{"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": 20.602648077514363, "energy": -592.94993504, "forces": {"__ndarray__": [[78, 3], "float64", [0.000137, 0.000258, -0.000389, -0.002741, 0.002068, 0.002674, -0.00221, 0.002039, 0.000377, 0.003216, -0.00409, 0.002261, 0.002822, 0.002217, 0.001389, -0.002825, 0.000751, -0.000126, -0.004164, 0.003961, 3.8e-05, 0.002137, -0.001063, -0.00187, -0.000761, 0.001521, -0.001494, 0.001407, -2.5e-05, -0.000638, -0.001791, 0.00192, -0.002034, 0.002575, 0.000242, -0.002665, 0.001798, -0.000659, -0.000997, 0.001753, -0.000421, -0.001466, 0.000148, -0.001081, 0.000122, -0.001489, -0.001115, 0.003734, 0.000866, 0.001233, 0.000356, -2.6e-05, -0.001786, 0.002797, -0.001674, -0.00027, 0.002047, -0.001805, 0.001305, 0.004048, -0.003206, -0.001647, -0.003072, -0.000522, 0.006116, -0.001265, 0.002989, 0.001171, -0.00367, 0.002373, 0.000877, -0.004783, -0.001697, 0.000517, -0.001107, 0.003721, -0.000175, -0.001847, -0.001119, 0.000539, 0.001539, -0.002317, 0.001057, -0.002976, 0.002039, 0.000629, 0.000454, -0.000312, 0.001013, -0.00554, -0.00278, 0.002349, -0.004153, -0.004573, -0.00119, 0.000579, 0.001711, -0.002065, -0.003999, -0.000232, -0.000746, -0.001613, 8.1e-05, 0.000234, 0.001705, 0.00222, 0.002696, 2.6e-05, -0.001523, -0.000882, 0.000616, 0.003346, -0.001876, -0.000945, 2.8e-05, 4e-05, -0.003642, 0.002111, 0.001915, -0.002136, 0.003046, 0.000824, -0.002572, -0.000234, -0.002053, 0.000135, -0.000501, 0.005029, 0.000383, -0.000453, 0.00266, 0.000266, 0.005836, -0.003183, 0.002877, -0.002825, 0.000198, 0.001283, 0.00241, -0.000417, 0.000224, 0.000106, 0.001004, -0.00503, 0.002849, -0.00391, 0.001391, 0.000617, -0.001887, 0.003647, 0.001386, 0.000728, 0.000836, -0.001262, -0.002869, 0.001234, -0.00173, -0.001887, -0.001753, -0.001669, 0.000917, 0.002545, 0.001887, 0.001297, 0.001405, 0.0006, 0.001227, -0.002976, -0.00206, -0.000979, 0.001526, 0.005511, 0.008298, -0.000434, -0.00194, -0.001858, 0.001545, -0.00011, -0.008006, 0.002, -0.001213, 4.1e-05, 0.001626, 0.002017, -0.005204, 0.002302, 0.00164, 0.005193, -0.001239, -0.002288, -0.002143, 0.000141, 0.001754, -0.003164, 0.001516, 0.000351, 0.00207, -0.00271, -0.003717, -0.003385, 0.004145, -0.001317, 0.00441, 0.003918, -0.004965, -0.000549, -0.001344, -0.006379, -2.8e-05, 0.005577, -0.002872, -0.002454, -0.001191, -0.002504, -0.000632, 0.001643, 0.001548, -0.002005, 0.001051, 0.003169, -0.00367, 0.001123, 0.000461, -0.000275, 0.002328, 0.002093, 0.002469, 0.00216, 0.002393, -0.000523, -0.001984, -0.001349, -0.00286, 7.3e-05]]}, "free_energy": -593.08389435, "key_value_pairs": {"perms_num": 