{"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": 20.63555524115537, "energy": -652.46943741, "forces": {"__ndarray__": [[96, 3], "float64", [0.024668, -0.002168, -0.011963, 0.008905, -0.022367, -0.008305, 0.015214, -0.01503, 0.011109, 0.008691, -0.014101, 0.003827, -0.013275, 0.009081, -0.010043, -0.005594, 0.01464, 0.005989, 0.009549, -0.010056, -0.014439, 0.013845, -0.002697, -0.000245, -0.017141, 0.000459, 0.00714, 0.000844, 0.005316, 0.001691, -0.007235, -0.005704, 0.000597, 0.009565, 0.007701, 0.019194, 0.000587, 0.012841, -0.021564, -0.003518, 0.003404, -0.006671, -0.018781, -0.019735, 0.00044, 0.005244, 0.002261, -0.044454, 0.028052, 0.0162, 0.023205, -0.013276, -0.041239, 0.013992, 0.000906, 0.004616, 0.043474, 0.010238, 0.035854, -0.026471, -0.02791, -0.019953, -0.010717, 0.007694, 0.003822, -0.001915, 0.00199, 0.000126, 0.006661, 0.012336, 0.011425, -0.025544, -0.010952, -0.020639, -0.004827, 0.00985, 0.004697, 0.020891, -0.002189, -0.006351, -0.005839, -0.009738, 0.003349, 0.010161, -0.012131, 0.006035, -0.002795, 0.010834, -0.009492, 0.007011, -0.007477, 0.014268, 0.000723, 0.020204, 0.000123, -0.007904, 0.005527, -0.016828, -0.010694, -0.014727, 0.014691, -0.00703, -0.012894, 0.026285, 0.010935, -0.026405, 0.005661, 0.01091, 0.003857, -0.005802, -0.000266, 0.008498, -0.000451, -0.005562, 0.002147, -0.014142, -0.002638, 0.000496, -0.005866, 0.007811, 0.005684, -0.004099, -0.004846, 0.008139, -0.005646, -0.007423, 0.000891, 0.012652, 0.002688, -0.001854, -0.005821, 0.023512, -0.017399, -0.009552, -0.019765, -0.007313, -0.000723, 0.014144, -0.009725, 0.001481, -0.009874, 0.006876, 0.023512, -0.000409, -0.00147, 0.00716, -0.009321, -0.008313, -0.005991, -0.001433, 0.005498, 0.011905, 0.015557, -0.005652, -0.015505, 0.009918, -0.0024, -0.000684, -0.020734, -0.006555, 0.013913, 0.012287, -0.010256, 0.009664, -0.011446, 0.014144, 0.009823, 0.008108, -0.023675, -0.001592, 0.001729, -0.021165, -0.012289, -0.011835, 0.006161, 0.023467, -0.018895, -0.000118, 0.007209, 0.024841, -0.027143, -0.019237, 0.027491, -0.025019, -0.013219, -0.01139, -0.002652, 0.013213, 0.016366, 0.000612, 0.008358, -0.0248, 0.010043, 0.005707, 0.021341, -0.00648, 0.002797, -0.010702, 0.000199, -0.008854, -0.007319, 0.027391, 0.02173, -0.021832, 0.01491, 0.006222, 0.020638, -0.006542, -0.031728, 0.019027, 0.006158, 0.011947, -0.016236, 0.008222, -0.000844, 0.002801, -0.003891, -0.025159, 0.010782, 0.026179, 0.01374, 0.018833, 0.005223, -0.004608, -0.03175, -0.009457, -0.012234, -0.00892, 0.007682, 0.01543, -0.006048, 0.009207, 0.002107, -0.011332, 0.006522, -0.011178, -0.000727, 0.015038, -0.002915, 0.010324, 0.001959, 0.000803, 0.022505, -0.003076, -0.012942, -0.006668, 0.004293, 0.003436, 0.014441, 0.003225, 0.002289, -0.007545, 0.002764, -0.008226, -0.010907, 0.016469, 0.004746, 0.002001, -0.001568, -0.007578, -0.02094, 0.00306, -0.012028, 0.01101, -0.004559, -0.014993, 0.006201, 0.013741, 0.017546, 0.00455, -0.010556, -0.002833, 0.004413, -0.007065, 0.003336, -0.004769, 0.001969, 0.011658, 0.005235, -0.008827, 0.002588, 0.004136, -0.007914, 0.005365, 0.005375, -0.008112, 0.006441, 