{"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": 20.602648099729812, "energy": -595.59092885, "forces": {"__ndarray__": [[78, 3], "float64", [0.001063, -0.001022, 0.001828, -0.001275, -0.001441, 0.001881, 0.001422, -0.000701, 0.001176, 0.000496, -0.000818, -0.00329, 0.000402, 0.00046, -0.000331, 0.002912, -0.001739, -0.001586, 0.002513, 0.000539, -0.000491, 0.002846, 0.000768, -0.000216, -0.001068, 0.000446, 0.000221, -0.002616, 0.000717, -0.002044, 0.001495, -0.000738, -0.000905, -0.00062, 0.001823, -0.001087, -0.000824, -0.000155, -0.005296, 0.001103, -0.001857, 0.001644, -0.000296, -0.000156, -0.00051, -0.00087, 0.003795, 0.000713, 0.000304, -0.001536, 0.000538, -0.003436, 0.00015, 0.003751, -0.002792, 0.003457, -2.4e-05, 0.004274, -0.000505, 0.001077, -0.002533, -0.001548, 0.002659, -0.001878, 0.000175, -0.004109, -0.000799, 0.000327, 0.002398, 0.002898, 0.003906, 0.001456, -0.001524, -0.002388, 0.001488, -0.006146, 0.003324, 0.002715, -0.00536, 0.003227, 0.004434, -0.001444, 0.002589, -0.002255, 0.00234, 0.002399, -0.006072, 0.00048, 0.003512, -0.005982, 0.002498, 0.002517, -0.003763, 0.005748, -0.001959, -0.002609, 0.004018, 0.00171, 0.002728, -0.001648, 0.004107, -0.002235, -0.002082, -0.003972, 0.000422, -0.001551, 0.001166, 0.000728, 0.001288, 0.001313, 0.004045, 0.000967, -0.002839, -0.007333, 0.000443, 0.001515, 0.002136, 0.006597, -6.5e-05, 0.002473, -0.001271, 0.000233, -0.00247, 0.000124, -0.000534, -0.002562, 0.000354, 0.000336, -0.000175, 0.003146, -0.001057, 0.002363, -0.004007, 0.001625, -0.000948, -0.001047, -0.000863, 0.00485, 0.000694, -0.003363, 0.000932, -0.004075, 0.002495, 0.000219, 0.000993, 0.000801, 0.002728, -0.002026, -0.003059, -0.001308, 0.000103, -0.001778, 0.004595, -0.002608, 0.002937, 0.000709, 0.003556, 0.002071, -0.00012, 0.002607, 0.000852, 0.001124, 0.000411, -0.001905, -0.000793, 0.005118, -0.004451, 0.000928, 0.000631, 0.001324, -0.004633, 0.00188, 0.003237, -0.003784, 0.001603, 0.002602, -0.001409, -0.0015, -0.004781, 0.002666, 0.003235, 0.000876, -0.007092, -0.002423, -0.004287, 0.004695, -0.000357, -0.002162, 0.004672, -0.001628, -0.00295, -0.001247, -0.000493, 0.001535, -0.000503, -0.001366, -0.000147, 0.00179, 0.001821, -0.001737, 0.001216, -0.0021, -0.003439, 0.000805, 0.001034, 0.001731, -0.002144, -0.001139, 0.003737, 0.00101, 0.000588, -0.004526, -0.000826, -0.002028, 4.5e-05, 0.00372, -0.002544, -0.000746, -0.002295, -0.002209, 0.000254, -0.000342, -4.1e-05, -0.001177, 0.001578, -0.001093, -0.003525, 9.3e-05, -0.002029, -0.000817, 0.003494, 0.000741, 0.000107, -0.001912]]}, "free_energy": -595.68392762, "key_value_pairs": {"perms_num": 