{"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": 20.636173897485854, "energy": -593.66415558, "forces": {"__ndarray__": [[78, 3], "float64", [-0.001279, 0.003161, -0.004033, 0.000142, -0.002261, 0.000766, 0.003273, -0.001631, 0.000693, -0.000306, 0.001768, -0.0021, 0.003439, -0.00267, 6.6e-05, -0.001928, -0.004599, -0.001041, 0.001772, 0.003188, 0.001012, -0.001514, 0.001253, 0.001541, -0.000276, -1.5e-05, 3.5e-05, 0.004102, 0.0043, 0.001042, 0.001716, -0.001089, 0.000313, 0.001581, 0.00362, 0.000548, -0.00076, -0.002436, 0.002448, 0.000363, -0.000541, 0.004319, -0.000222, 0.00025, 0.003445, -0.002966, 0.001307, -0.001537, -0.002578, 0.000901, 0.00116, -0.006053, 0.00182, -0.000245, 0.00264, 0.001217, 0.001399, -0.003563, 0.000845, -0.001675, -0.004802, -0.002963, 0.00114, -0.001926, 0.002981, -0.002856, 0.004451, 0.001812, 0.0022, -0.001728, 0.000567, 0.009069, 0.001637, -0.001593, 0.001717, 0.000729, -0.006756, -0.000845, 0.002569, 0.005829, 0.003213, 0.003233, -0.000988, -0.002132, 0.001116, -0.004945, 0.000514, 0.001055, -0.002336, 0.002586, -0.00232, 0.000918, -0.004397, 0.002348, -0.002287, -0.00085, 0.00242, 0.001313, -0.002563, 0.001666, 0.009066, 0.004243, -0.001196, -0.002902, -0.002127, -0.002514, 0.003608, -0.004994, -0.000545, -0.001141, -0.005238, -0.002676, -0.002202, 0.004344, 0.003801, 0.001584, -0.003764, 0.004468, 0.001609, 0.000201, -0.00162, -0.003589, -0.002421, -0.001258, 0.003114, -0.001174, -0.00063, 0.001571, -0.000973, 0.001643, -0.001572, 0.003979, -0.00587, -0.000346, 0.002031, 0.003463, 0.001376, -0.005074, -0.002037, 0.000118, 0.003761, -0.003395, -0.003744, 0.004034, -0.000115, 0.004386, 0.002518, -0.001513, 0.005167, -0.003292, 0.003285, -0.006684, -0.00107, -0.001634, 0.003106, -0.001533, -0.001402, 0.001365, 0.001161, 0.003194, 0.001902, -0.005066, 0.002444, -0.0014, 0.000118, 0.003707, 0.00255, 0.004767, -0.006109, -0.002403, 0.001257, 0.003478, -0.005443, 0.002211, 5.2e-05, 0.002933, 0.00484, 0.001901, -0.006242, 0.004528, -0.005912, -0.001035, -0.001764, -0.005294, 0.005008, -0.000986, -0.001056, 0.004042, -0.001922, -0.004427, 0.000284, -0.000451, -0.002552, -0.001792, 0.000534, 0.005486, -0.002964, -0.003009, 0.002388, -0.005709, -0.00242, -0.000507, -0.006852, 0.000332, 0.005247, 4.4e-05, -0.003909, 0.000358, -0.002464, 0.002093, -0.00164, -0.005032, -0.004807, 0.001215, 0.001477, 0.002044, -0.003564, 0.007459, -0.000886, 0.000768, 0.003815, -0.005181, 0.002932, 0.002514, 0.00138, -0.003812, 0.000206, -0.004387, -0.002483, -0.001892, 0.002388, 0.005897, -0.00284, -0.001267]]}, "free_energy": -593.67619265, "key_value_pairs": {"perms_num": 