{"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": 20.60264556130285, "energy": -596.45037476, "forces": {"__ndarray__": [[78, 3], "float64", [0.003338, 0.003154, 0.004733, -0.005465, -0.003485, -0.001264, 0.003417, 0.003355, -0.00777, -0.002793, 0.006504, 0.000104, -0.003559, 0.001919, -0.00228, -0.004443, 0.002994, 0.004845, -0.004038, -0.000754, -0.00253, 0.003008, 0.00443, -0.000936, -0.000224, -0.003494, 0.004265, 0.000355, -0.005236, 0.003957, -0.002565, -0.001427, -0.003355, 0.003329, 0.004347, 0.001706, 0.00283, -0.005783, 0.003897, 0.009679, -8.2e-05, -0.000132, 0.002595, -0.00233, -0.003198, -0.001038, 0.002767, -0.003008, 0.001223, 0.003218, 0.006993, -0.004762, -0.003712, 0.001946, -0.002037, -0.001366, -0.004176, 0.000173, 0.00285, 0.000784, -0.002908, 0.004563, 0.001104, -0.000617, 0.000757, -0.003199, -0.000989, 0.001912, -0.002377, -0.00299, 0.001493, 0.003724, 0.004922, 0.001839, -0.002072, -0.000194, 0.001609, 5.1e-05, -0.003383, 0.006822, -0.004252, 0.002365, 0.000588, 0.001346, -4.5e-05, -0.003835, -0.001658, -0.001795, 0.003948, -0.001878, 0.005774, 0.001342, -0.004315, 0.002978, -0.004358, -0.006146, 0.000129, -0.001066, 0.001751, -0.001453, 0.001263, -0.000386, -3.5e-05, 0.001538, -0.003384, 0.000822, -0.006479, 3.2e-05, 0.00144, 0.00033, 0.001795, 0.004435, -0.000752, -0.003544, 0.003413, 0.003815, -0.001333, 0.00274, -0.000544, 0.001329, -0.000127, -0.007177, -0.000599, 0.005656, 0.000261, -0.002019, -0.004128, -0.004461, -0.002912, 0.002701, -0.001514, 0.002637, 0.000268, -0.000704, 0.005677, -0.000431, -0.005811, -0.001099, -0.000245, -0.00223, -0.001551, -0.001032, 0.002088, 0.000696, 0.000527, -0.002677, -0.001595, 0.001236, 0.002267, -0.002378, -0.005019, -0.00083, 0.000577, -0.001673, 0.001189, -0.004266, -0.001027, 0.003006, 0.002737, -0.002368, 0.00305, 0.003129, -0.003276, 0.003545, -0.003374, -0.004741, 0.00025, 0.003538, -0.000455, 0.002977, 0.000322, 0.00048, -0.000762, 0.00112, 0.000712, 0.000705, 0.001407, -0.002995, -0.002578, 0.000936, 0.001179, 0.001748, 0.00509, 0.001397, -0.001913, -0.002164, -0.001414, 0.000229, 0.000142, -0.004366, -0.002685, 0.00363, 0.001326, 0.002728, 0.001745, -0.003211, 0.001828, -0.002075, -0.005411, 0.00209, -0.003022, -0.00157, -0.000562, 0.002519, 0.00028, -0.000172, -0.001115, -0.00388, -0.002285, 0.00312, 0.003909, -0.001135, 0.005403, 0.002305, -0.000493, -0.002138, 0.002531, -0.003303, -0.001975, 0.000931, -0.003859, 0.003396, -0.001671, -0.002626, -0.000669, 0.001573, -0.004463, -0.001838, 0.005402, -0.000834, 0.001541, 0.002996, 0.002462, 0.004257]]}, "free_energy": -596.45037528, "key_value_pairs": {"perms_num": 