{"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": 20.635543774515615, "energy": -665.75070292, "forces": {"__ndarray__": [[96, 3], "float64", [-0.009181, -0.012735, -0.007608, 0.003971, -0.001579, 0.020789, 0.010627, 0.017557, -0.008084, -0.008251, 0.00587, -0.004514, 0.001339, 0.010418, 0.005597, -0.007868, 0.000906, 0.004457, 0.007902, 0.003824, 0.011185, 0.007913, 0.007267, 0.002073, 0.002258, -0.000758, -0.005205, -0.000576, -0.005893, 0.004802, -0.004461, -0.0028, -0.011458, -0.004111, -0.010046, 0.002539, -0.00286, 0.0052, -0.00904, 0.003405, 0.004524, 0.006202, -0.006874, 0.000728, -0.008368, 0.005497, 0.008766, 0.00166, -0.002701, -0.00605, 0.007466, -0.004936, -0.004445, 0.002737, -0.002834, 0.001748, 0.019587, 0.001544, 0.019522, -0.006016, -0.020187, -0.006995, -0.009107, -0.006945, 0.00284, -0.011824, 0.002919, 0.008599, 0.002883, -0.003243, 0.005009, -0.010839, -0.008085, -0.007826, 0.003032, 0.002003, 0.006011, 0.006055, -0.005694, -0.007179, 0.006655, -0.004512, 0.001447, 0.008973, -0.003334, 0.010027, -0.002083, -0.012806, 0.001321, -0.002611, 0.007755, 0.009647, 0.004807, -0.004607, -0.009289, 0.00652, 0.001667, 0.001251, -0.010706, 0.000507, -0.004182, -0.013413, -0.006275, -0.010763, 0.005168, 0.009974, 0.008107, 0.005557, 0.010191, 0.001066, -0.021624, 0.015589, 0.010305, 0.003675, 0.003228, -0.009436, -0.01598, -0.001142, -0.015146, 0.003058, 0.001747, -0.014941, 0.009261, 0.013113, 0.011184, 0.005179, 0.002534, 0.002648, 0.00452, -0.004649, 0.002249, -0.006413, 0.003405, 0.000671, 0.005088, -0.012143, -0.00051, -0.003482, -0.003925, 0.0115, -0.007303, -0.005627, 0.004133, 0.008019, -0.016341, -0.003649, -0.004888, -0.008155, 0.001906, 0.013802, 0.000936, 0.01793, -0.010164, 0.024677, 0.00275, 0.007335, 0.005539, -0.018875, -0.000834, 0.003504, -0.008862, -0.000362, 0.013808, -0.003724, 0.001515, 0.00559, -0.006107, -0.006604, 0.01019, -0.010016, -0.016191, 0.013027, -0.007032, -0.005736, 0.012067, -0.007404, -0.003398, 0.010997, -0.009345, -0.002966, -0.009662, 0.000238, 0.000407, -0.005226, 0.002467, 0.000254, -0.006583, 0.005632, 0.004837, -0.006916, 0.011243, -0.001512, -0.009807, 0.00612, 0.005135, -0.00661, 0.010196, 0.000123, 0.005262, -0.009014, 9e-06, 0.009266, -0.004136, -0.003018, 0.007346, -0.003012, -0.00314, 0.009291, -0.008058, 0.004518, 0.004757, -0.006647, -0.000962, 0.007492, -0.007974, 0.001459, 0.010611, -0.012872, 0.01577, 0.013942, 0.0087, -0.011043, -0.001557, -0.014643, -0.007436, -0.021624, -0.003096, -0.016376, 0.003103, 0.020548, -0.001582, -0.002356, 0.020193, -0.015446, -0.019643, -0.0074, 2.6e-05, 0.001694, 0.008227, 0.021302, -0.006878, -0.004049, 0.023335, 0.023246, -0.015727, 0.011194, 0.018856, -0.005618, -0.007966, 0.006736, -0.024462, -0.011076, -0.002638, 0.00968, 0.009689, -0.010832, -0.00243, 0.003597, -0.006384, -0.000585, -0.006154, -0.005312, 0.004627, -0.011456, -0.005776, -0.000259, 0.007614, -0.008519, 0.00933, 0.006168, -8.3e-05, 0.000228, 0.011126, -0.000847, 0.002297, -0.005335, -0.00697, 0.000768, -0.00226, -0.00477, 0.00529, -0.002685, -0.001885, 0.007356, 0.006802, -0.007823, -0.004501, 