{"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": 20.635549389226295, "energy": -653.77475074, "forces": {"__ndarray__": [[96, 3], "float64", [0.00079, -0.000344, 0.001718, -0.002094, -0.006046, 0.004121, 0.002279, 0.004574, -0.001629, -0.009241, 0.002664, -0.009386, 0.003683, -0.010459, -0.003432, 0.007922, 0.000242, 0.001067, 0.009081, 3.7e-05, 0.012561, 0.005692, 0.005203, 0.004021, -0.001377, -0.002897, 0.002259, 0.002622, 0.000733, 0.006316, 0.011935, 0.001834, 0.011933, 0.003742, -0.001533, 0.005859, 0.001601, 0.002159, -0.002322, -0.005382, 0.002996, -0.00197, -0.006645, 0.000411, 0.005482, -0.004879, -7.6e-05, -0.000489, 0.002557, 0.00316, 0.005677, 0.002138, -0.000574, -0.001755, 0.004879, 7.6e-05, 0.000489, -0.002557, -0.00316, -0.005677, 0.005382, -0.002996, 0.00197, -0.002138, 0.000574, 0.001755, 0.006645, -0.000411, -0.005482, -0.003742, 0.001533, -0.005859, -0.001601, -0.002159, 0.002322, 0.001377, 0.002897, -0.002259, -0.002622, -0.000733, -0.006316, -0.011935, -0.001834, -0.011933, -0.005692, -0.005203, -0.004021, 0.009241, -0.002664, 0.009386, -0.009081, -3.7e-05, -0.012561, -0.007922, -0.000242, -0.001067, -0.003683, 0.010459, 0.003432, -0.002279, -0.004574, 0.001629, 0.002094, 0.006046, -0.004121, -0.00079, 0.000344, -0.001718, 0.005364, 0.014983, -0.0096, 0.013091, 0.004686, -0.005208, -0.004156, -0.01963, 0.01074, 0.012924, 0.006995, -0.00308, 0.001665, -0.00697, -0.002906, -0.005466, -0.0013, 0.005795, -0.03823, -0.008809, 0.043415, -0.006008, -0.001674, -0.002334, 0.000546, -0.006164, 0.007071, 0.004939, -0.002707, -7.1e-05, 0.007499, -0.000297, 0.00498, -0.007985, -0.001332, -0.003784, 0.010581, -0.011931, -0.011959, 0.008797, 0.002791, -0.000441, -0.007159, 0.01998, 0.005717, -0.008151, 0.004982, -0.006424, -0.002012, 0.005529, 0.004698, 0.002465, 0.000695, 0.002107, -0.009255, 0.002538, -0.000399, 0.033344, 0.002188, -0.035554, 0.003039, -0.007965, -0.018008, 0.002027, 0.000175, 0.00503, -0.007591, 0.005009, 0.003046, 0.011143, -0.016643, -0.005418, -0.004031, 0.003313, -0.003364, -0.003687, 0.001627, 0.007908, 0.005021, -0.012406, 0.010476, -0.00154, -0.004851, 0.002376, 0.001697, 0.002015, 0.004616, -0.010194, 0.004904, 0.006184, 0.00154, 0.004851, -0.002376, -0.001697, -0.002015, -0.004616, 0.004031, -0.003313, 0.003364, 0.010194, -0.004904, -0.006184, -0.005021, 0.012406, -0.010476, 0.003687, -0.001627, -0.007908, -0.002027, -0.000175, -0.00503, -0.011143, 0.016643, 0.005418, 0.007591, -0.005009, -0.003046, -0.002465, -0.000695, -0.002107, -0.003039, 0.007965, 0.018008, 0.008151, -0.004982, 0.006424, -0.033344, -0.002188, 0.035554, 0.002012, -0.005529, -0.004698, 0.009255, -0.002538, 0.000399, -0.008797, -0.002791, 0.000441, 0.007159, -0.01998, -0.005717, -0.010581, 0.011931, 0.011959, -0.000546, 0.006164, -0.007071, 0.007985, 0.001332, 0.003784, -0.007499, 0.000297, -0.00498, 0.006008, 0.001674, 0.002334, -0.004939, 0.002707, 7.1e-05, 0.03823, 0.008809, -0.043415, 0.004156, 0.01963, -0.01074, 0.005466, 0.0013, -0.005795, -0.001665, 0.00697, 0.002906, -0.012924, -0.006995, 0.00308, -0.005364, -0.014983, 0.0096, -0.013091, -0.004686, 