{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [19.20355669, -0.008166321, -0.096709226, -0.008264801, 19.138393624, -0.021345215, -0.096624609, -0.021406289, 19.36650013]]}, "ctime": 20.602649830079056, "energy": -594.57011993, "forces": {"__ndarray__": [[78, 3], "float64", [-0.000218, 0.010009, 0.037002, -0.022485, -0.024956, 0.009658, -0.017877, 0.002278, 0.029256, -0.080225, 0.041473, -0.07646, 0.024417, 0.031256, 0.046916, -0.023801, 0.033568, 0.01084, -0.018479, -0.018929, 0.003859, -0.008683, -0.065313, -0.019623, 0.001455, -0.021103, -0.011253, 0.013465, 0.000469, 0.009305, -0.055012, 0.033811, -0.034761, -0.03612, -0.013157, -0.004305, 0.003112, 0.023903, 0.02546, -0.060978, 0.061672, -0.038018, 0.006655, 0.002107, 0.01137, -0.035164, -0.007625, -0.02764, 0.000147, 0.028624, 0.006768, -0.015365, 0.045543, 0.005749, -0.109066, -0.117675, 0.006619, -0.045244, -0.0826, -0.089034, 0.023616, -0.026204, -0.02861, -0.010887, 0.043498, -0.038172, 0.024485, -0.010287, -0.049601, -0.003982, -0.094535, 0.019516, 0.069303, 0.051166, 0.055758, -0.077649, -0.002881, -0.012437, 0.008891, 0.085666, -0.028521, -0.032645, -0.024666, 0.021333, 0.029967, 0.010442, 0.050762, 0.054695, 0.084724, 0.154009, 0.066073, -0.050765, 0.027157, 0.027116, -0.060192, 0.003101, -0.007141, 0.079386, 0.002666, 0.005052, 0.068275, 0.005316, 0.017575, 0.060594, 0.000362, 0.114784, -0.091695, 0.099707, -0.000609, 0.045483, -0.021033, 0.022039, -0.065595, -0.01745, -0.011585, 0.047458, 0.073277, -0.137643, -0.016268, -0.000141, 0.098579, 0.100407, -0.013117, -0.047773, -0.083543, 0.06235, -0.073982, -0.020145, -0.11534, -0.000566, 0.018863, 0.027885, -0.021114, 0.018518, 0.049564, -0.003029, 0.099755, -0.006609, 0.077553, -0.028031, 0.030826, 0.012627, -0.025265, 0.075588, -0.009646, 0.014772, -0.002802, 0.04404, -0.111882, 0.010826, 0.078672, 0.04916, 0.002896, -0.017531, -0.015863, -0.024643, -0.130492, -0.028517, -0.133711, -0.037724, 0.008315, -0.098414, 0.064246, 0.014603, 0.028647, 0.01031, -0.009628, 0.054343, 0.057561, 0.010262, -0.075104, 0.026018, 0.026277, 0.035139, -0.086101, -0.060244, -0.031684, -0.026362, -0.002943, -0.000248, 0.012632, 0.013487, -0.005212, -0.012498, -0.026573, 0.043531, 0.027527, 0.010764, -0.002044, -0.02372, 0.077303, 0.025721, 0.006536, 0.010303, 0.062875, 0.128509, -0.067785, -0.067301, 0.042274, 0.023069, 0.032966, -0.007419, 0.035396, 0.050303, -0.015953, 0.035534, 0.038117, 0.047915, 0.079758, -0.000582, 0.044967, -0.045856, -0.062655, 0.049195, 0.009637, 0.06433, -0.035155, -0.098285, -0.058739, 0.038123, -0.03677, 0.007951, 0.051445, 0.008502, -0.041263, -0.044167, -0.027442, -0.029672, 0.006137, 