{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [18.240988335, 0.33502652, -0.292685805, 0.334995386, 18.45058627, -0.265758655, -0.292672377, -0.265354224, 18.309836743]]}, "ctime": 20.602623394338774, "energy": -619.86452031, "forces": {"__ndarray__": [[84, 3], "float64", [-0.088994, 0.080472, 0.154206, -0.200941, -0.009052, -0.049871, 0.023421, -0.010076, -0.018484, -0.185148, 0.092507, -0.049695, 0.038342, -0.078866, 0.083655, 0.12033, -0.057141, 0.054467, -0.023034, -0.033591, -0.008396, -0.014981, -0.024162, -0.10753, 0.035984, 0.042131, -0.041421, 0.104763, -0.079149, -0.053401, 0.019353, -0.051071, -0.083931, 0.217172, -0.046695, -0.058035, 0.08207, -0.100516, -0.141188, -0.153475, 0.043456, -0.134377, 0.11135, 0.035866, 0.008131, 0.091468, 0.076983, 0.11518, 0.125265, -0.122588, -0.007839, 0.060332, 0.003285, -0.092684, 0.023411, 0.003423, -0.113137, 0.106267, 0.0428, 0.121967, -0.099406, -0.052705, 0.018606, 0.02024, 0.074953, 0.067649, 0.010543, 0.053397, -0.118358, -0.136916, -0.130412, -0.027558, 0.063726, 0.100787, 0.28312, -0.268949, 0.009912, 0.202494, 0.182663, 0.093797, -0.039859, 0.092237, 0.067018, -0.285135, 0.037833, 0.08358, -0.060432, 0.170239, 0.20111, -0.264681, 0.13862, -0.061731, 0.200355, -1.136299, -0.572373, -0.066473, -0.088431, 0.227634, -0.141087, -0.017873, -0.314867, 0.059854, -0.01818, -0.031451, -0.005282, 0.208273, -0.330991, -0.184543, -0.021882, -0.066453, -0.092832, 0.184137, -0.201444, -0.035974, -0.365556, 0.382771, 0.174191, -0.16014, 0.27847, 0.130054, -0.048188, -0.104462, 0.106546, 0.055799, -0.162977, 0.262302, 1.129302, 0.381816, -0.03065, -0.201836, -0.041722, 0.071867, -0.097698, -0.023614, 0.10966, -0.437794, 0.431275, -0.112231, -0.126871, 0.162269, 0.226041, 0.100613, -0.240657, -0.038047, -0.055249, -0.08796, 0.153633, -0.226074, 0.336567, 0.143609, -0.127694, -0.069496, -0.049836, -0.056014, -0.103444, 0.147075, -0.108028, 0.182052, -0.317734, 0.11069, 0.006219, 0.185997, 0.461773, -0.010587, 0.219332, 0.020597, 0.110558, -0.068877, -0.116418, -0.39415, 0.168459, 0.153527, -0.137252, -0.190632, -0.0885, 0.082797, 0.052608, -0.185944, -0.010862, -0.044039, -0.072643, 0.129061, -0.176459, 0.051814, 0.0476, 0.00453, 0.241154, 0.158282, -0.133507, 0.116344, 0.068017, -0.005511, 0.107568, -0.21454, -0.177717, -0.037975, 0.003118, -0.135622, 0.104979, -0.045329, 0.213704, 0.159422, 0.098036, -0.00506, 0.06592, -0.178172, -0.099706, -0.052076, -0.102972, -0.023271, -0.243336, -0.181024, 0.140442, -0.042786, -0.022794, 0.172683, -0.005213, -0.095945, 0.053381, -0.175404, 0.154006, -0.140365, 0.142149, -0.243402, 0.031554, 0.132726, 0.067168, -0.023842, 0.14459, 0.401418, 0.048529, 0.026167, 0.073044, -0.362089, -0.261058, -0.366006, -0.060465, -0.166092, -0.212971, 0.147849, -0.03495, 0.042788, 0.398841, 0.065223, 0.163711, -0.304291, 