{"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": 20.635551398713666, "energy": -667.97351223, "forces": {"__ndarray__": [[96, 3], "float64", [-0.002072, 0.006458, 0.000997, -0.010211, 0.001391, 0.008462, -0.01107, 0.009007, 0.000174, -0.01522, 0.019582, 0.014603, -0.006392, 0.002059, -0.000746, -0.006396, 0.008753, 0.000608, -0.017032, -0.00012, -0.007302, 0.00432, 0.005986, 0.014344, -0.021998, 0.00634, 0.012845, -0.00686, -0.001417, 0.009102, -0.015466, -0.01707, -0.01723, -0.009384, 0.003353, 0.010531, -0.018328, -0.009017, 0.002186, 0.001782, -0.004869, -0.00288, 0.002726, 0.015563, 0.001905, 0.014098, 0.009556, -0.004677, 0.004203, 0.000981, 0.001286, -0.003375, 0.00649, -0.00083, -0.00165, -0.00943, -0.003873, 0.023926, 0.008333, 0.003715, -0.006075, -0.002708, -0.010776, -0.005971, -0.016847, 3.3e-05, 0.00774, 0.003378, -0.006517, -0.004306, -0.008551, -0.008383, 0.001684, -0.009978, -0.001403, 0.010233, 0.005464, -0.006413, -0.004004, -0.003377, -0.00196, 0.002783, 0.002614, 0.002646, 0.007251, -0.000616, 0.005435, 0.011783, 0.001739, 0.0119, 0.026091, 0.002335, -0.004736, -0.003699, -0.007604, -0.007929, 0.010913, -0.0138, -0.000633, 0.01192, 0.001689, 0.00549, 0.000889, -0.024475, -0.01249, 0.007886, -0.006408, -0.013881, -0.00052, -0.021798, 0.030773, -0.036311, -0.04362, -0.040581, 0.028003, 0.044422, 0.0325, -0.015707, 0.01308, -0.022765, -0.010711, 0.009637, -0.004656, 0.003844, -0.003267, -0.009979, -0.018997, -0.009567, 0.005416, 0.002354, 0.00354, 0.014398, -0.009858, 0.022782, -0.022824, 0.000458, 0.005322, 0.008727, 0.008105, 0.001916, -0.04342, -0.008251, -0.021296, -0.010956, 0.027537, 0.017565, 0.00519, -0.018166, 0.005154, 0.017851, 0.00342, 0.017922, 0.012339, 0.000284, 0.002063, 0.018737, 0.014223, -0.014283, -0.008937, 0.011635, -0.012641, 0.010467, 0.014973, 0.001731, -0.000446, -0.038179, 0.017367, -0.026416, -0.025123, 0.006882, 0.014585, -0.008508, -0.007372, 0.000544, -0.011228, 0.018739, 0.010624, 0.017103, 0.003347, 0.055439, 0.036079, -0.01688, 0.014528, -0.006169, 0.00889, -0.003004, 0.009869, -0.007333, -0.002854, -0.006104, 0.007403, -0.00345, -0.004314, 0.00409, -0.019734, -0.015909, 0.018828, -0.022994, -0.001042, -0.015277, -0.003403, 0.01115, -0.006564, -0.016882, 0.001473, -0.00057, -0.020748, -0.00422, -0.000663, 0.026876, -0.021626, -0.009263, -0.023683, 0.00241, -0.005838, 0.023983, -0.011091, 0.000978, 0.005975, 0.007334, 0.02027, -0.011783, 0.020385, -0.022562, 0.018669, 0.003722, 0.012386, -0.005796, 0.010246, -0.003652, -0.032335, 0.00897, 0.042512, -0.011929, -0.007029, -0.020026, 0.009662, 0.015188, -0.00629, 0.017142, 0.004562, -0.004583, -0.010914, 0.004354, 0.016116, -0.000544, 0.003027, 0.011515, 0.001067, -0.052754, -0.002594, -0.004734, 0.051079, 0.003539, -0.007948, 0.013053, 0.029138, 0.040071, 0.013281, -0.014076, 0.010506, 0.02206, 0.010664, -0.008827, 0.009016, 0.019013, 0.014793, -0.005968, -0.016867, 0.011993, 4.4e-05, -0.01883, -0.014178, -0.005224, -0.008556, 0.000236, -0.023978, -0.007562, -0.002222, -0.015048, -0.031192, 0.025937, 0.023967, 0.002226, -0.006816, -0.001893, -0.030802, -0.026872]]}, "free_energy": -667.97351223, "key_value_pairs": {"perms_num": 