0.001733]]}, "free_energy": -652.46943741, "key_value_pairs": {"perms_num": 6}, "mtime": 24.993428044221407, "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", [6.35013, 11.89924, 12.2191, 7.36502, 13.8077, 10.64937, 5.76338, 11.93756, 9.61197, 9.49045, 14.8078, 11.00642, 7.59391, 13.63941, 7.453, 8.85176, 13.3863, 13.56898, 6.51562, 9.90488, 13.49787, 5.96221, 11.12411, 7.38969, 5.12304, 9.09948, 10.9636, 8.39313, 9.79359, 14.66282, 6.01859, 8.91487, 7.29316, 9.6777, 11.58452, 14.72953, 9.8167, 14.1911, 7.28339, 10.74532, 14.81053, 9.18426, 5.60239, 7.78648, 9.14109, 8.5281, 11.05065, 5.61034, 11.96271, 13.56065, 12.44986, 7.23389, 7.04201, 12.47665, 11.45329, 8.92398, 14.38819, 12.77978, 12.96822, 7.55311, 8.04303, 6.45703, 7.52322, 10.30169, 8.40933, 5.33731, 14.34393, 12.19524, 10.81582, 11.60799, 10.18428, 5.27175, 9.25332, 5.13266, 10.8561, 14.04229, 11.12139, 12.7172, 10.19679, 5.87747, 12.70429, 10.98593, 6.65746, 6.5011, 14.72798, 11.00068, 8.99491, 14.20484, 8.83545, 12.54926, 12.3152, 6.50573, 12.61022, 13.57433, 9.95586, 6.43372, 10.65003, 5.08369, 9.03326, 13.15263, 6.56753, 10.38786, 12.9361, 7.1125, 7.78009, 14.43589, 8.67094, 9.35174, 8.33437, 12.15786, 11.73188, 6.86698, 10.50584, 10.59942, 7.17677, 11.21156, 11.88395, 7.89845, 12.34997, 9.29539, 8.22697, 13.08798, 10.563, 6.73722, 11.41068, 9.40637, 9.58852, 13.76035, 10.65509, 8.24, 12.88265, 7.95905, 9.17238, 12.57035, 12.87798, 7.36465, 10.00486, 12.791, 6.80009, 10.77341, 8.02639, 6.19571, 9.1902, 10.66844, 10.10875, 12.85304, 11.74703, 8.10543, 11.42878, 7.63739, 7.28287, 8.98783, 11.67489, 8.68863, 9.98538, 13.6172, 6.8056, 9.21337, 8.00633, 9.62214, 11.28713, 13.66875, 9.75081, 13.31803, 7.95434, 10.42501, 13.76602, 9.3378, 6.50083, 8.39191, 9.34792, 8.96364, 10.77614, 6.60147, 11.58511, 12.66902, 11.89318, 7.93592, 7.65548, 11.86191, 10.98632, 10.74273, 13.26547, 11.6791, 12.92103, 9.43783, 10.71375, 12.2584, 7.43456, 9.62184, 8.86756, 13.20027, 8.11288, 8.63909, 7.50052, 7.68917, 7.444, 9.4431, 10.4021, 11.16874, 6.73382, 11.92615, 11.37588, 12.56576, 9.04091, 9.29202, 6.79901, 12.25786, 12.5007, 10.56394, 9.28748, 7.78378, 12.49762, 8.28141, 7.01153, 10.55558, 11.0573, 9.25328, 13.39717, 12.04807, 12.33341, 8.10893, 8.41017, 7.3147, 8.13777, 10.39306, 8.74952, 6.38301, 13.44869, 11.5687, 10.66326, 11.34149, 10.03966, 6.3321, 9.55107, 6.1744, 10.64893, 13.23238, 10.78877, 12.04618, 10.23795, 6.71846, 11.99114, 11.94393, 8.639, 12.36171, 12.67946, 10.98649, 8.25462, 9.87875, 7.10488, 8.32422, 10.82087, 7.49563, 7.20855, 13.70145, 10.77051, 9.34654, 13.28586, 9.2157, 12.04235, 11.72406, 7.1948, 11.97298, 12.69928, 10.00785, 7.12516, 10.40581, 6.13188, 9.32929, 12.5678, 9.0804, 8.26886, 12.88426, 8.72644, 10.70577, 11.45101, 7.17548, 9.40007, 12.35116, 7.33141, 10.59373, 12.02714, 7.6872, 8.11539, 13.48431, 9.26751, 9.4383]]}, "stress": {"__ndarray__": [[6], "float64", [0.00010126848556745585, 4.464551477744294e-05, 7.901750553368204e-06, 2.5072142158673044e-05, -1.2589123906906532e-05, -9.922751208329205e-05]]}, "unique_id": "7795907cc46e9ae595eea7d071777bed", "user": "mse-gucc"}, "ids": [1], "nextid": 2}