0.000705]]}, "free_energy": -665.75070292, "key_value_pairs": {"perms_num": 6}, "mtime": 25.582972493879023, "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", [10.1384, 14.24225, 12.51976, 7.14996, 12.07197, 6.54302, 6.00895, 8.55727, 12.51915, 8.53565, 11.06482, 5.25995, 12.21623, 13.7377, 12.61968, 7.13068, 6.73794, 12.62081, 11.14487, 11.14364, 14.68977, 12.1952, 14.37285, 9.1919, 10.83639, 13.38717, 6.47392, 9.26707, 8.55783, 14.68939, 7.03616, 8.15884, 6.47265, 6.51722, 6.56114, 9.19268, 10.51759, 11.72213, 5.25485, 12.76147, 12.05452, 13.7297, 8.52179, 8.97709, 5.25515, 13.31235, 13.74994, 10.84205, 8.89947, 6.74, 13.72977, 7.45511, 5.69151, 10.84314, 11.35638, 9.01533, 14.79985, 12.77126, 13.36912, 7.39087, 7.64937, 6.3236, 7.39086, 10.51012, 8.32694, 5.24843, 14.54696, 12.06159, 10.84124, 11.74961, 10.03158, 5.2487, 9.44288, 5.03833, 10.8419, 14.20518, 11.00827, 12.63441, 10.33954, 5.68912, 12.63465, 12.79829, 7.96806, 13.70031, 14.00382, 11.67599, 7.38939, 9.64086, 5.67648, 7.38894, 11.31052, 6.84289, 6.57754, 14.72346, 10.68022, 9.2072, 14.14402, 8.89841, 12.23927, 12.3279, 6.39939, 12.24113, 13.4083, 9.72729, 6.57722, 10.80822, 5.29752, 9.20546, 8.08376, 12.25708, 11.81146, 6.6475, 10.67771, 10.58029, 7.26238, 11.12572, 11.81092, 7.72441, 12.54748, 9.39129, 8.31883, 12.97975, 10.58062, 6.87392, 11.37678, 9.39066, 9.67421, 13.41802, 10.58819, 8.46832, 12.54151, 8.1768, 9.29892, 12.26212, 12.55435, 7.63288, 9.96837, 12.55418, 7.10793, 10.67159, 8.17584, 6.64989, 9.25385, 10.58821, 10.26477, 13.28366, 11.98058, 7.87234, 11.5465, 7.19707, 6.95997, 8.73416, 11.98059, 8.84242, 9.96414, 13.19723, 7.18434, 9.30437, 8.21931, 9.67664, 11.11277, 13.19769, 9.79272, 12.89026, 8.21995, 10.39631, 13.32894, 9.42718, 6.95545, 8.59487, 9.42704, 8.88367, 10.81202, 6.26904, 11.77505, 12.9109, 12.04987, 7.78078, 7.41291, 12.05055, 11.06822, 10.80197, 13.64322, 11.88782, 13.32443, 9.3487, 10.80285, 12.53718, 7.17747, 9.56833, 8.73682, 13.64266, 7.83314, 8.45325, 7.17705, 7.41952, 7.17737, 9.34869, 10.39772, 11.31093, 6.26498, 12.1926, 11.62538, 12.89542, 8.8757, 9.21827, 6.26533, 12.61266, 12.91805, 10.69357, 9.13225, 7.41321, 12.8953, 8.03074, 6.61382, 10.69467, 11.08804, 9.21075, 13.75448, 12.19635, 12.62089, 7.94998, 8.18308, 7.10203, 7.94956, 10.36122, 8.7358, 6.25632, 13.53605, 11.65861, 10.69692, 11.31498, 10.04735, 6.25671, 9.51375, 6.12422, 10.69728, 13.27297, 10.84787, 12.07721, 10.20459, 6.62535, 12.07747, 12.15229, 8.43683, 12.94608, 13.10743, 11.3738, 7.94715, 9.65065, 6.62245, 7.9469, 10.72683, 7.54351, 7.20256, 13.64193, 10.84904, 9.36117, 13.13495, 9.29019, 12.01538, 11.64372, 7.23796, 12.01661, 12.56262, 10.06717, 7.20288, 10.3145, 6.27436, 9.36062, 12.39095, 9.10932, 8.31375, 12.75677, 8.85134, 10.65689, 11.35941, 7.3095, 9.4917, 11.94276, 7.7325, 10.6576, 11.58423, 8.00127, 8.31422, 12.97955, 9.53614, 9.49106]]}, "stress": {"__ndarray__": [[6], "float64", [0.00013017291432942122, 8.116458467298589e-05, 5.604251044130577e-05, 1.2114769213339403e-05, -2.3411900731188102e-05, -6.173476676411131e-05]]}, "unique_id": "67724f15638bad8c10cbc0bc296c9b99", "user": "mse-gucc"}, "ids": [1], "nextid": 2}