{"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": 20.636173581175363, "energy": -593.1506841, "forces": {"__ndarray__": [[78, 3], "float64", [0.002368, 0.004647, 0.009714, 0.001275, -0.004315, -0.007358, 0.004074, 0.0004, 0.001207, 0.001506, -0.001146, -0.003726, 0.00425, -0.006834, 0.006612, -0.005946, 0.000931, -0.003258, -0.003725, 0.006295, -0.008355, 0.001911, 0.007329, -0.00255, -0.010578, -0.005847, 3.7e-05, 0.010578, 0.005847, -3.7e-05, -0.001911, -0.007329, 0.00255, 0.003725, -0.006295, 0.008355, 0.005946, -0.000931, 0.003258, -0.00425, 0.006834, -0.006612, -0.001506, 0.001146, 0.003726, -0.004074, -0.0004, -0.001207, -0.002368, -0.004647, -0.009714, -0.001275, 0.004315, 0.007358, 0.001705, -0.012909, 0.001015, -0.001766, 0.009873, 0.006538, 0.000332, 0.015493, 0.002399, 0.000227, 0.003989, 0.014751, -0.012472, -0.003127, -0.017291, 0.006175, -0.011141, -0.003097, 0.003557, 0.002826, -0.010041, 0.022873, 0.021468, -0.009929, -0.010905, 0.009211, -0.009248, 0.01344, -0.001579, 0.009913, -0.002204, 0.00843, -0.000481, 0.010663, -0.005074, 0.004574, 0.002311, 0.005422, -0.006896, -0.003511, -0.006976, 0.003134, 0.00804, -0.008897, 0.009905, -0.016961, 0.000364, -0.004279, 0.000442, 0.008327, -0.002871, -0.004739, -0.015709, 0.013163, -0.014423, -0.011972, 0.009709, 0.004395, 0.001077, 0.013149, -0.010399, 0.003651, 0.018648, -0.00187, -0.007719, -0.008623, -0.00438, -0.0054, 0.000163, -0.012647, -0.001177, -3.6e-05, 0.005794, -0.000658, -0.002038, 0.005567, 0.003322, 0.00381, 0.00626, 0.006108, -0.01, 0.011614, 0.00166, -0.004924, -0.004483, -0.004427, 0.001184, 0.006685, -0.003362, 0.003763, -0.011614, -0.00166, 0.004924, 0.004483, 0.004427, -0.001184, -0.005794, 0.000658, 0.002038, -0.006685, 0.003362, -0.003763, -0.00626, -0.006108, 0.01, -0.005567, -0.003322, -0.00381, 0.00187, 0.007719, 0.008623, 0.012647, 0.001177, 3.6e-05, 0.00438, 0.0054, -0.000163, 0.004739, 0.015709, -0.013163, 0.010399, -0.003651, -0.018648, 0.016961, -0.000364, 0.004279, -0.004395, -0.001077, -0.013149, -0.000442, -0.008327, 0.002871, 0.014423, 0.011972, -0.009709, 0.003511, 0.006976, -0.003134, -0.00804, 0.008897, -0.009905, -0.002311, -0.005422, 0.006896, 0.010905, -0.009211, 0.009248, -0.010663, 0.005074, -0.004574, 0.002204, -0.00843, 0.000481, -0.022873, -0.021468, 0.009929, -0.01344, 0.001579, -0.009913, -0.003557, -0.002826, 0.010041, -0.000332, -0.015493, -0.002399, -0.006175, 0.011141, 0.003097, 0.012472, 0.003127, 0.017291, -0.000227, -0.003989, -0.014751, -0.001705, 0.012909, -0.001015, 0.001766, -0.009873, -0.006538]]}, "free_energy": -593.39481106, "key_value_pairs": {"perms_num": 2}, "mtime": 25.157964482849334, "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", [7.30589, 13.35094, 12.54166, 5.16121, 10.95689, 10.68908, 6.05713, 11.53963, 12.7019, 9.31254, 14.90366, 10.83537, 10.41489, 14.17145, 12.69125, 5.99646, 8.48614, 12.57325, 10.60985, 14.86521, 9.05224, 7.19136, 6.63587, 12.45284, 10.90468, 13.21585, 6.30351, 9.09532, 6.78415, 13.69649, 12.80864, 13.36413, 7.54716, 9.39015, 5.13479, 10.94776, 14.00354, 11.51386, 7.42675, 9.58511, 5.82855, 7.30875, 10.68746, 5.09634, 9.16463, 13.94287, 8.46037, 7.2981, 12.69411, 6.64906, 7.45834, 14.83879, 9.04311, 9.31092, 7.84252, 12.54732, 11.99907, 6.25735, 10.78383, 10.66289, 6.89053, 11.26682, 12.03068, 7.75534, 12.53397, 9.48861, 8.27719, 13.04533, 10.63868, 6.84771, 11.43555, 9.44143, 9.56693, 13.84088, 10.67627, 8.5268, 12.55754, 8.23145, 9.22456, 12.34721, 12.58573, 7.5334, 10.00148, 12.56329, 7.10097, 10.72602, 8.23331, 6.55523, 9.28131, 10.63861, 10.25746, 13.31655, 12.0011, 8.08914, 11.42759, 7.45105, 6.91464, 8.73862, 12.00611, 8.74465, 9.99049, 13.18688, 7.07463, 9.31205, 8.2274, 9.5976, 11.194, 13.20048, 9.78537, 13.06808, 8.16983, 10.42045, 13.80875, 9.32849, 6.88417, 8.63832, 9.48733, 9.06891, 10.70584, 6.73016, 11.55777, 12.59341, 11.77695, 7.8221, 7.42581, 12.00791, 10.96227, 10.73618, 13.27186, 11.72508, 13.04375, 9.36058, 10.82306, 12.53391, 7.1756, 9.58125, 8.84033, 13.28679, 8.06976, 8.57104, 7.49286, 7.76847, 7.45796, 9.47867, 10.41875, 11.15967, 6.71321, 11.93024, 11.42896, 12.50714, 9.03773, 9.26382, 6.72814, 12.23153, 12.54204, 10.52133, 9.17694, 7.46609, 12.8244, 8.27492, 6.95625, 10.63942, 10.93109, 9.29416, 13.26984, 12.1779, 12.57419, 7.99209, 8.44223, 7.40659, 8.22305, 10.4024, 8.806, 6.79952, 13.11583, 11.36168, 10.51267, 11.25535, 10.00951, 6.81312, 9.57955, 6.19125, 10.67151, 12.92537, 10.68795, 11.7726, 10.21463, 6.93192, 11.83017, 11.91086, 8.57241, 12.54895, 13.08536, 11.26138, 7.99389, 9.74254, 6.68345, 7.9989, 10.77544, 7.65279, 7.41427, 13.44477, 10.71869, 9.36139, 12.89903, 9.27398, 11.76669, 11.4732, 7.44246, 11.76855, 12.4666, 9.99852, 7.43671, 10.43307, 6.15912, 9.32373, 13.10947, 8.73318, 7.96932, 13.15229, 8.56445, 10.55857, 11.72281, 6.95467, 9.36132, 12.24466, 7.46603, 10.51139, 12.15748, 7.45268, 8.00093, 13.74265, 9.21617, 9.33711]]}, "stress": {"__ndarray__": [[6], "float64", [0.0001030473156683326, 9.449020665674665e-05, 9.620662166636454e-05, -4.518852607139479e-06, -1.8637146249887412e-05, 4.369056388118281e-08]]}, "unique_id": "2fce605e3510c50472cbaa4d5f52cc6b", "user": "mse-gucc"}, "ids": [1], "nextid": 2}