{"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": 20.636175619804025, "energy": -595.16456316, "forces": {"__ndarray__": [[78, 3], "float64", [0.002867, -0.005294, 0.000427, 0.00302, 0.003096, -0.006432, -0.000949, 0.000156, -0.00032, 0.000272, -0.005703, 0.00397, 0.008846, 0.003502, -0.002228, 0.00392, -0.002024, -0.000205, -0.002633, -0.002665, -0.006441, -0.000862, -0.000672, -0.000752, 0.004117, -0.004594, 0.007069, 0.000862, 0.000672, 0.000752, -0.004117, 0.004594, -0.007069, 0.002633, 0.002665, 0.006441, -0.00392, 0.002024, 0.000205, -0.000272, 0.005703, -0.00397, -0.008846, -0.003502, 0.002228, 0.000949, -0.000156, 0.00032, -0.002867, 0.005294, -0.000427, -0.00302, -0.003096, 0.006432, 0.002288, -0.002962, -0.001753, -0.000711, -0.006288, 0.000987, -0.000505, 0.003973, 0.00776, 0.004344, -0.008971, 0.000385, 0.007476, -0.005172, 0.000136, -0.001128, -0.004018, -0.002604, 0.004619, -0.00473, 0.002761, 0.002786, -0.001541, 0.005359, 0.000979, 0.004206, 0.003161, 0.002898, 0.001819, -0.006318, 0.000321, -0.003948, -0.000514, -0.000481, 0.002203, 0.005659, 0.002693, 0.011364, 0.000248, 0.005774, 0.004136, 0.001658, 0.00368, -0.000124, -0.003146, 0.008518, -0.000104, 0.002101, 0.004597, 0.002903, 0.000456, -0.004021, -3.3e-05, 0.001868, 0.001687, -0.005766, -0.000463, 0.000353, -0.002361, -0.003314, -0.005758, 0.0052, -0.00168, 0.005989, -0.003716, 0.001153, 0.0044, 0.00151, 0.002133, 0.007341, 0.004635, 0.001923, -0.001616, 0.001122, -0.006369, 0.001072, 0.009228, 0.008426, 0.000768, -0.007474, -0.000615, 0.004122, -5.1e-05, -0.000439, 0.006767, -0.000526, 0.005763, -0.003712, -0.005044, 0.000953, -0.004122, 5.1e-05, 0.000439, -0.006767, 0.000526, -0.005763, 0.001616, -0.001122, 0.006369, 0.003712, 0.005044, -0.000953, -0.000768, 0.007474, 0.000615, -0.001072, -0.009228, -0.008426, -0.005989, 0.003716, -0.001153, -0.007341, -0.004635, -0.001923, -0.0044, -0.00151, -0.002133, 0.004021, 3.3e-05, -0.001868, 0.005758, -0.0052, 0.00168, -0.008518, 0.000104, -0.002101, -0.000353, 0.002361, 0.003314, -0.004597, -0.002903, -0.000456, -0.001687, 0.005766, 0.000463, -0.005774, -0.004136, -0.001658, -0.00368, 0.000124, 0.003146, -0.002693, -0.011364, -0.000248, -0.000979, -0.004206, -0.003161, 0.000481, -0.002203, -0.005659, -0.000321, 0.003948, 0.000514, -0.002786, 0.001541, -0.005359, -0.002898, -0.001819, 0.006318, -0.004619, 0.00473, -0.002761, 0.000505, -0.003973, -0.00776, 0.001128, 0.004018, 0.002604, -0.007476, 0.005172, -0.000136, -0.004344, 0.008971, -0.000385, -0.002288, 0.002962, 0.001753, 0.000711, 0.006288, -0.000987]]}, "free_energy": -595.43267901, "key_value_pairs": {"perms_num": 