{"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": 20.63616071584609, "energy": -621.19948776, "forces": {"__ndarray__": [[84, 3], "float64", [-0.001837, -0.002876, -0.002658, -0.00143, -0.006895, -0.006917, -0.012169, -2.7e-05, -0.000299, 0.004112, 0.006379, 0.003539, -0.00184, 0.006428, 7e-06, -0.001819, 0.004065, 0.001242, -0.003023, 0.001248, -0.001392, 0.005783, 0.003499, 0.002606, -0.003565, 0.001378, 0.005419, 0.003431, 0.001161, -0.00714, -0.006192, -0.008171, -0.000658, -0.000883, 2.1e-05, -0.002262, -0.000515, 0.000287, -0.003248, -0.005221, -0.005316, -0.0086, 0.000444, -0.001817, -0.005164, 0.003654, -0.000276, -0.002583, -0.000259, -0.005143, 0.006497, -0.003292, 0.006741, 0.007167, 0.002916, -0.007507, 0.002744, -0.000605, 0.000863, 0.009219, 0.003303, -0.004414, -0.002059, -0.002296, 0.000295, -0.011605, 0.010069, 0.00209, -0.001671, 0.001, 2.9e-05, 0.002206, -0.000545, 0.005643, 0.000589, -0.004828, -0.002286, -0.002213, 0.011568, -0.003827, 0.003831, -0.007967, 0.001818, 0.002585, -0.004441, 0.001661, -0.012644, 0.002641, -0.00281, 0.005462, 0.00475, -0.017227, 0.007558, 0.006294, -0.006662, 0.01787, -0.003548, -0.011737, -0.001665, -0.007445, 0.004892, -0.010173, 0.009032, -0.000472, -0.008474, -0.004674, 0.001544, -0.011982, -0.008608, 0.002789, 0.003511, -0.002544, -0.006647, 0.007478, 0.00444, 0.008462, -0.011447, 0.015638, -0.004698, -0.009407, -0.001563, -0.000113, -0.001136, -0.00309, -0.000981, 0.005857, 0.003218, -0.01299, -0.004142, -0.003452, -0.005972, -0.004051, -0.003644, -0.000988, 0.012595, 0.01321, -0.00539, 0.010497, -0.006697, 0.00231, -0.008622, 0.015603, 0.000578, -0.004032, 0.010286, -0.006494, -0.008469, -0.004754, 0.000245, 0.005823, 0.007913, -0.007733, -0.00773, -0.010814, 0.001071, -0.001947, 0.00924, 0.010133, 0.002022, 0.0086, 0.011091, -0.002852, -0.005806, 0.018907, 0.010372, 0.004404, 0.00538, -0.004304, 0.004372, 0.005093, -0.004073, 0.000979, -0.006313, -0.000768, 0.002598, -0.0008, 0.004085, 0.006107, 0.005678, 0.010748, -0.000599, 0.002442, 0.000119, -0.005442, -0.005809, -0.004271, -0.011913, 1.9e-05, 0.000665, 0.002736, 0.001783, 0.010043, 0.005815, -0.010669, -0.006555, 0.001509, -0.002715, 0.00134, -0.002748, 0.005021, -0.006264, -0.010655, 0.009535, -0.006471, 0.000108, 0.009705, 0.005987, 0.002968, 0.008996, -0.002893, 0.006459, 0.008227, -0.001, -0.005731, 0.001422, 0.009851, 0.001361, -0.006569, 0.000237, 0.007202, 0.008063, 0.004824, -0.008909, -0.010672, -0.004959, -0.003353, -0.00042, -0.001737, -0.005303, -0.006984, 0.002127, -0.001414, 0.000642, 0.00441, 0.001718, 0.009008, -0.001311, -0.006099, -0.003887, 0.000184, 0.009641, 0.002724, 0.006374, -0.0025, -0.006331, 0.001294, -0.010975, 0.002729, 0.009771, -0.010114, 0.008543, 0.003092]]}, "free_energy": -621.19956991, "key_value_pairs": {"perms_num": 6}, "mtime": 