0.005208]]}, "free_energy": -653.77475272, "key_value_pairs": {"perms_num": 6}, "mtime": 25.33641881689892, "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", [7.02586, 13.50552, 8.8593, 7.7638, 14.16239, 10.86243, 5.52215, 11.85011, 9.41252, 8.99879, 13.15725, 13.68783, 6.62813, 10.0889, 13.42354, 5.79556, 11.03261, 7.30735, 5.21127, 8.95319, 10.73296, 7.39141, 12.29541, 6.50242, 8.57027, 10.30447, 14.50576, 5.75182, 8.89653, 7.75279, 9.55922, 14.20519, 7.41549, 8.54011, 10.96406, 5.21058, 11.93451, 13.6971, 12.53277, 11.08918, 11.18997, 14.66167, 12.36039, 14.07229, 9.04526, 9.38808, 8.15099, 14.47388, 7.11895, 8.00768, 6.29339, 6.60444, 6.8005, 9.1784, 10.61192, 11.84901, 5.52612, 12.88105, 11.99232, 13.70661, 8.91082, 8.81003, 5.33833, 13.39556, 13.1995, 10.8216, 7.63961, 5.92771, 10.95474, 11.45989, 9.03594, 14.78942, 8.06549, 6.3029, 7.46723, 11.42973, 9.69553, 5.49424, 14.24818, 11.10347, 12.24721, 10.44078, 5.79481, 12.58451, 12.60859, 7.70459, 13.49758, 11.00121, 6.84275, 6.31217, 14.78873, 11.04681, 9.26704, 14.20444, 8.96739, 12.69265, 13.37187, 9.9111, 6.57646, 14.47785, 8.14989, 10.58748, 12.2362, 5.83761, 9.13757, 12.97414, 6.49448, 11.1407, 7.96868, 12.25536, 11.84916, 6.83037, 10.54399, 10.44688, 7.40649, 11.04144, 11.6676, 7.55915, 12.63796, 9.31447, 8.14286, 13.145, 10.65302, 6.55481, 11.45946, 9.30881, 9.64851, 13.17962, 10.5833, 8.57871, 12.33585, 8.24799, 9.14896, 12.45226, 12.83679, 7.45905, 9.95121, 12.70713, 6.70111, 10.80173, 7.88553, 6.3047, 9.15126, 10.63541, 10.21784, 12.68596, 11.80946, 7.88971, 11.55351, 7.16888, 7.21555, 8.75915, 11.82857, 8.80909, 9.99924, 13.45978, 6.77106, 9.26008, 8.02154, 9.7354, 11.11037, 13.04226, 9.68213, 13.30253, 8.05887, 10.32302, 13.49699, 9.45824, 7.04878, 8.77523, 9.41396, 8.84802, 10.75892, 6.24529, 11.68653, 12.73651, 12.03765, 8.21329, 7.86258, 11.676, 11.09115, 10.81201, 13.61292, 11.79148, 13.19292, 9.39978, 10.52987, 12.14325, 7.62308, 9.67776, 8.72145, 13.56819, 7.74452, 8.44147, 7.08591, 7.5588, 7.36241, 9.31194, 10.32224, 11.27855, 6.43181, 12.25548, 11.55853, 12.91409, 8.90885, 9.18799, 6.38708, 12.4412, 12.63759, 10.68806, 9.47013, 7.85675, 12.37692, 8.20852, 6.80708, 10.60022, 11.15198, 9.24108, 13.75471, 11.78671, 12.13742, 8.324, 8.31347, 7.26349, 7.96235, 10.2646, 8.88963, 6.95774, 12.95122, 11.22477, 10.58604, 11.19091, 10.00076, 6.54022, 9.67698, 6.50301, 10.54176, 13.22894, 10.73992, 11.97846, 10.31787, 6.69747, 11.94113, 12.11029, 8.44649, 12.83112, 12.78445, 11.24085, 8.17143, 9.78216, 7.31404, 8.19054, 10.85104, 7.54774, 7.16321, 13.6953, 10.84874, 9.36459, 13.29889, 9.19827, 12.11447, 11.42129, 7.66415, 11.75201, 12.54095, 10.04879, 7.29287, 10.35149, 6.82038, 9.4167, 12.59351, 8.95856, 8.3324, 13.44519, 8.54054, 10.69119, 11.85714, 6.855, 9.34698, 12.44085, 7.36204, 10.68553, 12.03132, 7.74464, 8.15084, 13.16963, 9.45601, 9.55312]]}, "stress": {"__ndarray__": [[6], "float64", [0.00016435141830275796, 8.975290123020126e-05, 0.0001631093579867072, 9.699305181622582e-06, 2.4235779935804696e-05, -1.0173659875189711e-06]]}, "unique_id": "b2e0983ac607791a9e86632cc588a7f9", "user": "mse-gucc"}, "ids": [1], "nextid": 2}