{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [20.0, 0.0, 0.0, 0.0, 20.0, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 20.63555335509298, "energy": -651.20705534, "forces": {"__ndarray__": [[96, 3], "float64", [-0.007158, -0.008325, 8.9e-05, 0.002786, 0.006173, 0.005754, 0.001375, 0.002917, -0.010088, 0.000419, -0.010731, 0.004536, -0.004093, 6e-05, -0.010301, 0.007497, 0.008076, 0.001063, -0.002737, 0.002087, -0.006862, -0.003154, -0.005955, 0.003721, 0.002467, 0.007725, 0.002952, -0.011785, 0.007894, -0.000894, -0.00594, 0.007925, 0.003039, 0.000714, 0.006439, 0.003784, -0.000816, 0.000332, -0.006344, -0.009574, 0.008324, 0.001635, -0.001396, -0.00534, 0.002857, 0.001189, 0.009386, -0.005444, -0.002317, 0.003898, 0.010961, -0.007676, -0.005665, -0.002789, 0.002317, -0.003898, -0.010961, 0.007676, 0.005665, 0.002789, -0.001189, -0.009386, 0.005444, -0.000714, -0.006439, -0.003784, 0.001396, 0.00534, -0.002857, 0.011785, -0.007894, 0.000894, 0.009574, -0.008324, -0.001635, 0.00594, -0.007925, -0.003039, 0.000816, -0.000332, 0.006344, 0.003154, 0.005955, -0.003721, -0.002467, -0.007725, -0.002952, 0.002737, -0.002087, 0.006862, 0.004093, -6e-05, 0.010301, -0.007497, -0.008076, -0.001063, -0.000419, 0.010731, -0.004536, 0.007158, 0.008325, -8.9e-05, -0.001375, -0.002917, 0.010088, -0.002786, -0.006173, -0.005754, -0.00256, 0.003014, 0.011079, -0.007762, -0.00378, 0.000386, -0.007986, 0.000739, -0.009422, -0.004789, 0.007703, -0.007722, -0.009494, 0.007664, 0.01121, 0.003922, 0.011613, -0.006722, -0.00286, -0.007841, -0.00239, 0.000113, 0.003422, -0.007054, 0.000788, 0.002638, 0.000158, 0.002805, 0.007754, -0.010301, 0.004905, 0.006151, 0.010033, 0.001086, -0.005725, -0.002262, -0.001822, 0.001707, 0.012911, 0.006912, 0.014179, -0.014832, -0.013188, -0.01065, -0.005566, 0.002437, -0.011167, 0.021005, -0.005545, -0.016838, -0.022505, -0.009263, -0.004786, 0.014693, 0.000304, 0.017446, 0.000262, 0.020359, 0.012306, -0.005378, -0.015545, 6.5e-05, -0.009761, 0.003153, 0.016851, 0.007701, -0.004393, -0.005139, 0.000323, -0.00279, 0.005001, -0.006672, 0.003851, 0.019601, -0.006059, -0.006512, -0.004018, -0.001466, -0.006693, -0.013407, -0.001917, -0.005915, 0.00211, -0.009291, 0.004521, 0.001927, 0.00484, 0.003781, 0.000261, 0.007623, 0.005915, -0.00211, 0.009291, -0.004521, -0.001927, -0.00484, -0.003851, -0.019601, 0.006059, -0.003781, -0.000261, -0.007623, 0.006693, 0.013407, 0.001917, 0.006512, 0.004018, 0.001466, -0.003153, -0.016851, -0.007701, 0.00279, -0.005001, 0.006672, 0.004393, 0.005139, -0.000323, 0.009263, 0.004786, -0.014693, 0.015545, -6.5e-05, 0.009761, -0.002437, 0.011167, -0.021005, -0.020359, -0.012306, 0.005378, 0.005545, 0.016838, 0.022505, -0.000304, -0.017446, -0.000262, -0.006912, -0.014179, 0.014832, 0.013188, 0.01065, 0.005566, 0.001822, -0.001707, -0.012911, -0.000788, -0.002638, -0.000158, -0.001086, 0.005725, 0.002262, -0.004905, -0.006151, -0.010033, -0.000113, -0.003422, 0.007054, -0.002805, -0.007754, 0.010301, 0.00286, 0.007841, 0.00239, 0.007986, -0.000739, 0.009422, -0.003922, -0.011613, 0.006722, 0.009494, -0.007664, -0.01121, 0.004789, -0.007703, 0.007722, 0.00256, -0.003014, -0.011079, 0.007762, 