.01285, 6.11957, 6.87869, 5.25615, 5.50344, 5.39064, 7.04637, 8.50054, 9.55469, 4.16748, 10.37183, 9.63327, 10.57181, 7.12696, 7.5922, 4.54884, 10.47205, 10.62693, 8.37822, 7.42927, 5.8864, 10.19967, 6.20526, 4.90197, 8.37, 9.11864, 7.41627, 10.99921, 10.03012, 10.50398, 6.00516, 6.46561, 5.7344, 5.93994, 8.46945, 7.10887, 4.41023, 11.38604, 9.52135, 8.34232, 9.44059, 8.26819, 4.09208, 7.70676, 4.35107, 8.31633, 11.4685, 8.83661, 9.73003, 8.38774, 5.10674, 9.47922, 10.08552, 6.74567, 10.18875, 10.81514, 9.31483, 5.96379, 7.82324, 5.29652, 5.95193, 8.82245, 6.00571, 5.14407, 11.50821, 8.84559, 7.15323, 11.12965, 7.37616, 9.53161, 9.68183, 5.55353, 9.43847, 10.52659, 8.24051, 5.14509, 8.44004, 4.71913, 7.04813, 10.92496, 7.02763, 5.85319, 11.34107, 6.6763, 8.26629, 9.84176, 5.13785, 7.02972, 10.4902, 5.51408, 8.22725, 10.09453, 5.88471, 5.82921, 11.58152, 7.39888, 7.07377]]}, "stress": {"__ndarray__": [[6], "float64", [0.0003761320644531028, 0.0004419487781855418, 0.0004035322895157303, -2.9066707999238337e-05, -7.964789795539627e-05, 0.00017636632337008322]]}, "unique_id": "3bf288ffb65cab7ea0deaa8a1624ce3d", "user": "mse-gucc"}, "100": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [19.484107319, 0.008562311, -0.057815823, 0.00856133, 19.490301518, -0.04891664, -0.057819735, -0.048902525, 19.483925516]]}, "ctime": 20.6026241025211, "energy": -620.40261093, "forces": {"__ndarray__": [[84, 3], "float64", [0.00911, -0.023714, -0.015347, 0.03028, 0.00171, -0.023724, -0.060832, 0.023483, 0.033028, 0.000297, -0.003007, -0.015681, -0.011281, 0.021007, 0.001434, -0.032994, 0.011868, -0.000376, 0.002293, -0.00017, 0.029461, -0.012963, 0.004369, -0.002062, 0.009797, 0.025411, -0.018009, 0.007886, 0.011845, -0.011147, -0.025206, 0.008972, -0.02834, -0.00558, 0.015644, -0.004721, -0.040786, 0.031453, 0.000352, 0.000443, -0.003089, 0.019805, -0.032286, 0.014589, 0.003192, 0.012427, -0.000745, 0.019179, -0.013672, -0.012804, 0.02386, -0.027554, -0.04103, -0.028774, 0.007351, -0.009565, 0.049965, -0.006132, -0.010304, 0.020575, -0.0095, 0.008587, -0.049788, 0.014635, 0.004686, 0.000464, 0.048147, -0.011887, -0.022448, 0.022179, -0.004862, -0.016118, 0.014177, 0.007014, 0.038661, 0.017016, -0.004527, 0.004746, 0.042687, 0.022634, -0.021969, -0.004244, 0.009838, 0.020946, -0.028824, -0.005279, -0.017615, -0.033435, 0.020911, 0.03016, 0.022106, -0.014297, 0.081205, -0.002182, -0.007721, 0.004552, 0.011863, 0.040041, -0.035875, -0.018591, -0.062309, -0.027964, 0.055364, 0.039144, -0.015194, 0.034411, -0.082589, 0.020535, -0.077757, 0.037844, 0.004689, -0.106777, -0.008864, -0.014117, -0.016909, 0.067999, -0.017193, 0.018263, -0.037983, 0.034818, 0.038406, -0.019425, 0.012308, 0.015565, -0.047744, -0.010614, 0.062501, -0.01651, -0.081653, -0.005963, 0.017933, -0.003714, 0.043423, -0.004109, 0.035265, 0.028013, 0.01675, 0.027953, 0.034294, -0.048038, -0.038174, -0.040038, -0.010633, -0.060362, 0.00648, -0.003243, 0.011988, 0.022814, -0.005, -0.072262, 0.019282, -0.030383, -0.047393, -0.065288, -0.055976, -0.002139, -0.035712, -0.037201, 0.018658, 0.054208, 0.024715, -0.010511, -0.02202, 0.066392, -0.027913, -0.04951, 0.041157, 0.028563, -0.041984, 0.029461, -0.029968, -0.007266, 0.04809, 0.061602, 0.012942, 0.054061, 0.091254, 0.014558, -0.028652, 0.023417, 0.033927, 0.034595, -0.067677, 0.01051, 0.019333, 0.017135, 0.006416, -0.009469, 0.069457, 0.051293, -0.089167, 0.007431, 0.037611, -0.025186, -0.070284, 0.076458, 0.002412, -0.017981, -0.026682, -0.031185, -0.000565, 