1}, "mtime": 25.143433421977637, "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", [7.22594, 13.33827, 12.43102, 5.19321, 10.98354, 10.66454, 6.08894, 11.51854, 12.6736, 9.09422, 13.16758, 13.69809, 7.24916, 11.99405, 6.46988, 9.72429, 14.19545, 7.48388, 6.69014, 6.3774, 9.33641, 10.50708, 11.55381, 5.38147, 13.14847, 13.74063, 10.788, 8.94684, 6.77032, 13.52943, 11.3241, 9.04129, 14.61804, 7.72932, 6.47246, 7.32669, 14.48148, 11.92051, 10.98539, 9.71853, 5.66765, 7.56857, 11.13039, 6.90548, 6.30272, 14.75419, 11.08106, 9.0143, 12.2448, 6.44509, 12.51737, 14.74439, 8.82563, 9.21157, 7.84968, 12.54511, 11.98748, 6.27838, 10.77673, 10.62759, 6.92374, 11.25313, 12.0044, 7.75791, 12.54162, 9.39082, 8.31604, 13.02437, 10.62258, 6.86503, 11.38509, 9.38958, 9.63177, 13.46474, 10.62694, 8.40622, 12.62808, 8.1788, 9.20745, 12.50507, 12.82069, 7.55626, 9.97485, 12.52978, 7.02229, 10.70969, 8.20543, 6.53985, 9.26043, 10.57984, 10.27198, 13.05867, 11.85619, 7.89166, 11.53569, 7.25749, 7.18238, 8.85198, 11.80662, 8.8088, 9.9536, 13.23078, 7.04427, 9.27072, 8.19386, 9.65252, 11.14572, 13.27035, 9.76644, 13.23458, 8.04785, 10.40728, 13.47543, 9.41432, 6.76524, 8.56314, 9.42158, 8.97901, 10.70858, 6.65062, 11.57755, 12.64132, 11.84362, 8.01171, 7.67609, 11.79373, 10.96579, 10.75224, 13.33019, 11.69001, 12.98743, 9.41316, 10.77732, 12.31208, 7.38868, 9.59192, 8.82701, 13.34847, 8.00853, 8.58293, 7.47177, 7.44578, 7.18338, 9.37323, 10.3923, 11.22248, 6.43977, 11.96314, 11.45022, 12.56311, 9.00798, 9.33687, 6.76927, 12.52761, 12.8372, 10.64771, 9.19903, 7.51851, 12.74208, 8.28037, 7.03638, 10.61005, 11.03723, 9.2425, 13.55974, 11.89871, 12.22674, 8.1836, 8.24874, 7.1776, 7.99625, 10.39138, 8.86864, 6.73006, 13.48413, 11.56369, 10.6805, 11.22192, 9.95948, 6.66964, 9.68208, 6.62489, 10.60876, 12.90812, 10.75026, 11.82753, 10.25704, 6.93599, 11.82118, 11.989, 8.58747, 12.61077, 12.79357, 11.10399, 8.17143, 9.75711, 6.67575, 8.01272, 10.831, 7.50767, 7.17993, 13.73726, 10.78449, 9.31902, 12.84492, 9.31586, 11.8149, 11.71366, 7.24622, 11.95253, 12.43931, 9.98187, 7.43695, 10.41723, 6.56175, 9.37705, 12.8278, 8.79216, 8.15657, 13.12275, 8.57702, 10.58608, 11.73949, 6.98103, 9.373, 12.37327, 7.42748, 10.58576, 12.01709, 7.68728, 8.14479, 13.71078, 9.19164, 9.35209]]}, "stress": {"__ndarray__": [[6], "float64", [6.737084950478389e-05, 9.668097635993168e-05, 0.00011033115681823837, -2.424826295405646e-05, 1.3956014405474966e-05, -2.409222522590938e-06]]}, "unique_id": "519e454837f24f41b9fcb5061b72a1ec", "user": "mse-gucc"}, "ids": [1], "nextid": 2}