0.045083, -0.075711, -0.033625, -0.117955, -0.077714]]}, "free_energy": -594.67927922, "key_value_pairs": {"perms_num": 1}, "mtime": 25.585104179873355, "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", [8.82867, 8.07276, 14.34335, 8.29845, 6.2997, 13.20493, 14.41617, 8.59017, 8.90222, 13.52377, 8.38921, 12.27301, 6.83791, 11.70649, 5.95911, 13.41873, 7.85206, 7.00535, 9.89781, 13.76658, 12.17956, 13.43815, 11.17869, 7.16666, 8.26001, 10.4053, 4.91279, 11.24378, 9.45998, 5.05722, 12.18636, 11.59801, 13.32198, 7.31197, 5.97349, 7.08439, 13.76589, 10.59932, 12.04346, 7.05493, 13.74569, 10.40133, 10.02574, 5.32392, 12.05098, 5.3933, 8.43818, 7.08259, 11.04547, 8.6329, 14.30103, 5.2858, 10.62442, 7.16316, 7.61694, 11.88477, 11.41183, 6.14944, 10.30379, 10.20015, 6.77799, 10.74118, 11.40135, 7.19538, 12.11627, 8.9676, 7.66518, 12.83988, 10.22679, 6.37258, 11.00414, 8.97603, 9.16765, 13.12161, 10.18574, 7.93586, 12.1293, 7.7516, 8.80495, 11.86959, 12.11169, 7.16118, 9.57577, 12.17027, 6.26504, 10.36257, 7.58968, 6.14559, 8.85715, 10.18853, 9.82144, 12.85355, 11.55208, 7.36831, 11.14704, 6.74419, 6.74991, 8.39387, 11.41684, 8.33114, 9.55299, 12.88989, 6.30549, 8.78696, 7.59902, 9.21143, 10.68952, 12.80856, 9.24278, 12.53911, 7.76864, 9.85213, 12.96583, 9.02699, 6.36598, 8.15384, 8.99222, 8.48277, 10.31037, 5.99119, 11.16001, 12.15274, 11.44232, 7.56563, 7.27924, 11.44062, 10.52771, 10.28768, 12.96511, 11.22838, 12.47886, 9.00455, 10.26055, 11.77596, 7.03463, 9.08909, 8.31027, 13.30217, 7.54223, 8.15209, 6.99088, 7.18241, 7.02569, 9.00939, 9.92652, 10.71714, 6.25538, 11.67854, 11.12319, 12.45708, 8.53093, 8.83352, 6.35566, 11.80713, 12.03747, 10.24786, 8.67001, 7.02031, 12.46321, 7.81207, 6.60565, 10.2137, 10.60113, 8.79683, 13.29915, 11.48221, 11.81407, 7.82845, 7.81347, 6.79184, 7.64546, 9.89783, 8.36451, 6.33894, 12.68155, 10.87778, 10.22644, 10.86447, 9.51959, 6.10941, 9.14236, 6.10854, 10.22351, 12.78506, 10.32071, 11.63008, 9.77431, 6.30161, 11.60148, 11.41646, 8.15742, 12.22189, 12.55162, 10.76041, 7.70803, 9.28248, 6.52889, 7.80846, 10.27464, 7.26185, 7.0829, 12.9804, 10.22995, 9.08271, 12.68831, 8.76764, 11.64114, 11.02182, 7.12055, 11.45047, 12.02619, 9.51914, 7.05586, 9.87241, 6.14041, 9.02798, 12.61772, 8.27013, 7.65689, 12.77552, 8.10229, 10.27089, 11.27432, 6.58922, 9.01529, 11.84487, 7.10353, 10.23079, 11.52982, 7.23123, 7.82615, 13.32927, 8.75362, 9.0246]]}, "stress": {"__ndarray__": [[6], "float64", [0.00021561917426276303, 0.0002095586689015304, 0.00017989277602620726, -8.670080326764434e-05, 0.00012271431092399074, 8.93222371005153e-05]]}, "unique_id": "60af6c6ec94b94b92e07ae5e1ca35b68", "user": "mse-gucc"}, "ids": [1], "nextid": 2}