{"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": 20.63616532956953, "energy": -609.8468331, "forces": {"__ndarray__": [[84, 3], "float64", [0.002568, 0.004662, 0.001823, -0.002834, -0.003758, 0.003493, -0.006427, 0.00083, -0.003443, -0.005308, 0.003426, 0.001703, -0.008111, 0.00566, -0.002681, -0.005919, 0.002178, 0.001559, 0.001013, 0.002993, -0.002912, -0.002112, 0.002337, -0.002217, -0.007111, -0.002458, 0.001391, 0.003671, 0.00487, 0.000201, -0.001561, -0.003553, 0.004797, -0.00036, -0.001754, -0.006478, 0.003525, 0.00338, -0.000569, -0.001567, 0.002013, -0.007953, -0.000304, -0.004194, 0.003876, 0.000946, 0.00205, 0.004441, 0.000778, -0.001065, -0.00214, 0.002269, -0.000316, 0.001156, 0.006048, -0.007672, 0.001995, 0.00718, -0.00136, -0.002972, 0.005547, -0.0061, -0.003276, 0.004594, 0.004165, -0.001477, 0.003319, -0.004235, 0.003347, 0.001073, -0.005693, -0.004399, -0.009589, 0.001384, -0.006394, 0.00333, 0.009711, 0.004701, 0.004549, -0.009975, 0.002745, -0.003334, -0.004379, 0.010745, 0.008215, 0.001877, -0.004821, 0.002261, -0.000464, -0.011794, 0.001987, -0.002498, 0.000926, -0.011152, -0.002093, 0.001797, -0.005177, 0.007361, -0.003387, -0.003217, 0.003528, -0.00066, -0.000552, -0.000241, 0.006524, -0.00286, 0.006808, 0.005148, 0.002427, 0.000743, -0.002523, 4.9e-05, -0.002555, -0.00028, 0.004032, -0.002669, 0.001732, -0.003364, 0.003431, 0.00422, -0.005245, 0.006879, -0.00612, 0.004928, -0.00535, 0.004, 0.003928, -0.001689, -0.001065, -0.011846, 0.007922, 0.004168, 0.005738, 0.00124, -0.001124, 0.000892, -0.003686, -0.000345, 0.005096, -0.002837, -0.003985, 0.00063, -0.002068, 0.000697, 0.003743, 0.001997, 0.002282, 0.006636, -0.00584, 0.01378, -0.00217, -0.004823, -0.009849, -0.002283, -0.010772, -0.005988, 0.010722, 0.003844, -0.003059, 0.001771, -0.006147, 0.003293, 0.003395, 0.005695, -0.001532, -0.002098, 0.004546, 0.002866, -0.003855, -0.005605, 0.010337, -0.007267, -0.003706, -0.008853, 0.004535, 0.012363, 0.003332, -0.004745, -0.001908, 0.000995, -0.002421, -0.000121, 0.00077, -0.001024, 0.002957, 0.006901, -0.004874, 0.004621, -0.003287, 0.003852, -0.002848, -0.005062, 0.004144, 0.001812, -0.001676, -0.001673, -0.000392, 0.00014, -0.001719, 0.003289, -0.002112, -0.002396, -0.004179, 0.002046, -0.001119, -0.007089, 0.00474, -0.002879, 0.002743, 0.001862, -0.003579, -0.003309, -0.001648, 0.001443, 0.000735, 0.003024, -0.009945, 0.00327, -0.002794, -0.006694, 0.014262, 0.003723, 0.005233, -0.00894, -0.005697, 0.009186, 0.002478, -0.008321, 0.005718, -0.001876, 0.002746, 0.005017, -0.001013, -0.006523, 0.002117, -0.000665, 0.004652, -0.00244, 0.003378, -0.002462, 0.006968, 0.004156, -0.002227, -0.007301, 0.000708, 0.008059, 0.002805, 0.001745, 0.004359, 0.000553, -0.012154, -0.002987]]}, "free_energy": -610.13504575, "key_value_pairs": {"perms_num": 