1}, "mtime": 25.585116250895492, "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", [5.89109, 8.88258, 7.48102, 14.80676, 9.23925, 9.22297, 5.98185, 8.48503, 12.52603, 12.89896, 13.16039, 7.51515, 8.67407, 8.95117, 5.36751, 7.31369, 6.7095, 12.55275, 14.33419, 7.90798, 10.9104, 13.2805, 10.18437, 6.34538, 8.2041, 10.13421, 14.65913, 10.912, 13.37298, 6.42057, 11.35992, 11.00773, 14.62545, 5.90248, 11.12154, 7.46146, 12.40976, 5.79783, 9.19379, 10.50215, 11.51679, 5.29789, 13.90236, 8.25554, 7.39384, 9.52691, 8.29929, 14.66342, 13.24192, 13.58836, 10.81625, 10.36098, 5.8626, 12.56609, 8.01944, 12.29036, 11.85018, 6.59298, 10.6923, 10.57791, 7.23355, 11.10378, 11.82484, 7.70509, 12.51435, 9.42506, 8.28376, 12.96837, 10.64588, 6.82603, 11.41726, 9.40043, 9.65817, 13.43515, 10.66081, 8.47109, 12.54833, 8.19513, 9.25361, 12.28144, 12.62833, 7.52772, 9.99884, 12.60838, 6.7972, 10.78514, 8.01229, 6.49998, 9.26873, 10.59081, 10.25709, 13.04774, 11.87004, 8.05572, 11.39515, 7.38358, 6.90861, 8.76121, 11.98291, 8.62934, 10.02834, 13.6359, 6.78783, 9.21749, 8.0397, 9.58882, 11.1923, 13.37307, 9.76564, 12.99747, 8.1854, 10.40762, 13.38429, 9.42083, 6.73214, 8.56598, 9.42685, 8.95358, 10.75228, 6.61259, 11.60282, 12.59176, 11.86563, 7.84799, 7.51461, 11.99299, 11.04196, 10.79397, 13.57885, 11.73553, 13.04834, 9.3788, 10.79746, 12.5714, 7.1664, 9.56213, 8.74186, 13.63642, 8.01459, 8.5787, 7.42015, 7.64124, 7.46668, 9.44326, 10.38213, 11.27074, 6.3702, 11.96157, 11.46473, 12.57224, 8.9185, 9.23659, 6.41244, 12.50854, 12.77011, 10.63877, 9.20283, 7.73504, 12.59723, 8.24555, 6.99744, 10.61478, 10.95395, 9.30133, 13.32397, 12.14552, 12.5133, 8.00928, 8.4336, 7.53409, 8.22432, 10.38844, 8.92032, 6.73231, 13.21133, 11.42807, 10.59421, 11.17664, 10.01346, 6.69372, 9.56825, 6.53323, 10.60709, 12.94026, 10.71288, 11.79345, 10.20887, 6.78989, 11.96494, 11.85699, 8.68004, 12.50395, 12.72584, 11.13628, 8.20683, 9.7744, 7.04514, 8.25292, 10.79182, 7.77727, 7.52291, 13.28065, 10.70283, 9.38434, 12.96069, 9.32103, 11.83496, 11.51494, 7.49233, 11.73697, 12.59339, 10.02094, 7.20141, 10.32992, 6.51091, 9.41492, 13.08712, 8.70512, 7.98463, 13.40528, 8.45742, 10.66148, 11.84663, 6.7389, 9.36295, 12.26878, 7.44105, 10.61383, 11.99056, 7.69964, 8.17684, 13.71081, 9.25075, 9.33731]]}, "stress": {"__ndarray__": [[6], "float64", [7.994124888431276e-05, 7.967910550102567e-05, 6.913719658740885e-05, -6.241509125883258e-07, 4.9682412642030735e-06, 8.800527867495394e-07]]}, "unique_id": "783e5053b63b890dda6c57c1623445c2", "user": "mse-gucc"}, "ids": [1], "nextid": 2}