1}, "mtime": 25.587274536979788, "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", [7.18201, 13.1734, 12.48316, 5.2749, 11.09222, 10.80735, 6.72899, 13.59372, 9.25869, 10.37285, 14.20463, 12.51017, 7.28605, 11.93785, 6.39708, 6.13958, 8.36344, 12.55688, 8.27024, 9.97525, 14.56793, 5.93409, 9.06918, 7.45648, 10.51105, 14.79578, 9.22072, 10.51125, 8.34668, 5.43197, 14.40347, 11.9677, 10.77914, 10.37001, 5.84517, 12.54213, 12.68088, 8.01579, 13.60212, 13.88391, 11.65375, 7.49117, 9.63511, 5.82405, 7.44308, 13.88841, 8.29962, 7.51717, 14.42944, 7.99784, 10.74048, 12.49649, 5.84141, 9.19058, 7.8694, 12.46453, 11.97631, 6.32205, 10.77418, 10.62221, 7.2181, 11.11406, 11.81335, 7.49928, 12.80109, 9.36151, 8.31113, 13.00488, 10.61601, 6.85989, 11.41219, 9.36625, 9.58759, 13.41858, 10.62408, 8.41353, 12.67702, 8.14321, 9.2248, 12.32783, 12.66895, 7.56571, 10.02387, 12.51402, 7.08128, 10.7479, 8.22173, 6.49747, 9.2563, 10.57172, 10.25309, 13.23471, 11.98538, 7.9126, 11.55465, 7.22865, 6.97557, 8.74186, 11.93348, 8.66679, 10.00869, 13.5347, 6.84146, 9.27477, 8.05691, 9.58849, 11.20124, 13.31074, 9.71169, 13.03246, 8.18404, 10.37519, 13.70831, 9.37858, 6.78773, 8.60853, 9.42692, 9.04461, 10.70905, 6.69076, 11.59344, 12.55432, 11.81988, 8.05247, 7.68904, 11.79881, 10.96931, 10.71043, 13.29433, 11.73359, 12.9974, 9.40949, 10.74268, 12.2921, 7.45116, 9.62592, 8.83711, 13.29246, 8.06248, 8.58643, 7.43439, 7.67551, 7.44295, 9.39839, 10.3774, 11.14124, 6.70571, 11.95121, 11.41277, 12.54892, 9.00976, 9.28554, 6.70648, 12.31518, 12.57442, 10.59215, 9.25298, 7.72037, 12.56439, 8.28455, 7.00072, 10.60099, 10.96938, 9.30961, 13.30852, 11.93781, 12.30453, 8.18196, 8.40264, 7.43534, 8.20063, 10.42002, 8.73468, 6.46504, 13.41116, 11.50223, 10.62224, 11.27071, 9.97962, 6.68887, 9.66728, 6.51561, 10.57285, 12.97405, 10.66144, 11.81582, 10.28501, 6.77188, 11.94214, 12.12317, 8.49383, 12.77084, 12.99859, 11.24014, 8.01613, 9.73632, 6.7356, 8.06736, 10.77335, 7.69288, 7.48676, 13.37833, 10.66368, 9.37691, 13.037, 9.31673, 11.85685, 11.61215, 7.45491, 11.77718, 12.4542, 9.98175, 7.33156, 10.37331, 6.43938, 9.42867, 13.00215, 8.73473, 8.0245, 13.43756, 8.48543, 10.63823, 11.87128, 6.73931, 9.37763, 12.31362, 7.44785, 10.63353, 11.91773, 7.69862, 8.18722, 13.38009, 9.3219, 9.38485]]}, "stress": {"__ndarray__": [[6], "float64", [8.526525616869119e-05, 9.35789463243677e-05, 7.08723361244044e-05, 9.755478763755532e-06, -8.257516573543551e-06, 5.342731811756068e-06]]}, "unique_id": "9e2a182307a5f191f1193235b487f1ce", "user": "mse-gucc"}, "ids": [1], "nextid": 2}