{"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": 20.602646828337846, "energy": -591.2321879, "forces": {"__ndarray__": [[78, 3], "float64", [0.001551, 0.000962, 0.00026, 0.003326, 5.4e-05, 0.00186, 0.001276, 0.001029, -0.001337, -0.000392, -0.001603, 0.000412, 0.000385, -0.001001, 0.001978, 0.000231, 0.002306, 0.002036, 0.001404, -0.002037, -0.003074, 0.002054, 0.000459, -0.001581, -0.001185, -0.002395, 0.001654, -0.002054, -0.000459, 0.001581, 0.001185, 0.002395, -0.001654, -0.001404, 0.002037, 0.003074, -0.000231, -0.002306, -0.002036, -0.000385, 0.001001, -0.001978, 0.000392, 0.001603, -0.000412, -0.001276, -0.001029, 0.001337, -0.001551, -0.000962, -0.00026, -0.003326, -5.4e-05, -0.00186, 0.000869, 0.00216, -0.005095, -0.001051, 8e-06, 0.00139, 0.001303, 0.002928, -0.001552, 0.000139, -0.001636, -0.00291, -0.001074, 0.000872, 0.000223, -5.8e-05, -0.001833, 0.002124, 0.001095, 0.002257, -0.002653, -0.00227, -0.001988, -0.000913, 0.00059, 0.002751, 0.000489, 0.001147, 0.004596, 0.003839, -0.001838, 0.000897, -0.001245, 0.000768, 0.000559, 0.001916, 0.000484, -0.00133, -0.000334, 0.006532, -0.002386, -0.002085, 0.001796, 0.001876, 0.000233, 0.000906, 0.000652, 0.001478, 0.000343, -0.000828, -3.6e-05, 0.002293, 0.003913, -0.005485, 0.004019, -0.001317, -0.000861, -0.006087, 0.001249, -0.004613, 0.002419, 0.001655, 0.00027, -0.008607, 0.00047, 0.003526, -0.000872, 0.002061, -0.000102, -0.000584, 0.001566, 0.001953, -0.001759, 0.000597, -0.000242, 0.000662, -0.001289, -0.003322, 0.000261, -0.000601, -0.001445, -0.002604, 0.000633, 0.000927, -0.001602, -0.001114, 0.002758, -0.002489, 0.000721, 0.001527, 0.002604, -0.000633, -0.000927, 0.001602, 0.001114, -0.002758, 0.001759, -0.000597, 0.000242, 0.002489, -0.000721, -0.001527, -0.000261, 0.000601, 0.001445, -0.000662, 0.001289, 0.003322, 0.008607, -0.00047, -0.003526, 0.000584, -0.001566, -0.001953, 0.000872, -0.002061, 0.000102, -0.002293, -0.003913, 0.005485, -0.002419, -0.001655, -0.00027, -0.000906, -0.000652, -0.001478, 0.006087, -0.001249, 0.004613, -0.000343, 0.000828, 3.6e-05, -0.004019, 0.001317, 0.000861, -0.006532, 0.002386, 0.002085, -0.001796, -0.001876, -0.000233, -0.000484, 0.00133, 0.000334, -0.00059, -0.002751, -0.000489, -0.000768, -0.000559, -0.001916, 0.001838, -0.000897, 0.001245, 0.00227, 0.001988, 0.000913, -0.001147, -0.004596, -0.003839, -0.001095, -0.002257, 0.002653, -0.001303, -0.002928, 0.001552, 5.8e-05, 0.001833, -0.002124, 0.001074, -0.000872, -0.000223, -0.000139, 0.001636, 0.00291, -0.000869, -0.00216, 0.005095, 0.001051, -8e-06, -0.00139]]}, "free_energy": -591.38250873, "key_value_pairs": {"perms_num": 