25.159733443070735, "numbers": {"__ndarray__": [[84], "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, 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__": [[84, 3], "float64", [7.2274, 13.39866, 12.43335, 5.09942, 10.80962, 10.84585, 6.07977, 11.49526, 12.74882, 5.56103, 12.22632, 9.15137, 9.10776, 13.23693, 13.72322, 5.95107, 11.09488, 7.24957, 5.75902, 8.88079, 7.56444, 12.12352, 13.63566, 12.72094, 11.39117, 11.19698, 14.66551, 12.26316, 14.39999, 9.17991, 7.37642, 7.90442, 6.27683, 13.45777, 13.52718, 10.86771, 11.21433, 8.91977, 14.74511, 12.64692, 13.29834, 7.25909, 10.42157, 8.21202, 5.33587, 11.61771, 10.15778, 5.25589, 9.245, 5.11149, 10.82051, 10.20132, 5.77825, 12.74072, 12.95653, 8.11112, 13.58445, 14.11306, 11.61269, 7.57819, 9.5818, 5.81049, 7.28031, 12.37771, 6.2762, 12.42362, 13.50172, 9.78925, 6.4172, 10.72274, 5.11322, 9.13361, 7.81883, 12.56084, 12.03049, 6.18339, 10.79515, 10.65532, 6.89359, 11.28826, 12.03623, 7.66978, 12.47915, 9.48826, 8.27085, 12.88387, 10.63677, 6.44627, 11.60051, 9.34181, 9.67257, 13.28111, 10.64475, 8.474, 12.39042, 8.30079, 9.19847, 12.53788, 12.86732, 7.63828, 10.05565, 12.48001, 6.73128, 10.78406, 7.96238, 6.65608, 9.36456, 10.51013, 10.23945, 13.04898, 11.86581, 8.05893, 11.34304, 7.51949, 7.35949, 8.9651, 11.69758, 8.88736, 10.06122, 13.16984, 6.72979, 9.20975, 7.96822, 9.6404, 11.18493, 13.3612, 9.83039, 12.83218, 8.30408, 10.41653, 13.35095, 9.42948, 6.90361, 8.68233, 9.36227, 9.06555, 10.60331, 6.83077, 11.72425, 12.86056, 12.03593, 8.19607, 7.80968, 11.69525, 11.09922, 10.82533, 13.66241, 11.92006, 13.36556, 9.34033, 10.81405, 12.19273, 7.47454, 9.71717, 8.86408, 13.21641, 7.86006, 8.417, 7.13279, 7.80574, 7.53821, 9.35457, 10.44033, 11.08449, 6.78408, 11.97029, 11.46183, 12.61072, 9.01331, 9.25156, 6.63937, 12.59135, 12.87415, 10.67587, 9.36816, 7.74924, 12.52481, 8.36611, 7.04497, 10.5701, 11.09828, 9.21216, 13.68904, 12.20177, 12.5662, 7.94992, 8.40262, 7.39316, 8.13431, 10.40497, 8.68461, 6.33882, 13.04918, 11.45081, 10.54932, 11.3521, 9.99028, 6.31187, 9.57482, 6.15008, 10.65948, 12.75806, 10.72086, 11.77605, 10.2718, 6.6322, 12.04963, 12.18602, 8.42897, 12.86431, 13.13195, 11.3102, 7.97552, 9.71529, 6.67293, 7.96451, 10.73711, 7.65832, 7.39015, 13.29246, 10.79137, 9.38775, 12.82191, 9.29613, 11.80896, 11.76418, 7.09868, 12.02464, 12.69161, 9.9858, 7.13714, 10.40851, 6.15183, 9.32481, 12.69687, 8.91111, 8.19324, 12.95407, 8.64767, 10.60875, 11.61718, 7.03184, 9.45083, 12.20124, 7.42353, 10.61273, 11.8105, 7.79419, 8.2242, 13.18506, 9.35851, 9.39325]]}, "stress": {"__ndarray__": [[6], "float64", [0.00013726951020555047, 0.00013547195557729613, 0.00011900685450321609, 4.706097880915977e-06, 1.4667546445825656e-06, 4.986965791580724e-06]]}, "unique_id": "33adb32fe27c8bb49cc28c5dfa21458b", "user": "mse-gucc"}, "ids": [1], "nextid": 2}