0.00378, -0.000386]]}, "free_energy": -651.20748639, "key_value_pairs": {"perms_num": 6}, "mtime": 25.07911071798327, "numbers": {"__ndarray__": [[96], "int32", [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[96, 3], "float64", [6.20934, 11.74474, 12.58731, 7.5384, 14.19552, 10.66257, 5.5181, 11.85617, 9.27854, 7.68466, 13.68336, 7.55367, 8.79212, 13.25847, 13.58473, 5.15149, 9.14032, 10.82969, 10.47674, 14.27382, 12.35339, 7.23534, 11.74989, 6.35232, 6.26146, 8.35336, 12.71212, 8.01342, 10.00404, 14.42861, 5.90723, 9.35636, 7.46884, 9.67443, 11.56201, 14.65279, 9.8179, 14.12751, 7.33026, 10.33626, 14.8121, 9.45203, 5.66762, 7.82681, 9.15392, 12.53109, 14.07936, 9.21479, 9.55406, 8.2635, 14.51953, 7.44683, 7.99801, 6.37497, 10.44594, 11.7365, 5.48047, 12.55317, 12.00199, 13.62503, 7.46891, 5.92064, 10.78521, 10.32557, 8.43799, 5.34721, 14.33238, 12.17319, 10.84608, 11.98658, 9.99596, 5.57139, 9.66374, 5.1879, 10.54797, 14.09277, 10.64364, 12.53116, 10.1821, 5.87249, 12.66974, 12.76466, 8.25011, 13.64768, 13.73854, 11.64664, 7.28788, 9.52326, 5.72618, 7.64661, 11.20788, 6.74153, 6.41527, 14.84851, 10.85968, 9.17031, 12.31534, 6.31664, 12.44633, 13.79066, 8.25526, 7.41269, 14.4819, 8.14383, 10.72146, 12.4616, 5.80448, 9.33743, 8.12632, 12.30168, 11.7699, 6.67257, 10.65872, 10.64586, 7.03887, 11.2835, 11.95389, 7.6972, 12.49144, 9.34999, 8.12571, 13.21971, 10.58942, 6.5916, 11.48577, 9.39735, 9.60489, 13.27196, 10.60423, 8.23965, 12.82642, 8.00664, 9.16386, 12.54855, 12.80698, 7.66253, 10.01766, 12.4007, 7.21084, 10.72051, 8.29191, 6.25394, 9.23186, 10.6777, 10.25713, 13.2527, 11.95198, 7.89334, 11.52357, 7.22881, 6.98981, 8.75253, 11.96245, 8.64823, 10.01474, 13.51018, 6.84972, 9.29962, 8.065, 9.6096, 11.257, 13.59219, 9.75495, 13.26025, 8.0129, 10.35723, 13.69711, 9.39829, 6.56616, 8.43992, 9.35107, 9.06356, 10.68816, 6.77847, 11.54716, 12.4947, 11.76936, 8.09921, 7.75327, 11.75609, 10.93963, 10.65153, 13.20433, 11.84909, 13.2218, 9.38634, 10.75774, 12.2296, 7.54507, 9.57507, 8.75319, 13.5246, 7.91829, 8.50292, 7.2426, 7.76123, 7.5133, 9.37814, 10.42493, 11.24681, 6.4754, 12.08171, 11.49708, 12.7574, 9.06037, 9.34847, 6.79567, 12.23877, 12.4867, 10.62186, 9.24226, 7.7704, 12.45493, 8.15091, 6.7782, 10.61366, 10.93644, 9.31184, 13.22153, 11.90079, 12.24673, 8.24391, 8.45284, 7.5053, 8.23064, 10.3904, 8.743, 6.40781, 13.43384, 11.56008, 10.64893, 11.35177, 9.98526, 6.48982, 9.64277, 6.30289, 10.60171, 13.15028, 10.70038, 11.935, 10.24505, 6.73975, 11.9871, 12.10666, 8.47643, 12.77119, 13.01019, 11.24747, 8.03755, 9.74287, 6.7473, 8.04802, 10.83614, 7.45145, 7.19302, 13.74606, 10.76814, 9.3223, 12.78916, 9.27949, 11.70809, 11.76035, 7.17358, 11.99336, 12.33747, 9.98234, 7.5993, 10.39511, 6.72804, 9.39577, 12.96113, 8.7165, 8.04611, 13.4084, 8.51423, 10.60265, 11.87429, 6.78029, 9.41058, 12.3028, 7.50856, 10.65001, 11.87368, 7.69832, 8.2301, 13.32743, 9.34128, 9.35414]]}, "stress": {"__ndarray__": [[6], "float64", [7.102213234342559e-05, 7.97789696470398e-05, 4.957630698689072e-05, 1.101626360718395e-05, -2.4029810134650547e-06, 2.2194806451640867e-05]]}, "unique_id": "f6bde5330cf18cf3d3da39d5ac4b2e32", "user": "mse-gucc"}, "ids": [1], "nextid": 2}