2}, "mtime": 25.336416540452788, "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", [7.33405, 13.19583, 12.58728, 5.28159, 11.01134, 10.78507, 9.53139, 14.86147, 10.80949, 7.75893, 13.60305, 7.54818, 5.85007, 10.93657, 7.469, 8.24226, 9.97428, 14.62767, 12.14891, 13.60172, 12.51264, 11.38691, 10.90958, 14.61034, 11.03437, 13.14686, 6.40403, 8.61309, 9.09042, 5.38966, 8.96563, 6.85314, 13.59597, 7.85109, 6.39828, 7.48736, 11.75774, 10.02572, 5.37233, 14.14993, 9.06343, 12.531, 12.24107, 6.39695, 12.45182, 10.46861, 5.13853, 9.19051, 12.66595, 6.80417, 7.41272, 14.71841, 8.98866, 9.21493, 7.88754, 12.4669, 11.95881, 6.35393, 10.75681, 10.63146, 7.18034, 11.1479, 11.8567, 7.72003, 12.5037, 9.43142, 8.23104, 13.05185, 10.59764, 6.86098, 11.40914, 9.38134, 9.58508, 13.76602, 10.62784, 8.30601, 12.77716, 8.04965, 9.29369, 12.24058, 12.50586, 7.55715, 10.04915, 12.56091, 6.80857, 10.75324, 8.00168, 6.5698, 9.25309, 10.58729, 10.21651, 12.9975, 11.78877, 8.02979, 11.43887, 7.38199, 7.21107, 8.84441, 11.79568, 8.66226, 10.02475, 13.59966, 7.07842, 9.26686, 8.14061, 9.62123, 11.19245, 13.35163, 9.77271, 13.06244, 8.18454, 10.3448, 13.46218, 9.35023, 6.84464, 8.57018, 9.41234, 9.0466, 10.71452, 6.77923, 11.69122, 12.77065, 11.93098, 7.9931, 7.70025, 11.82838, 11.06764, 10.76908, 13.55623, 11.73516, 12.99143, 9.39067, 10.81271, 12.45239, 7.24492, 9.62416, 8.87742, 13.29004, 7.99667, 8.57595, 7.41656, 7.64871, 7.39041, 9.42753, 10.37584, 11.12258, 6.70996, 12.00333, 11.42405, 12.58344, 8.93236, 9.23092, 6.44377, 12.35129, 12.60959, 10.57247, 9.18729, 7.54761, 12.75508, 8.26484, 7.00857, 10.60933, 10.9534, 9.28548, 13.22077, 12.0069, 12.29975, 8.17162, 8.30878, 7.22935, 8.06902, 10.37877, 8.80755, 6.64837, 13.15536, 11.42982, 10.58766, 11.33774, 9.97525, 6.40034, 9.6552, 6.53782, 10.64977, 12.92158, 10.73314, 11.85939, 10.22729, 6.93756, 11.81546, 11.97021, 8.56113, 12.61801, 12.78893, 11.15559, 8.20432, 9.78349, 7.0025, 8.21123, 10.70631, 7.75942, 7.49414, 13.4302, 10.74691, 9.41271, 13.19143, 9.24676, 11.99832, 11.69399, 7.22284, 11.95035, 12.44285, 9.95085, 7.43909, 10.41492, 6.23398, 9.37216, 12.81966, 8.8521, 8.1433, 13.13902, 8.59086, 10.61866, 11.76896, 6.94815, 9.40236, 12.27997, 7.4963, 10.56858, 12.11246, 7.5331, 8.04119, 13.64607, 9.24319, 9.36854]]}, "stress": {"__ndarray__": [[6], "float64", [7.790027540014894e-05, 8.197598085935072e-05, 8.603296179117483e-05, 7.358739259416362e-06, 4.331607333362981e-06, -4.5313356253912455e-06]]}, "unique_id": "efde369eeb4ea9a75c659dc3ff412a68", "user": "mse-gucc"}, "ids": [1], "nextid": 2}