6}, "mtime": 25.1855635307805, "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", [7.17636, 13.17872, 12.46202, 5.28599, 11.10785, 10.81948, 6.71482, 13.57838, 9.27072, 10.24902, 14.28437, 12.41836, 7.1365, 11.9261, 6.48349, 6.10842, 8.51578, 12.63136, 9.48527, 11.52269, 14.65713, 9.76353, 14.23073, 7.48795, 5.59917, 7.99073, 9.0707, 8.72037, 10.90706, 5.33093, 12.32731, 13.54278, 12.50709, 7.36427, 6.70226, 12.53667, 11.25886, 9.0626, 14.66774, 12.65032, 13.30835, 7.49369, 7.67867, 6.47434, 7.46371, 11.60725, 9.98111, 5.34393, 9.44589, 5.19558, 10.92967, 14.09581, 11.08232, 12.51179, 12.71593, 7.87181, 13.51429, 13.99732, 11.56092, 7.58146, 9.79081, 5.84124, 7.3698, 13.89595, 8.29687, 7.53706, 14.42058, 7.98158, 10.72925, 12.50993, 5.85599, 9.17855, 7.88937, 12.47278, 11.96804, 6.33394, 10.76083, 10.63954, 7.22734, 11.1284, 11.81935, 7.49707, 12.78283, 9.34612, 8.30313, 13.00247, 10.59963, 6.85344, 11.40136, 9.37928, 9.60783, 13.36168, 10.59379, 8.35515, 12.69563, 8.09631, 9.22396, 12.39909, 12.68899, 7.62619, 10.02111, 12.48785, 7.1291, 10.71121, 8.24822, 6.44726, 9.24676, 10.62428, 10.23366, 13.25956, 11.98287, 7.8803, 11.56387, 7.22868, 6.95627, 8.75851, 11.95139, 8.81676, 9.99, 13.27137, 7.11051, 9.28622, 8.20205, 9.6045, 11.26449, 13.57671, 9.73661, 13.2496, 8.02112, 10.38398, 13.40281, 9.39781, 6.57001, 8.45659, 9.36713, 8.96107, 10.78845, 6.40397, 11.72114, 12.77404, 11.99229, 7.87015, 7.48839, 11.94539, 11.02941, 10.74853, 13.32827, 11.68506, 12.97158, 9.39758, 10.74379, 12.28786, 7.37333, 9.62565, 8.8831, 13.26379, 8.05865, 8.60156, 7.48746, 7.65816, 7.37463, 9.43317, 10.39361, 11.21083, 6.6724, 11.94577, 11.41413, 12.62754, 9.05331, 9.29919, 6.73665, 12.30581, 12.5211, 10.60219, 9.27016, 7.72177, 12.51271, 8.2253, 6.9636, 10.56606, 11.07069, 9.25541, 13.59494, 12.10644, 12.49455, 8.00843, 8.26926, 7.19848, 8.05551, 10.35616, 8.87274, 6.73044, 13.11749, 11.41643, 10.6024, 11.32457, 10.01532, 6.42436, 9.59056, 6.26288, 10.63307, 13.17091, 10.7537, 11.97847, 10.21451, 7.03182, 11.79726, 12.14169, 8.46761, 12.76922, 13.02777, 11.2302, 8.01794, 9.76019, 6.72223, 8.05025, 10.75412, 7.74958, 7.51372, 13.31951, 10.66654, 9.40634, 13.07237, 9.26872, 11.90295, 11.56362, 7.48981, 11.7491, 12.52102, 10.00359, 7.31239, 10.38179, 6.3878, 9.37668, 13.00519, 8.75703, 8.03239, 13.42223, 8.47933, 10.65289, 11.85752, 6.74579, 9.36, 12.30761, 7.43893, 10.61944, 11.93038, 7.71158, 8.18164, 13.38259, 9.3151, 9.40037]]}, "stress": {"__ndarray__": [[6], "float64", [9.168152755009918e-05, 9.128207096604264e-05, 0.00011726547345709464, -8.719388248858912e-06, 3.557660201753457e-07, 1.865587077726506e-05]]}, "unique_id": "69150b055cf7f109358763b3ef804b23", "user": "mse-gucc"}, "ids": [1], "nextid": 2}