{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [17.334256301, 0.132029412, -0.030700904, 0.132105203, 16.902628787, 0.102743863, -0.030864099, 0.10282536, 17.018540961]]}, "ctime": 20.602648742868297, "energy": -588.90464438, "forces": {"__ndarray__": [[78, 3], "float64", [-0.020354, -0.077685, -0.068478, -0.142771, -0.169585, 0.120292, 0.069586, -0.326935, -0.121693, 0.016203, -0.150004, 0.017812, -0.007954, -0.009565, 0.137082, -0.030703, 0.00699, 0.248146, 0.041938, 0.269096, 0.095987, 0.034451, -0.022757, 0.104854, -0.083665, -0.055911, -0.070772, 0.122713, 0.102786, 0.067469, 0.022972, -0.13164, 0.001567, 0.045879, -0.093077, -0.04475, -0.077714, -0.089929, -0.04818, -0.025715, -0.02992, 0.002043, -0.076243, 0.14233, 0.077803, -0.138777, 0.060787, -0.031215, 0.018367, 0.05388, -0.161516, -0.034248, -0.052117, -0.120839, -0.014161, 0.033316, -0.160088, 0.236008, -0.024786, 0.058045, 0.014428, -0.09149, -0.131367, -0.127961, -0.088188, -0.284163, 0.06709, -0.048654, 0.412354, 0.092668, -0.095319, -0.099377, -0.094961, -0.00475, 0.057895, -0.087373, 0.107206, 0.166371, 0.1608, -0.061395, 0.086184, -0.146357, 0.068277, -0.188407, -0.146099, 0.126357, 0.088749, 0.020909, 0.111918, 0.059482, 0.267558, -0.102826, 0.014481, 0.099799, -0.030935, 0.020343, 0.08012, -0.046146, 0.149879, 0.055083, -0.037827, 0.088354, -0.078037, 0.131341, 0.158055, -0.09319, 0.070452, -0.189347, -0.128799, 0.026629, -0.377534, 0.327921, 0.068924, 0.322884, 0.014782, -0.101186, -0.08412, 0.276545, 0.006002, -0.022252, -0.302735, -0.042728, 0.02842, -0.070988, 0.137849, 0.088612, -0.266022, -0.317047, 0.241286, -0.138417, 0.096329, 0.10914, 0.204777, 0.635334, -0.056809, 0.07074, 0.053823, 0.343928, 0.111625, -0.18236, 0.20249, -0.004539, 0.095051, 0.224811, -0.099422, 0.01323, -0.393841, 0.18688, 0.403513, -0.61661, 0.244909, -0.032528, -0.179659, -0.112911, -0.062326, -0.097062, -0.19566, -0.112252, -0.208183, 0.178191, -0.05812, -0.200365, -0.085062, 0.183622, 0.248145, 0.06679, -0.253466, -0.001391, -0.016575, 0.220564, 0.026146, -0.102821, -0.008533, -0.376342, -0.007593, -0.069222, -0.166116, -0.095661, 0.011681, 0.06654, -0.218037, 0.247283, 0.041918, -0.004646, -0.133238, 0.081609, 0.017423, 0.068601, -0.060005, 0.102257, -0.06339, 0.166794, -0.147666, 0.304237, 0.271582, 0.09229, -0.048194, 0.084129, -0.09387, -0.256168, -0.084256, -0.122122, -0.064024, -0.011263, 0.147094, 0.099627, -0.140095, 0.119334, 0.081609, 0.035861, -0.089842, -0.126255, -0.016524, -0.182957, -0.100965, 0.006947, 0.088801, 0.098436, 0.143478, 0.070001, -0.102749, 0.167922, 0.049571, -0.072454, -0.259628, 0.21999, -0.12417, 0.035666, -0.011549, -0.049894, 