{"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": 20.636166124558947, "energy": -610.03609395, "forces": {"__ndarray__": [[84, 3], "float64", [-0.004031, -0.002319, -0.004567, -0.00133, -0.000801, -0.008328, 0.001332, -0.005228, -0.006065, -0.001202, -0.005624, -0.007026, -0.007933, -0.00322, 0.009702, 0.005769, -0.003221, -0.002976, 0.002748, -0.003225, -0.002942, 0.003764, -0.001686, -0.001612, 0.006287, 0.004263, -0.001344, -0.004562, -0.002196, 0.001372, 0.002824, 0.001887, -0.004798, 0.001856, -0.009502, 0.000176, -0.002824, -0.001887, 0.004798, -0.001856, 0.009502, -0.000176, 0.004562, 0.002196, -0.001372, -0.006287, -0.004263, 0.001344, -0.003764, 0.001686, 0.001612, 0.007933, 0.00322, -0.009702, -0.002748, 0.003225, 0.002942, -0.005769, 0.003221, 0.002976, 0.001202, 0.005624, 0.007026, -0.001332, 0.005228, 0.006065, 0.004031, 0.002319, 0.004567, 0.00133, 0.000801, 0.008328, 0.001645, 0.008662, -0.002212, 0.004836, 0.009145, -0.006006, 0.004905, 0.00764, 0.008358, 0.010861, -0.008342, 0.002803, -0.003748, -0.005631, 0.007158, 0.000889, 0.005016, 0.002811, 0.002815, -0.005741, 0.007403, 0.006467, -0.001744, 0.003579, 0.010569, -0.006062, 0.001311, 0.001445, 0.009006, 0.000496, 0.002118, -0.010991, -0.005669, -0.003191, 0.000527, 0.005351, 0.008208, 0.001314, -0.00301, 0.01011, -0.000922, -0.004164, -0.002492, -0.002156, -0.008067, -0.002994, -0.004359, -0.0083, 0.003341, 0.001869, 0.004528, -0.005162, 0.002601, 0.001308, -0.002073, -0.00709, -0.00557, -0.002503, -0.004112, 0.009512, -0.00619, 0.003405, 0.000642, -0.00083, 0.005925, 0.005408, 0.010852, 0.001603, -0.000257, -0.002607, 0.010567, -0.013328, 0.008757, 0.00624, -0.014485, -0.000602, -5.7e-05, -0.008737, -0.000518, 0.004316, 0.003236, 0.00443, 0.00145, 0.002716, 0.008274, -0.006065, 0.004845, 0.007766, -0.002056, 0.006799, -0.00443, -0.00145, -0.002716, -0.008274, 0.006065, -0.004845, -0.008757, -0.00624, 0.014485, -0.007766, 0.002056, -0.006799, 0.000518, -0.004316, -0.003236, 0.000602, 5.7e-05, 0.008737, 0.00083, -0.005925, -0.005408, 0.002607, -0.010567, 0.013328, -0.010852, -0.001603, 0.000257, 0.005162, -0.002601, -0.001308, 0.00619, -0.003405, -0.000642, 0.002994, 0.004359, 0.0083, 0.002503, 0.004112, -0.009512, -0.003341, -0.001869, -0.004528, 0.002073, 0.00709, 0.00557, -0.01011, 0.000922, 0.004164, 0.002492, 0.002156, 0.008067, -0.008208, -0.001314, 0.00301, -0.010569, 0.006062, -0.001311, 0.003191, -0.000527, -0.005351, -0.002118, 0.010991, 0.005669, -0.006467, 0.001744, -0.003579, -0.001445, -0.009006, -0.000496, -0.002815, 0.005741, -0.007403, -0.004905, -0.00764, -0.008358, -0.000889, -0.005016, -0.002811, 0.003748, 0.005631, -0.007158, -0.010861, 0.008342, -0.002803, -0.001645, -0.008662, 0.002212, -0.004836, -0.009145, 0.006006]]}, "free_energy": -610.26605255, "key_value_pairs": {"perms_num": 6}, "mtime": 