2}, "mtime": 24.993201379810074, "numbers": {"__ndarray__": [[78], "int32", [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__": [[78, 3], "float64", [7.07747, 13.11356, 12.59281, 5.25224, 11.15776, 10.84222, 7.67538, 14.29951, 10.70496, 9.09198, 13.21781, 13.6661, 5.17954, 8.88165, 10.67608, 6.18799, 8.39608, 12.69303, 12.05789, 13.74571, 12.59177, 7.18961, 8.17336, 6.36953, 6.65428, 6.40413, 9.28934, 12.81039, 11.82664, 13.63047, 13.34572, 13.59587, 10.71066, 7.94211, 6.25429, 7.40823, 13.81201, 11.60392, 7.30697, 10.90802, 6.78219, 6.3339, 14.82046, 11.11835, 9.32392, 12.32462, 5.70049, 9.29504, 12.92253, 6.88644, 7.40719, 14.74776, 8.84224, 9.15778, 7.80365, 12.51864, 12.01203, 6.28001, 10.78814, 10.65269, 7.21547, 11.14402, 11.79356, 7.65434, 12.55318, 9.43147, 8.11237, 13.28362, 10.66493, 6.84024, 11.41532, 9.41381, 9.6391, 13.38242, 10.64643, 8.42935, 12.56201, 8.21945, 9.18536, 12.51646, 12.81292, 7.59324, 10.03301, 12.48456, 7.06937, 10.68265, 8.2066, 6.23815, 9.19166, 10.62966, 10.22324, 12.99386, 11.81378, 8.04765, 11.39137, 7.43674, 6.94784, 8.74576, 11.96816, 8.775, 10.01765, 13.27959, 7.10555, 9.25864, 8.24546, 9.62939, 11.16828, 13.29134, 9.75583, 13.01238, 8.20855, 10.37673, 13.43642, 9.42864, 6.85245, 8.57427, 9.3948, 9.0188, 10.68575, 6.71741, 11.71617, 12.86931, 12.01413, 8.01738, 7.70626, 11.77247, 10.96361, 10.75576, 13.29454, 11.73796, 12.99594, 9.41185, 10.76497, 12.27623, 7.45998, 9.59939, 8.84875, 13.29405, 7.86794, 8.43818, 7.20274, 7.44565, 7.17824, 9.34434, 10.40061, 11.15125, 6.70595, 12.13206, 11.56182, 12.79726, 9.03639, 9.24424, 6.70546, 12.55435, 12.82176, 10.65566, 9.23503, 7.72377, 12.54002, 8.26204, 7.00406, 10.58815, 10.9812, 9.31425, 13.28259, 11.98262, 12.29374, 8.22753, 8.28383, 7.13069, 7.98587, 10.37061, 8.83172, 6.70866, 13.14755, 11.42573, 10.6052, 11.225, 9.98235, 6.72041, 9.62327, 6.56358, 10.57136, 12.89445, 10.74136, 11.75454, 10.24417, 6.98762, 11.79145, 11.95235, 8.60863, 12.56326, 13.05216, 11.25424, 8.03184, 9.77676, 7.00614, 8.18622, 10.81464, 7.48354, 7.18708, 13.76185, 10.80834, 9.37034, 12.93063, 9.31735, 11.7934, 11.57065, 7.43799, 11.78055, 12.40676, 9.96699, 7.51544, 10.3609, 6.61758, 9.35357, 12.78453, 8.85598, 8.20644, 13.15976, 8.58468, 10.58619, 11.88763, 6.71638, 9.33507, 12.34566, 7.44682, 10.56853, 12.19635, 7.48136, 7.98797, 13.71999, 9.21186, 9.34731]]}, "stress": {"__ndarray__": [[6], "float64", [0.00011322721705264819, 9.709915747136585e-05, 9.516428964234204e-05, 2.9821930603470214e-05, 3.258691914623649e-05, -7.820610934731721e-06]]}, "unique_id": "c466c989eb18aaa31e5d86c840763a2c", "user": "mse-gucc"}, "ids": [1], "nextid": 2}