{"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": 20.63555281793464, "energy": -647.74592233, "forces": {"__ndarray__": [[96, 3], "float64", [0.002819, 0.009658, -0.004799, -0.007509, -0.000305, -0.012589, -0.010227, 0.005827, 0.001511, -0.020591, 0.010889, 0.023925, -0.009924, 0.023874, 0.018982, -0.023429, 0.015398, 0.002286, -0.021064, 0.00535, 0.003957, -0.020858, 0.008233, -0.013367, -0.005207, 0.015855, 0.030232, -0.01293, 0.014509, -0.01233, -0.003703, 0.021636, 0.007619, -0.021269, -0.006162, 0.004817, 0.013761, -0.004942, -0.002942, 0.01228, -0.008136, 0.00942, 0.009352, -0.007008, -0.006478, 0.00876, 0.008248, -0.004856, -0.003107, -0.00664, -0.005314, 0.011561, 0.005114, 0.007141, -0.00876, -0.008248, 0.004856, -0.011561, -0.005114, -0.007141, 0.003107, 0.00664, 0.005314, -0.013761, 0.004942, 0.002942, -0.009352, 0.007008, 0.006478, -0.01228, 0.008136, -0.00942, 0.005207, -0.015855, -0.030232, 0.021269, 0.006162, -0.004817, 0.021064, -0.00535, -0.003957, 0.003703, -0.021636, -0.007619, 0.020858, -0.008233, 0.013367, 0.01293, -0.014509, 0.01233, 0.009924, -0.023874, -0.018982, 0.023429, -0.015398, -0.002286, 0.020591, -0.010889, -0.023925, -0.002819, -0.009658, 0.004799, 0.010227, -0.005827, -0.001511, 0.007509, 0.000305, 0.012589, 0.007911, 0.030002, 0.013732, -0.004861, -0.004532, 0.007714, -0.011427, -0.026532, -0.011313, -0.003939, -0.014935, 0.002867, 0.017614, 0.014146, 0.034101, 0.003761, 0.022651, -0.033807, -0.030527, 0.017873, -0.019188, -0.016694, -0.014009, -0.013641, 0.024255, 0.031019, 0.001899, -0.016372, 0.033113, 0.003565, -0.017821, 0.014197, 0.005978, -0.001607, -0.004234, 0.030627, 0.002476, 0.006124, 0.034243, -0.006465, 0.007743, -0.004604, -0.016322, -0.004433, -0.007587, 0.015282, -0.010419, 0.000305, 0.012617, -0.007069, -0.002917, -0.013166, -0.015733, 0.014082, 0.019675, 0.01483, 0.004197, 0.010309, -0.012334, 0.005457, -0.012425, 0.005418, -0.035869, -0.002183, 0.010274, -0.023542, 0.005537, 0.006182, 0.007649, -0.014535, -0.028687, 0.001845, 0.018941, 0.002862, 0.004041, -0.009988, -0.005037, 0.003885, -0.004311, -0.000521, -0.035448, -0.006781, 0.005498, -0.017137, -0.010892, 0.015723, 0.002379, -0.01427, -0.025051, 0.020213, 0.006781, -0.005498, 0.017137, 0.010892, -0.015723, -0.002379, -0.018941, -0.002862, -0.004041, 0.01427, 0.025051, -0.020213, 0.004311, 0.000521, 0.035448, 0.009988, 0.005037, -0.003885, 0.002183, -0.010274, 0.023542, 0.014535, 0.028687, -0.001845, -0.005537, -0.006182, -0.007649, 0.013166, 0.015733, -0.014082, 0.012425, -0.005418, 0.035869, -0.015282, 0.010419, -0.000305, -0.010309, 0.012334, -0.005457, -0.012617, 0.007069, 0.002917, -0.019675, -0.01483, -0.004197, 0.006465, -0.007743, 0.004604, 0.016322, 0.004433, 0.007587, -0.002476, -0.006124, -0.034243, -0.024255, -0.031019, -0.001899, 0.001607, 0.004234, -0.030627, 0.017821, -0.014197, -0.005978, 0.016694, 0.014009, 0.013641, 0.016372, -0.033113, -0.003565, 0.030527, -0.017873, 0.019188, 0.011427, 0.026532, 0.011313, -0.003761, -0.022651, 0.033807, -0.017614, -0.014146, -0.034101, 0.003939, 0.014935, -0.002867, -0.007911, -0.030002, -0.013732, 0.004861, 0.004532, -0.007714]]}, "free_energy": -648.0071541, "key_value_pairs": {"perms_num": 