0.067721, -0.058724, 0.035172, -0.062062, -0.016973, -0.022254, 0.011991, 0.010812, 0.031795, -0.058332, 0.010619, -0.002829, -0.080502, -0.041297, 0.058723, -0.050376, 0.026225, -0.06653, -0.026569, 0.022651, -0.034749, -0.009549, 0.041529, 0.067076, 0.062909, 0.013173, 0.009415, 0.003987, 0.076934, -0.018641, -0.00739, -0.033958, -0.024916, -0.007461, -0.049143, -0.028054, 0.03327, 0.003268, -0.065857, -0.034258, 0.000803, -0.04113, -0.005081, 0.017312, 0.087984, 0.020527, -0.026848, 0.021448, 0.053713, 0.026336, 0.074367]]}, "free_energy": -620.40261094, "key_value_pairs": {"perms_num": 1}, "mtime": 25.59097723413622, "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", [7.18214, 12.92691, 12.42484, 4.91322, 10.4479, 10.469, 5.72448, 11.38048, 12.26003, 6.63702, 13.39477, 8.60611, 7.25132, 14.02134, 10.54634, 5.20651, 11.76763, 8.81468, 9.40528, 14.48805, 10.70808, 6.32043, 9.46222, 13.18609, 5.81795, 10.76593, 6.94329, 8.15685, 9.54916, 14.34119, 5.75289, 8.59313, 7.01867, 9.14704, 11.5586, 14.17771, 9.16694, 13.83035, 7.12336, 10.47362, 14.49736, 8.81474, 5.25675, 7.84686, 9.07259, 11.27347, 10.83548, 14.26927, 10.75442, 12.78717, 5.92868, 6.52018, 5.99359, 9.02215, 10.98146, 8.61277, 14.36094, 12.53723, 13.01509, 7.2623, 7.49709, 6.17412, 7.01492, 12.60627, 7.65422, 13.21489, 13.75157, 11.18252, 7.11279, 9.55595, 5.40281, 7.16795, 7.58885, 12.21778, 11.67502, 6.01109, 10.49357, 10.31704, 6.59171, 11.02136, 11.69516, 7.20728, 12.53963, 9.02036, 7.78582, 13.08124, 10.36145, 6.19007, 11.32354, 9.01061, 9.33635, 13.45215, 10.33418, 8.23537, 12.16593, 7.99424, 8.98714, 11.88658, 12.11102, 7.10729, 9.71934, 12.45626, 6.5603, 10.48125, 7.70831, 6.49731, 9.07715, 10.23406, 9.91169, 12.54923, 11.39326, 7.88397, 11.07059, 7.2993, 7.07753, 8.67031, 11.37773, 8.44971, 9.7063, 13.2867, 6.56388, 8.90367, 7.70021, 9.33488, 10.9885, 13.25175, 9.47419, 12.94736, 7.70805, 10.18035, 13.44818, 9.00165, 6.30881, 8.17708, 9.0548, 8.84153, 10.38349, 6.48521, 11.28904, 12.16041, 11.44505, 7.86741, 7.47531, 11.4094, 10.86366, 10.50473, 13.30295, 11.45751, 12.64163, 9.05198, 10.57998, 12.18341, 6.83412, 9.41331, 8.59369, 12.93711, 7.83436, 8.26605, 7.18059, 7.20859, 6.8504, 9.05346, 10.14832, 10.81388, 6.40748, 11.70329, 11.09238, 12.212, 8.79717, 8.93006, 6.50444, 12.02378, 12.18315, 10.18921, 9.08616, 7.50885, 12.19852, 8.06082, 6.71685, 10.27564, 10.83419, 8.91904, 13.31305, 11.91776, 12.20408, 7.68335, 8.02731, 6.86204, 7.69358, 10.17794, 8.46557, 6.43164, 12.94069, 11.0478, 10.21634, 11.00979, 9.64747, 6.4192, 9.44113, 6.26512, 10.26348, 12.69423, 10.34937, 11.45737, 10.07839, 6.71158, 11.48329, 11.93903, 8.13401, 12.47789, 12.84298, 10.90929, 7.67429, 9.53959, 6.36238, 7.71296, 10.55566, 7.32111, 7.09399, 13.23761, 10.37577, 9.05393, 12.76809, 8.96749, 11.50425, 11.40248, 7.07083, 11.51732, 12.2301, 9.64606, 7.0722, 10.16941, 6.17318, 9.09137, 12.58089, 8.49832, 7.84699, 12.97273, 8.25866, 10.28128, 11.52136, 6.63908, 9.09652, 12.13505, 7.07645, 10.28969, 11.76263, 7.34682, 7.8547, 13.21031, 8.94778, 9.07032]]}, "stress": {"__ndarray__": [[6], "float64", [-8.413554301690633e-06, 4.543818643643012e-06, -2.8548662741790028e-05, 6.990490220989249e-07, -2.492234593965185e-05, -3.83977641424338e-05]]}, "unique_id": "e6d28891de641a6dfc2ffd0af0ed7d4c", "user": "mse-gucc"}, "ids": [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 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, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100], "nextid": 101}