6}, "mtime": 25.170542700844404, "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", [6.67934, 13.64941, 9.11502, 7.49688, 14.06609, 11.09644, 5.51516, 11.70822, 9.16536, 9.60632, 14.91497, 10.645, 7.99239, 13.45657, 7.29065, 6.54036, 10.2673, 13.45898, 5.1332, 9.2085, 10.82359, 10.2053, 14.17731, 12.73627, 6.17116, 8.1521, 12.58116, 8.30428, 9.99492, 14.71612, 5.81865, 9.24597, 7.41769, 9.66469, 11.79345, 14.51602, 5.59873, 7.78065, 9.17396, 8.70773, 11.24978, 5.51982, 12.35705, 13.70565, 12.38712, 12.30097, 14.25354, 9.41362, 10.7554, 13.13079, 6.40195, 9.68736, 8.22909, 14.48022, 7.35921, 7.7513, 6.53981, 12.60695, 11.89858, 13.78464, 8.62675, 9.00807, 5.28317, 7.37486, 5.98232, 10.83223, 12.76328, 13.28926, 7.41784, 10.78395, 8.3522, 5.48286, 9.45748, 5.0969, 10.88398, 14.18882, 11.12378, 12.27596, 10.40582, 6.02357, 12.70831, 12.45006, 7.91026, 13.5989, 14.05085, 11.5532, 7.7259, 14.16887, 8.96241, 12.58352, 13.22722, 9.99648, 6.21617, 10.36471, 5.24023, 8.90354, 14.08549, 8.38676, 7.61355, 14.3618, 7.91062, 10.58777, 12.56901, 5.79239, 9.35745, 12.62283, 6.73951, 7.26634, 8.2083, 12.17934, 11.68793, 6.69323, 10.66011, 10.59056, 7.37252, 11.03009, 11.68597, 7.40741, 12.855, 9.32416, 8.12494, 13.26869, 10.66063, 6.58679, 11.49379, 9.36068, 9.61009, 13.81055, 10.65047, 8.31776, 12.7261, 8.0612, 9.29285, 12.2556, 12.47512, 7.37061, 10.00364, 12.77965, 7.15776, 10.66154, 8.23691, 6.22746, 9.23111, 10.6596, 10.25094, 13.32633, 12.02994, 8.09044, 11.32177, 7.54729, 6.92642, 8.7048, 11.99477, 8.66076, 10.00121, 13.6781, 6.7544, 9.24232, 8.00413, 9.6138, 11.26587, 13.54035, 9.77419, 12.91779, 8.30641, 10.34386, 13.34707, 9.43455, 6.49679, 8.40601, 9.33836, 8.97164, 10.76462, 6.48344, 11.76053, 12.86116, 11.99212, 8.08705, 7.79384, 11.76227, 10.96953, 10.6993, 13.19273, 11.84949, 13.23969, 9.38691, 10.78253, 12.45068, 7.27959, 9.61522, 8.7762, 13.51619, 7.87659, 8.45169, 7.21959, 7.71288, 7.52285, 9.40864, 10.40986, 11.08174, 6.82614, 12.136, 11.56456, 12.84297, 8.91905, 9.21223, 6.32111, 12.25228, 12.50206, 10.6165, 9.22938, 7.80743, 12.45285, 8.1156, 6.78598, 10.6377, 10.96597, 9.36513, 13.17383, 12.17096, 12.56034, 7.98576, 8.4804, 7.62031, 8.31207, 10.43326, 8.74875, 6.45889, 12.93599, 11.34734, 10.60405, 11.19752, 10.00427, 6.80681, 9.57952, 6.16741, 10.67489, 13.18763, 10.77404, 11.96656, 10.23948, 6.80642, 11.93819, 12.0726, 8.47718, 12.72171, 13.03499, 11.24683, 8.03378, 9.83279, 7.18411, 8.3108, 10.75477, 7.75869, 7.52409, 13.16674, 10.63461, 9.39661, 13.26148, 9.20385, 12.01562, 11.53082, 7.50769, 11.69442, 12.64927, 9.98938, 7.15738, 10.40428, 6.25459, 9.3392, 13.10653, 8.71914, 8.00874, 13.40066, 8.46593, 10.61451, 11.92355, 6.68863, 9.35144, 12.24509, 7.49468, 10.56701, 12.15893, 7.45504, 7.97182, 13.29371, 9.29923, 9.38436]]}, "stress": {"__ndarray__": [[6], "float64", [-5.2934238896615914e-05, -3.694973402522889e-05, -9.992656110539095e-06, -3.090171168224801e-05, 7.989131681130571e-06, -1.0223591948196776e-05]]}, "unique_id": "90181b4520de545ce47f1060d583f395", "user": "mse-gucc"}, "ids": [1], "nextid": 2}