0.091792, -0.132317, 0.085631, -0.1911]]}, "free_energy": -589.00487523, "key_value_pairs": {"perms_num": 1}, "mtime": 25.33641907354458, "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", [8.38389, 10.19445, 13.1555, 7.44811, 9.87946, 3.97706, 9.47242, 5.90929, 4.98359, 3.95173, 9.65024, 9.60105, 10.2217, 8.56505, 3.76073, 10.46083, 7.47024, 12.7049, 9.55446, 11.21361, 4.90078, 8.16621, 3.72131, 9.25296, 11.11449, 4.71063, 8.08641, 13.04848, 6.26733, 9.17106, 6.63102, 12.26004, 6.06415, 12.74283, 7.54751, 11.31007, 11.17889, 12.73819, 7.71537, 4.20866, 6.77162, 7.79853, 7.37144, 7.35473, 3.98639, 11.12392, 4.89393, 11.09265, 4.27843, 10.67692, 7.71453, 8.27374, 6.95835, 13.10985, 6.7959, 10.91598, 10.41567, 5.00185, 9.4428, 9.32157, 5.94106, 9.8363, 10.46757, 6.35116, 11.26613, 8.01059, 7.0071, 11.63276, 9.13774, 5.24977, 10.21983, 7.96986, 8.39586, 12.07608, 9.13782, 7.02488, 11.38684, 6.64181, 8.03107, 10.93961, 11.13161, 6.42771, 8.63806, 11.13689, 5.75549, 9.36799, 6.78441, 5.28763, 7.93695, 9.24341, 9.00492, 11.61637, 10.34935, 6.65726, 10.04715, 6.01348, 5.99075, 7.50078, 10.32951, 7.56156, 8.59216, 11.87677, 5.68675, 7.93421, 6.75212, 8.41376, 9.83578, 12.1003, 8.51377, 11.5237, 6.80118, 9.12282, 11.99233, 7.92158, 5.24542, 7.13168, 7.97914, 7.53349, 9.39531, 4.97353, 10.39177, 11.18354, 10.34517, 6.79364, 6.30069, 10.32667, 9.79762, 9.28937, 11.77744, 10.64937, 11.77379, 7.88203, 9.46431, 10.78029, 5.92773, 8.37338, 7.32025, 12.06561, 6.60757, 7.21371, 6.02546, 6.25184, 5.96867, 7.9862, 8.98445, 9.40804, 5.51909, 10.75087, 9.96067, 11.10296, 7.50627, 7.83249, 4.97728, 11.12128, 11.13475, 9.16676, 8.04164, 6.24141, 11.07935, 6.88731, 5.52314, 9.18368, 9.83483, 7.78673, 11.85036, 10.75887, 10.82198, 6.7027, 6.99746, 6.04484, 6.80221, 8.94944, 7.76274, 5.5148, 11.95681, 9.93799, 9.1634, 10.03563, 8.56838, 4.85048, 8.26343, 4.82494, 9.21553, 11.77395, 9.24479, 10.34784, 8.94888, 5.39952, 10.48046, 10.61883, 7.12013, 10.73769, 11.54947, 9.68983, 6.66863, 8.39041, 5.68432, 6.85172, 9.37764, 6.39305, 5.97437, 12.20732, 9.22442, 7.91942, 12.0009, 7.76088, 10.51933, 10.46763, 5.62796, 10.5881, 11.22189, 8.56624, 5.84029, 8.99403, 5.2257, 7.97409, 11.50929, 7.42917, 6.6888, 12.21339, 6.9906, 9.17077, 10.43167, 5.59274, 8.026, 10.84411, 6.30597, 9.2967, 10.63697, 6.37791, 6.7648, 12.20648, 7.8485, 7.92141]]}, "stress": {"__ndarray__": [[6], "float64", [0.0006162179544893282, 8.365494681421332e-05, 7.510407931175326e-05, 0.00016609904085800528, 7.745712825221123e-05, -8.595806368166424e-05]]}, "unique_id": "cd47fdd781a8e4f28cb7a61882d9a55a", "user": "mse-gucc"}, "ids": [1], "nextid": 2}