{"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": 20.635547059994018, "energy": -652.28733979, "forces": {"__ndarray__": [[96, 3], "float64", [0.018521, -0.004621, -0.024262, 0.02788, -0.002673, 0.026987, 0.012909, 0.001536, -0.013272, 0.001677, -0.009826, 0.03101, 0.020749, -0.026126, -0.007974, 0.011121, 0.006551, 0.004717, -0.014814, -0.020233, -0.010536, 0.002713, -0.019925, 0.02667, 0.011377, -0.016907, -0.007086, -0.00067, 0.023076, 0.003452, -0.019083, -0.00526, -0.039138, 0.007937, -0.007951, 0.030818, 0.024558, 0.003287, -0.006367, -5.9e-05, -0.029624, 0.022533, -0.0121, -0.029565, -0.015953, 0.002997, -0.035154, 0.008338, 0.01325, -0.013707, 0.014904, -0.01884, 0.016799, -0.008504, 0.001704, 0.033268, 0.006512, 0.010972, -0.023049, 0.015842, -0.019674, -0.006089, 0.015861, -0.00892, 0.018363, -0.028138, 0.0206, 0.016799, -0.030155, -0.002571, 0.023073, -0.019054, -0.016683, -0.006764, 0.038648, -0.028893, -0.011759, 0.014337, -0.006588, 0.013354, -0.035502, 0.007393, 0.021843, -0.02311, -0.023984, -0.009456, -0.01162, -2.6e-05, 0.011536, -0.030187, -0.017748, -0.005802, -0.011698, 0.019068, 0.011652, 0.02368, -0.010151, 0.014108, 0.010926, -0.014811, 0.03124, -0.000723, 0.016193, 0.011988, 0.018557, -0.017326, 0.008933, 0.014129, 0.087045, -0.025347, 0.067658, -0.077779, -0.01329, -0.072604, 0.081267, 0.032405, 0.064656, 0.029249, 0.003751, 0.001297, -0.011926, 0.003799, -0.037596, 0.013883, -0.010538, -0.009541, -0.008491, -0.009035, -0.043619, 0.03488, 0.002774, 0.010278, -0.11777, 0.012084, -0.049498, 0.021334, -0.010913, 0.00583, 0.05223, 0.008477, 0.014406, -0.001007, -0.018116, -0.016334, 0.037875, 0.017504, 0.011235, 0.000236, 0.012396, 0.028981, 0.036724, -0.019942, 0.008064, -0.01856, -0.020659, -0.035506, 0.016731, 0.034552, -0.007577, 0.017785, -0.014657, 0.018117, 0.024108, -0.020681, -0.003128, -0.028561, -0.038631, -0.014043, -0.020922, 0.019258, 0.014728, -0.017372, 0.018231, 0.023452, -0.004812, 0.02257, 0.011592, 0.037465, 0.021527, -0.003896, -0.003032, -0.04457, -0.041201, -0.010874, 0.002473, 0.002181, 0.003803, -0.039471, -0.003522, 0.005204, -0.022787, -0.02184, 0.02256, 0.025751, -0.023349, -0.04324, -0.021383, 0.022597, -0.020795, -0.017823, 0.014511, -0.022005, -0.038653, 0.008749, -0.018748, 0.014013, 0.026773, 0.005592, 0.040405, -0.003177, 0.007998, -0.019977, -0.039939, 0.0004, 0.001766, 0.00843, -0.045209, 0.005198, -0.008454, -0.018498, -0.030768, -0.015479, 0.052022, 0.007257, -0.008406, 0.009687, 0.029892, -0.017092, -0.009088, -0.036914, 0.002491, -0.014718, 0.031687, 0.035901, 0.038991, 0.016946, 0.003005, -0.001503, -0.029386, -0.002662, 0.034891, 0.024082, -0.003399, -0.028836, 0.020013, 0.015081, -0.00796, 0.034784, 0.002497, 0.050708, 0.076843, -0.072238, -0.092576, -0.089921, 0.060868, -0.021353, -0.021433, -0.005301, -0.030039, 0.021603, 0.008126, 0.0113, 0.035049, -0.000114, -0.048051, 0.024734, -0.014877, -0.00707, -0.002668, 0.038054, 0.008627, -0.029171, -0.011441, -0.01556, -0.01753, 0.007512, -0.011701, 0.007496, 0.033578, -0.026138, 0.018635, 0.019264, 0.042782, 0.009688, -0.010622, 0.020141, 0.023703, 