{ "1": { "numbers": [ 41, 41, 41, 17, 17, 17, 17, 17, 17, 17, 17 ], "positions": [ [ -1.4109768767805901, 5.047045964349302, 16.640590773786997 ], [ 3.4010065795030817, 1.600181481616463, 16.64056385968892 ], [ 1.4110023046683586, 5.047029327066935, 16.640590084347853 ], [ -3.044322957583748e-05, 5.861688929557895, 18.46437106652887 ], [ 3.401016624001821, 3.8980923479067617, 15.295284385082057 ], [ 5.1074070754456615, 2.9129160282493975, 17.98680457570153 ], [ 1.6946042657282294, 2.9128986602512787, 17.986831168393515 ], [ -2.58922963746489e-06, 3.937857445176216, 14.995672233548488 ], [ 1.7350035335559075, 0.9327900251687062, 14.995568103925498 ], [ 5.0670338675521265, 0.9328050953330242, 14.99557534460814 ], [ 3.401020722192217, 5.868521537013862, 17.986804756539474 ] ], "cell": [ [ 6.802020524674695, 2.3069100638706542e-06, 0.0 ], [ -3.401008264494623, 5.890722161706067, 0.0 ], [ -1.7518273735587473e-17, -2.9759744483375956e-24, 33.4567632 ] ], "pbc": [ true, true, false ], "energy": -60.0578235045154, "magmom": 0.945469799928695, "magmoms": [ 0.20700786868227405, 0.2073052522234503, 0.2070276443230413, -0.002371997330920815, -0.0017773558558461361, 0.0035880147470721806, 0.0035883445057096034, 0.016560670871724897, 0.016559663766463423, 0.016559497832912315, 0.003590185134931824 ], "forces": [ [ 0.0047320008548605305, 0.002631491569682698, -0.006842471960011608 ], [ 7.46285874699122e-05, -0.005456030717077211, -0.006903740499454812 ], [ -0.005146379017765995, 0.002957193065666903, -0.006524578402912944 ], [ 0.00033852499328059394, -0.0001811934925348337, 0.005591034115327445 ], [ -3.614700101964175e-05, 3.465791286526426e-05, 0.0013219770550927396 ], [ 0.0012779282720641093, -0.0007129619082094301, 0.0038394666060036723 ], [ -0.0012174856512374257, -0.0006018369949150377, 0.003679466039097632 ], [ 7.96096012562698e-05, 0.0018406348708531457, 0.0007696436017590446 ], [ 0.0015674972548853905, -0.0009057461130305543, 0.0005632655073995256 ], [ -0.0016053884322960723, -0.001019475771509419, 0.000646946469179271 ], [ -6.588117689691872e-05, 0.0014139227053514085, 0.0036263494321433264 ] ], "stress": [ -2.226491147365042e-05, -2.243532286296726e-05, 1.993168069820585e-05, 5.137225688390214e-07, -4.4073234470764736e-07, -1.6914270154999442e-07 ] } }