{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [19.680541013, 0.026495651, 0.063079587, 0.02658389, 19.587967893, 0.030943108, 0.063248333, 0.03089683, 19.45224679]]}, "ctime": 20.602643895552323, "energy": -596.38368514, "forces": {"__ndarray__": [[78, 3], "float64", [-0.000823, -0.000331, 0.026353, -0.029705, -0.005112, 0.016263, -0.007964, 0.003901, 0.004754, 0.00395, -0.005833, -0.007459, -0.020882, 0.031232, 0.000343, -0.005475, 0.008575, 0.001584, -0.006034, -0.003295, 0.000223, -0.001606, 0.00393, 0.003172, -0.007285, 0.019332, -0.005393, 0.006034, 0.003295, -0.000223, 0.007285, -0.019332, 0.005393, 0.001606, -0.00393, -0.003172, 0.007964, -0.003901, -0.004754, 0.005475, -0.008575, -0.001584, 0.020882, -0.031232, -0.000343, -0.00395, 0.005833, 0.007459, 0.000823, 0.000331, -0.026353, 0.029705, 0.005112, -0.016263, -0.001911, -0.019032, 0.03596, 0.001591, -0.032701, -0.01956, 0.013864, 0.013313, 0.00352, -0.0079, 0.035707, -0.009438, 0.021954, 0.009639, -0.019864, -0.024147, -0.011117, -0.01884, -0.003114, -0.002987, -0.004784, -0.023035, 0.003321, -0.033683, 0.008789, 0.025761, 0.004171, 0.018287, -0.007242, 0.031604, -0.015337, -0.005864, -0.005169, -0.017404, 0.015019, 0.009828, 0.009078, -0.008611, 0.035524, -0.001415, 0.012037, -0.000995, 0.005719, 0.005516, 0.003797, -0.043436, 0.032652, 0.03066, -0.025185, 0.012176, -0.022194, -0.00966, -0.008104, 0.003489, 0.026763, 0.018096, 0.003446, -0.000875, 0.042113, 0.015825, -0.004452, -0.018397, -0.015582, -0.001199, -0.016257, -0.004861, -0.007306, 0.004554, -0.018243, 0.007732, -0.028221, -0.006886, -0.004797, -0.010161, 0.009426, -0.005724, -0.020319, -0.004527, 0.011619, -0.001817, 0.000138, 0.012332, 0.004965, -0.015247, -0.006987, -0.02382, 0.010298, -0.003755, -0.003746, -0.012046, -0.012332, -0.004965, 0.015247, 0.006987, 0.02382, -0.010298, 0.004797, 0.010161, -0.009426, 0.003755, 0.003746, 0.012046, -0.011619, 0.001817, -0.000138, 0.005724, 0.020319, 0.004527, 0.001199, 0.016257, 0.004861, -0.007732, 0.028221, 0.006886, 0.007306, -0.004554, 0.018243, 0.00966, 0.008104, -0.003489, 0.004452, 0.018397, 0.015582, 0.043436, -0.032652, -0.03066, 0.000875, -0.042113, -0.015825, 0.025185, -0.012176, 0.022194, -0.026763, -0.018096, -0.003446, 0.001415, -0.012037, 0.000995, -0.005719, -0.005516, -0.003797, -0.009078, 0.008611, -0.035524, -0.008789, -0.025761, -0.004171, 0.017404, -0.015019, -0.009828, 0.015337, 0.005864, 0.005169, 0.023035, -0.003321, 0.033683, -0.018287, 0.007242, -0.031604, 0.003114, 0.002987, 0.004784, -0.013864, -0.013313, -0.00352, 0.024147, 0.011117, 0.01884, -0.021954, -0.009639, 0.019864, 0.0079, -0.035707, 0.009438, 0.001911, 