0.0019]]}, "free_energy": -652.28733979, "key_value_pairs": {"perms_num": 6}, "mtime": 25.336419412551137, "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", [7.50695, 13.89884, 10.61382, 5.54305, 12.01899, 9.08899, 9.67302, 14.68283, 10.39461, 7.6316, 13.73883, 7.60906, 7.00186, 10.08604, 13.57951, 5.23287, 9.06747, 10.93128, 10.21532, 14.236, 12.54365, 7.00739, 11.84328, 6.43202, 6.50636, 8.08745, 12.5225, 6.05182, 9.492, 7.47677, 9.50234, 11.57659, 14.69528, 9.72549, 14.42196, 7.66526, 5.59698, 7.94866, 9.06677, 8.53969, 10.79065, 5.2507, 12.31591, 13.56618, 12.52771, 12.3946, 14.27032, 9.10721, 11.29542, 13.27302, 6.40574, 9.28201, 8.50271, 14.74838, 7.62896, 8.16671, 6.42083, 10.75817, 11.46262, 5.26952, 12.38149, 11.64458, 13.71877, 8.66283, 6.74741, 13.56875, 7.5837, 5.7457, 10.90841, 11.47099, 9.26259, 14.73024, 10.52818, 8.4325, 5.30475, 13.97453, 10.66743, 12.35503, 10.28352, 5.5828, 12.39087, 12.96884, 8.11503, 13.59492, 13.60655, 11.79939, 7.64549, 12.37798, 6.26298, 12.33598, 12.89492, 10.07045, 6.28216, 10.27717, 5.38049, 9.38487, 13.97179, 8.48008, 7.47504, 14.44866, 7.95588, 10.89443, 12.49123, 6.01857, 9.60479, 12.66872, 6.70257, 7.45657, 8.16536, 12.20606, 11.75443, 6.59335, 10.70998, 10.60988, 7.30463, 11.07731, 11.70087, 7.80853, 12.34007, 9.28603, 8.23763, 13.05843, 10.53583, 6.53154, 11.56793, 9.34268, 9.6742, 13.57961, 10.54122, 8.24111, 12.86931, 7.93345, 9.24721, 12.30765, 12.56714, 7.59807, 9.96156, 12.64384, 7.32777, 10.81241, 8.3407, 6.29565, 9.2167, 10.66567, 10.24867, 13.2895, 11.97244, 7.83563, 11.60371, 7.13288, 7.16064, 8.71442, 11.87603, 9.0201, 9.96085, 13.13572, 6.94949, 9.36953, 8.12323, 9.57682, 11.25605, 13.6288, 9.73655, 13.34908, 7.95304, 10.42167, 13.14368, 9.30639, 6.54442, 8.45339, 9.33237, 8.9176, 10.83363, 6.29394, 11.72655, 12.80107, 11.98801, 8.31509, 7.77012, 11.65956, 10.78034, 10.56136, 13.103, 11.89944, 13.29592, 9.33136, 10.79956, 12.58404, 7.12112, 9.61303, 8.68888, 13.70534, 8.03754, 8.6191, 7.35608, 7.66499, 7.42252, 9.38865, 10.39736, 11.3012, 6.30753, 11.95054, 11.42895, 12.71564, 9.18721, 9.45579, 6.86382, 12.33784, 12.57729, 10.61029, 9.19092, 7.42856, 12.86737, 8.11808, 6.69208, 10.65526, 11.08495, 9.18129, 13.69174, 11.69305, 12.24005, 8.29561, 8.45857, 7.54603, 8.29845, 10.39958, 8.73567, 6.37098, 13.00116, 11.39678, 10.58787, 10.96215, 10.00615, 6.89744, 9.60451, 6.81802, 10.71289, 12.96527, 10.65237, 11.87781, 10.26394, 6.64463, 12.06572, 12.16409, 8.38139, 12.87774, 12.78286, 11.21668, 8.12339, 9.81794, 7.13807, 8.24481, 10.7531, 7.69265, 7.43298, 13.25026, 10.63754, 9.41398, 12.68587, 9.18493, 11.70463, 11.75551, 7.13643, 12.04666, 12.41969, 9.99209, 7.28533, 10.37602, 6.4896, 9.46361, 13.04559, 8.75174, 8.01473, 13.47531, 8.45277, 10.67007, 11.84451, 6.9125, 9.45909, 12.19071, 7.70508, 10.69339, 12.13928, 7.48706, 8.02885, 13.40832, 9.29179, 9.39209]]}, "stress": {"__ndarray__": [[6], "float64", [0.00034209087368053544, 0.00032681790084949913, 0.0003436013188889993, -8.451003356445932e-06, -4.71233939004186e-06, 4.169328096090017e-06]]}, "unique_id": "836157c3ee94cfc2291bb813481db792", "user": "mse-gucc"}, "ids": [1], "nextid": 2}