2}, "mtime": 25.08336009991265, "numbers": {"__ndarray__": [[96], "int32", [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 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__": [[96, 3], "float64", [6.07016, 11.57556, 12.57137, 7.61237, 14.26254, 10.86378, 5.5423, 11.99695, 9.1001, 7.64744, 13.46927, 7.55284, 8.90964, 13.29402, 13.40401, 5.31714, 9.14705, 10.97669, 8.33158, 9.75157, 14.55187, 6.08753, 9.02567, 7.29206, 9.44261, 11.64401, 14.6797, 9.64235, 14.27338, 7.4481, 10.72305, 14.75055, 9.30208, 5.49592, 8.01729, 9.15308, 8.6831, 11.17655, 5.47082, 12.07249, 13.49852, 12.66063, 7.15957, 6.83865, 12.36255, 11.59028, 11.10227, 14.51388, 11.01849, 13.00464, 6.25232, 6.85984, 6.27659, 9.35766, 8.40972, 8.89773, 5.48612, 13.14016, 13.72341, 10.64234, 8.98151, 6.99536, 13.74768, 11.3169, 8.82345, 14.52918, 12.84043, 13.16135, 7.63745, 7.92751, 6.50148, 7.33937, 10.55739, 8.35599, 5.3203, 14.50408, 11.98271, 10.84692, 11.66842, 10.24843, 5.44813, 9.27695, 5.24945, 10.69792, 13.91247, 10.97433, 12.70794, 10.35765, 5.72662, 12.5519, 11.09036, 6.70598, 6.59599, 14.68286, 10.85295, 9.02331, 12.35256, 6.53073, 12.44716, 13.92984, 8.42444, 7.42863, 14.4577, 8.00305, 10.8999, 12.38763, 5.73746, 9.13622, 8.00269, 12.2851, 11.80961, 6.60088, 10.75225, 10.57751, 6.96374, 11.25414, 11.96066, 7.6681, 12.5802, 9.44558, 8.11683, 13.27267, 10.66449, 6.55208, 11.55724, 9.34613, 9.63541, 13.45176, 10.617, 8.30065, 12.74193, 8.10516, 9.17387, 12.44776, 12.71675, 7.57842, 9.98732, 12.55691, 7.06589, 10.7191, 8.17289, 6.37894, 9.27818, 10.63839, 10.20632, 12.99563, 11.73513, 8.0193, 11.37014, 7.50013, 7.25998, 8.91325, 11.82928, 8.71906, 9.97446, 13.52416, 6.88645, 9.23891, 8.04782, 9.5846, 11.27491, 13.65587, 9.73945, 13.32792, 7.99786, 10.42466, 13.67249, 9.36527, 6.49526, 8.43396, 9.33521, 8.94002, 10.76678, 6.48725, 11.66801, 12.74541, 11.92879, 7.9033, 7.56756, 11.9355, 11.08765, 10.79705, 13.55769, 11.65346, 12.84307, 9.4158, 10.78997, 12.45536, 7.20451, 9.66773, 8.90253, 13.13434, 8.15747, 8.63782, 7.57379, 7.48854, 7.20663, 9.38804, 10.33227, 11.09747, 6.86566, 11.84253, 11.36218, 12.42621, 8.91235, 9.20295, 6.44231, 12.51146, 12.79337, 10.61196, 9.21003, 7.54464, 12.79549, 8.34654, 7.15693, 10.5842, 11.05998, 9.23322, 13.51275, 12.0967, 12.43244, 8.0645, 8.33199, 7.25459, 8.07121, 10.4154, 8.72509, 6.34413, 13.50474, 11.56604, 10.66479, 11.28094, 10.02554, 6.47584, 9.57534, 6.32751, 10.63473, 13.11355, 10.76109, 11.95218, 10.26055, 6.67208, 12.00214, 11.9807, 8.62986, 12.49987, 12.74002, 11.08675, 8.17072, 9.79368, 7.00437, 8.26487, 10.82613, 7.55224, 7.28325, 13.62106, 10.72182, 9.36161, 12.93411, 9.2809, 11.82711, 11.69935, 7.25807, 11.89484, 12.42158, 10.01268, 7.44309, 10.36459, 6.54824, 9.383, 13.03626, 8.74586, 8.03934, 13.44792, 8.44276, 10.65387, 11.88317, 6.72733, 9.33551, 12.3319, 7.4198, 10.55442, 11.99731, 7.7149, 8.19039, 13.39912, 9.24775, 9.42249]]}, "stress": {"__ndarray__": [[6], "float64", [-3.736791513666307e-05, -4.9507650386506e-05, -2.2257221542899694e-05, -7.78066527632607e-05, -2.7237945825354537e-05, 3.100781733738803e-05]]}, "unique_id": "dfbec6ec0638652876f0dbdf476e6f0c", "user": "mse-gucc"}, "ids": [1], "nextid": 2}