25.157841116813238, "numbers": {"__ndarray__": [[84], "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, 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__": [[84, 3], "float64", [7.0953, 13.06408, 12.6239, 5.30504, 11.15436, 10.89827, 7.4749, 14.25323, 10.72544, 9.62494, 14.83877, 10.9483, 9.13119, 13.23768, 13.60095, 6.5999, 10.18028, 13.58852, 5.19186, 8.90968, 10.62747, 6.10713, 8.23537, 12.59415, 5.7886, 8.99323, 7.60658, 12.03151, 13.76199, 12.53672, 7.3095, 8.05044, 6.26075, 6.64063, 6.48039, 9.28224, 12.6905, 11.94956, 13.73925, 13.35937, 13.51961, 10.71776, 7.96849, 6.23801, 7.46328, 14.2114, 11.00677, 12.39342, 13.89287, 11.76463, 7.40585, 10.86881, 6.76232, 6.39905, 14.80814, 11.09032, 9.37253, 13.4001, 9.81972, 6.41148, 10.37506, 5.16123, 9.0517, 12.5251, 5.74677, 9.27456, 12.9047, 6.93592, 7.3761, 14.69496, 8.84564, 9.10173, 7.82617, 12.49788, 11.99476, 6.33131, 10.77049, 10.66728, 7.27616, 11.12857, 11.77367, 7.68787, 12.5367, 9.4573, 8.06536, 13.32212, 10.67254, 6.87827, 11.37549, 9.42163, 9.61044, 13.75392, 10.68562, 8.44029, 12.54742, 8.25677, 9.19874, 12.50005, 12.76179, 7.35361, 10.03049, 12.77891, 7.04715, 10.68104, 8.20058, 6.27179, 9.20046, 10.62987, 10.23216, 12.94049, 11.76952, 8.04887, 11.36538, 7.47486, 6.89975, 8.7094, 11.98971, 8.76248, 10.02603, 13.29919, 6.79029, 9.20963, 8.04913, 9.61481, 11.15333, 13.24201, 9.7664, 12.98479, 8.24746, 10.37982, 13.45558, 9.43093, 6.90584, 8.61713, 9.41206, 9.011, 10.65911, 6.74926, 11.70388, 12.84094, 11.99359, 8.02261, 7.74959, 11.7626, 10.97504, 10.75758, 13.25299, 11.70386, 12.95747, 9.4335, 10.77814, 12.24115, 7.48295, 9.59225, 8.882, 13.25932, 7.85288, 8.40699, 7.15262, 7.46895, 7.23106, 9.34223, 10.40775, 11.118, 6.74068, 12.14712, 11.59301, 12.84738, 9.02496, 9.24242, 6.74701, 12.53105, 12.76894, 10.65777, 9.22186, 7.75885, 12.51705, 8.29614, 7.04253, 10.5665, 10.989, 9.34089, 13.25074, 11.97739, 12.25041, 8.2374, 8.29612, 7.15906, 8.00641, 10.38519, 8.84667, 6.75799, 13.09416, 11.38287, 10.58794, 11.23752, 9.97397, 6.70081, 9.62018, 6.54442, 10.56907, 13.20971, 10.79037, 11.95087, 10.2336, 7.01521, 11.75254, 11.95113, 8.63462, 12.52514, 13.10025, 11.2906, 8.01029, 9.76784, 7.05951, 8.23048, 10.80126, 7.49995, 7.23821, 13.72821, 10.79954, 9.37013, 12.95285, 9.31896, 11.79942, 11.55971, 7.45258, 11.74323, 12.64639, 9.96951, 7.22109, 10.38956, 6.24608, 9.31438, 12.72384, 8.87143, 8.22633, 13.12173, 8.62451, 10.57837, 11.93464, 6.67788, 9.32746, 12.31213, 7.4633, 10.5427, 12.17383, 7.50212, 8.00524, 13.66869, 9.22951, 9.33272]]}, "stress": {"__ndarray__": [[6], "float64", [0.00013065351053211425, 0.00012006791105461626, 0.00018084148541334152, -7.926716589871739e-07, 1.497962190211982e-05, 1.635899541894002e-05]]}, "unique_id": "ec9ac81e003411800d7a0175664515be", "user": "mse-gucc"}, "ids": [1], "nextid": 2}