0.019032, -0.03596, -0.001591, 0.032701, 0.01956]]}, "free_energy": -596.38555336, "key_value_pairs": {"perms_num": 2}, "mtime": 25.157827221074864, "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", [7.20994, 13.08904, 12.48389, 5.00565, 10.66773, 10.58176, 5.91286, 11.36902, 12.45633, 6.67017, 13.54121, 8.76852, 7.54312, 14.19551, 10.62329, 5.35556, 11.78175, 8.77679, 8.14103, 9.81216, 14.38848, 5.77644, 8.87249, 7.20799, 10.39981, 14.66299, 8.97052, 11.62934, 9.8332, 5.15779, 9.37056, 4.98237, 10.57575, 13.99393, 10.77287, 12.33828, 13.85752, 8.27634, 7.08994, 14.41481, 7.86361, 10.76948, 12.22726, 5.44985, 8.92298, 13.10021, 6.10415, 10.77775, 12.56043, 6.55632, 7.06238, 14.76472, 8.97763, 8.96451, 7.68496, 12.37502, 11.79475, 6.093, 10.62716, 10.42225, 6.74991, 11.1065, 11.78745, 7.29512, 12.70165, 9.10999, 7.95232, 13.18565, 10.45627, 6.35156, 11.42378, 9.08857, 9.47086, 13.29114, 10.39351, 8.32269, 12.4123, 8.03502, 9.07462, 12.06752, 12.31691, 7.41928, 9.84866, 12.32634, 6.9256, 10.57006, 7.9654, 6.49843, 9.17, 10.31535, 10.05864, 12.74879, 11.50341, 7.95866, 11.20299, 7.32978, 7.16762, 8.76338, 11.5316, 8.53037, 9.82312, 13.34996, 6.69356, 9.0877, 7.79359, 9.45219, 11.00882, 13.07737, 9.60262, 12.85811, 7.9796, 10.27333, 13.57577, 9.14669, 6.67796, 8.44911, 9.17967, 8.93735, 10.51603, 6.51615, 11.44734, 12.34566, 11.55791, 7.96513, 7.55704, 11.55103, 10.84142, 10.5523, 13.04553, 11.62522, 12.83712, 9.17634, 10.60439, 12.09852, 7.23181, 9.50454, 8.6597, 13.0863, 7.93605, 8.39928, 7.19466, 7.56469, 7.28533, 9.19261, 10.26583, 10.98566, 6.45997, 11.83433, 11.24608, 12.35161, 8.92895, 9.09306, 6.50074, 12.20568, 12.36003, 10.35366, 9.16598, 7.54684, 12.31446, 8.14515, 6.80824, 10.36992, 10.83302, 9.12933, 13.03012, 11.80525, 12.08832, 7.99524, 8.32303, 7.2997, 7.98836, 10.31818, 8.63654, 6.4689, 13.09242, 11.19625, 10.3666, 11.24, 9.82224, 6.19631, 9.49705, 6.06959, 10.39958, 13.07681, 10.55766, 11.75268, 10.16776, 6.78725, 11.56667, 11.81171, 8.44238, 12.21649, 12.60276, 10.88198, 8.01467, 9.71173, 6.89657, 8.04286, 10.69576, 7.57784, 7.22936, 13.27194, 10.47536, 9.23092, 12.84477, 9.0753, 11.58086, 11.44768, 7.23306, 11.51125, 12.3511, 9.79671, 7.21993, 10.29951, 6.35422, 9.15276, 13.02046, 8.53886, 7.75882, 13.41881, 8.22158, 10.4577, 11.81805, 6.45971, 9.09, 12.47526, 6.94371, 10.43628, 12.08541, 7.27034, 7.75152, 13.67738, 9.0182, 9.12402]]}, "stress": {"__ndarray__": [[6], "float64", [1.463633890019624e-05, 3.694973402522889e-06, -2.2013802686990254e-05, -7.514776987563444e-06, 1.2932406908830111e-05, -2.197011212310907e-06]]}, "unique_id": "97432eeea4bfd1f8b68e15995ced2b2f", "user": "mse-gucc"}, "ids": [1], "nextid": 2}