1}, "mtime": 25.1592043751581, "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", [7.87005, 6.25085, 7.53283, 14.73009, 8.8228, 9.12692, 12.84872, 7.9508, 13.45188, 7.68373, 14.34937, 10.76962, 13.83048, 11.60662, 7.27544, 12.75301, 6.87069, 7.46491, 6.69441, 13.43027, 9.02874, 5.25257, 11.00634, 10.80477, 9.12637, 13.20287, 13.65968, 9.25963, 8.37565, 14.56183, 5.80085, 9.15589, 7.57039, 7.58303, 5.84703, 10.81049, 11.41238, 8.94541, 14.7342, 7.28094, 8.03069, 6.23298, 7.10025, 13.17622, 12.61466, 11.39838, 11.1774, 14.62753, 8.60577, 11.04248, 5.40402, 14.8657, 11.09885, 9.26554, 7.79063, 12.55308, 12.02276, 6.32156, 10.75001, 10.6377, 7.19632, 11.19092, 11.81761, 7.49785, 12.73579, 9.34746, 8.10209, 13.33477, 10.66839, 6.87269, 11.3578, 9.39894, 9.61155, 13.41739, 10.62122, 8.44485, 12.57795, 8.16355, 9.19308, 12.49782, 12.81121, 7.64882, 10.07649, 12.45821, 7.16298, 10.66306, 8.25016, 6.54877, 9.23234, 10.59654, 10.2055, 12.97677, 11.79616, 8.10742, 11.41272, 7.47307, 7.22662, 8.86891, 11.74963, 8.86133, 10.05336, 13.25313, 6.81009, 9.22126, 8.01506, 9.63911, 11.14486, 13.33085, 9.76845, 13.03915, 8.17514, 10.3492, 13.44506, 9.41021, 6.86893, 8.52906, 9.37015, 8.96268, 10.77549, 6.42065, 11.53953, 12.50677, 11.80737, 8.07531, 7.72415, 11.80857, 11.09319, 10.7892, 13.63556, 11.72391, 12.98244, 9.39242, 10.79938, 12.31399, 7.40539, 9.58804, 8.76046, 13.57815, 7.83584, 8.42159, 7.10152, 7.67368, 7.43517, 9.35013, 10.42684, 11.18069, 6.62674, 11.95446, 11.39856, 12.56618, 8.99523, 9.26292, 6.63939, 12.32026, 12.51903, 10.5732, 9.2497, 7.73698, 12.52833, 8.16592, 6.772, 10.61249, 11.10865, 9.19883, 13.71126, 11.99348, 12.3272, 8.15332, 8.29192, 7.1657, 7.99105, 10.30552, 8.86484, 6.73845, 13.19919, 11.4108, 10.58191, 11.19413, 10.02387, 6.7278, 9.66069, 6.49392, 10.58304, 12.94234, 10.69964, 11.78963, 10.25858, 7.00711, 11.78374, 12.13257, 8.4549, 12.77447, 13.0666, 11.27533, 8.00271, 9.78324, 6.97428, 8.14638, 10.71485, 7.66792, 7.42859, 13.80428, 10.81574, 9.34643, 12.97122, 9.28285, 11.7978, 11.5803, 7.41218, 11.81941, 12.39986, 9.99435, 7.51108, 10.39047, 6.54522, 9.40663, 12.76965, 8.89566, 8.21274, 13.21286, 8.5906, 10.62628, 11.76254, 6.95932, 9.41449, 12.32497, 7.44161, 10.59154, 12.10663, 7.55217, 8.05656, 13.7205, 9.22006, 9.35087]]}, "stress": {"__ndarray__": [[6], "float64", [8.849211638677282e-05, 7.461724159993435e-05, 8.919116540887176e-05, -6.753312874205685e-06, 1.9610821673525197e-05, 1.8337553811845013e-05]]}, "unique_id": "8edd3718f03a198baada6722d0501ba5", "user": "mse-gucc"}, "ids": [1], "nextid": 2}