0.265552, 0.252195, 0.142289, 0.024096, 0.079322, -0.092703]]}, "free_energy": -619.8647916, "key_value_pairs": {"perms_num": 1}, "mtime": 25.578790437008138, "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", [6.82851, 12.41879, 11.55199, 4.49308, 9.90522, 9.68229, 5.24727, 10.97212, 11.38438, 6.2392, 12.82657, 7.71106, 6.73318, 13.49045, 9.67327, 4.71891, 11.30456, 8.05978, 8.83513, 14.13566, 9.68839, 5.80723, 9.19497, 12.54996, 5.08077, 10.1971, 6.20717, 9.55322, 13.16528, 11.54512, 6.78064, 11.35629, 5.34829, 5.28397, 7.57957, 11.12283, 7.71651, 9.53962, 13.49471, 5.04633, 8.05901, 6.62949, 9.64462, 13.91375, 7.68198, 10.42312, 10.40648, 13.36488, 11.79098, 13.41003, 8.08584, 10.02631, 12.36928, 5.31811, 8.6238, 7.46683, 13.52602, 6.51218, 7.23451, 5.14296, 5.81985, 5.81262, 8.22643, 10.77191, 8.15383, 13.50481, 12.1262, 12.24697, 6.18846, 7.07723, 5.43273, 6.3685, 7.15308, 11.69215, 10.78965, 5.57583, 9.99467, 9.49698, 6.11548, 10.54251, 10.86557, 6.75982, 11.98522, 8.19574, 7.31789, 12.57317, 9.50573, 5.69832, 10.8186, 8.20042, 8.86101, 13.05615, 9.48605, 7.79231, 11.5984, 7.19561, 8.53313, 11.33153, 11.20346, 6.53401, 9.25043, 11.72626, 5.96093, 9.99935, 6.83232, 6.0479, 8.59727, 9.41716, 9.50754, 12.38947, 10.75158, 7.17663, 10.7031, 6.14927, 6.25483, 8.01643, 10.79105, 7.93083, 9.24551, 12.44322, 6.03987, 8.43609, 6.92026, 8.87357, 10.26969, 11.92023, 9.0425, 11.99279, 7.16571, 9.67372, 12.91262, 8.14909, 6.25344, 7.91134, 8.2938, 8.26568, 9.81169, 5.6331, 10.82198, 11.71052, 10.56166, 7.3187, 6.99292, 10.69203, 10.28699, 9.97828, 12.35786, 11.20667, 12.47653, 8.15637, 10.03585, 11.58586, 6.0971, 8.80672, 7.92891, 12.53813, 7.05891, 7.60072, 6.03437, 6.70551, 6.46913, 8.26657, 9.60658, 10.26128, 5.55439, 11.20327, 10.59377, 11.363, 8.22381, 8.42275, 5.60206, 11.56919, 11.73039, 9.38715, 8.48822, 6.96356, 11.45567, 7.50636, 6.22935, 9.50459, 10.34541, 8.39999, 12.52322, 11.4507, 11.64382, 6.80836, 7.46744, 6.30902, 6.89668, 9.57397, 7.94885, 5.56758, 12.42638, 10.58167, 9.40594, 10.44807, 9.121, 5.54949, 8.82517, 5.73729, 9.49693, 12.1804, 9.86861, 10.65621, 9.45637, 6.20201, 10.73321, 11.19381, 7.7585, 11.46101, 12.0792, 10.28624, 6.99567, 8.95345, 6.11738, 7.06709, 9.9287, 6.83115, 6.32176, 12.64469, 9.8536, 8.23077, 12.13413, 8.4644, 10.68068, 10.78474, 6.61855, 10.71582, 11.64242, 9.12807, 6.29703, 9.54874, 5.7215, 8.29099, 12.04232, 7.93348, 7.04824, 12.41737, 7.7054, 9.45126, 10.9702, 6.11182, 8.27976, 11.56685, 6.54303, 9.47003, 11.20798, 6.80774, 7.04968, 12.6609, 8.37945, 8.26234]]}, "stress": {"__ndarray__": [[6], "float64", [-0.00015931452043817015, 8.301207137424734e-05, -0.00013728199322380225, 7.290706809944234e-05, -5.593016327703987e-05, -0.0001758045875487537]]}, "unique_id": "48231da1761b9806d024383c5bd738f1", "user": "mse-gucc"}, "ids": [1], "nextid": 2}