{ "1": { "numbers": [ 82, 82, 82, 82, 82, 82, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ], "positions": [ [ 10.259284587640806, 0.8452528186290589, 10.776444063760454 ], [ 9.383770268934873, 5.336215048230497, 10.778163529208541 ], [ 5.786319695733384, 2.296967846310337, 9.886270245481024 ], [ 0.43912361722266835, 8.250547624828561, 8.991331965274416 ], [ 4.912109552186289, 6.790630499148487, 9.88687132452921 ], [ 1.3149683565605956, 3.7581344112494257, 8.991754676387384 ], [ 3.5816500275571905, 4.199506418863845, 11.357785976249327 ], [ 2.7062539679423567, 8.691192703445708, 11.357224697792015 ], [ 11.192281505689175, 5.698794701708025, 8.04588310693031 ], [ 7.9770581324333705, 2.7291269211329725, 12.254486550816923 ], [ -0.49368732509661645, 3.397795209119621, 11.723979097083287 ], [ 7.993008909455556, 0.39578875107208883, 8.411576655856134 ], [ 3.596097647178347, 1.8733001444901232, 7.5150343702761075 ], [ 12.06711727695726, 1.2083718385856461, 8.045265110971448 ], [ 7.102787825758645, 7.221910629361413, 12.254665546355255 ], [ 2.7223337583917813, 6.365176902995507, 7.514671877715652 ], [ 7.118526971684495, 4.887871806651126, 8.411817984574839 ], [ -1.3677063821040931, 7.88885715308826, 11.72385324972673 ] ], "cell": [ [ 12.446828413890099, 0.10930395299420817, 0.0 ], [ -1.7478070688683778, 8.983512794207433, 0.0 ], [ -1.0074642108694428e-17, 3.0402713615089466e-21, 19.76967967 ] ], "pbc": [ true, true, false ], "energy": -52.08389713933819, "magmom": 0.0, "magmoms": [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ], "forces": [ [ -0.0003425917268802072, -0.00058077822577063, 0.00026244370341900523 ], [ 0.00019919948094583334, 0.00027697543577899795, -0.004185498023622417 ], [ 0.0036753735795385704, 0.00437166510849227, -0.005594718031648567 ], [ 0.0008328562266880056, -0.003815024848425191, -0.00021067256211660206 ], [ 0.003742828760294997, -0.0018869983995701111, -0.007128921151781069 ], [ -0.000754046077514373, 0.0033414433595150205, 0.0005727122991174956 ], [ -0.0011653854036118578, -0.0001084826875373399, 0.006138375352717571 ], [ -0.0012320230712326696, 0.0004679479357270725, 0.007755437155946609 ], [ -0.002122652193968917, -0.0014735537154733742, -0.0013232645082279662 ], [ 0.0024319214611555153, 0.0006012757261436441, -0.0027641573990675656 ], [ 0.002014220392199588, -7.409788621314668e-05, 0.0014669949451411584 ], [ -0.0011656836260441827, 0.0008165295655714066, -0.0019787304329036506 ], [ -0.0014191574914935372, -0.0014590909619097716, 0.003939642059052763 ], [ -0.004777063019817376, -0.0027347265159937727, -0.0033567566599704522 ], [ 0.003093844269178019, 0.001561141195273966, -0.002743393826300797 ], [ -0.002790774751374814, -0.001339382009090856, 0.0062459419262754605 ], [ -0.0019086228835885721, 0.00011485684521958105, 0.0004484105507890177 ], [ 0.0016921298549408856, 0.0019241295905424048, 0.0013037049262463554 ] ], "stress": [ -5.050970041241704e-06, 2.8814981150896003e-06, 1.4710093310622914e-05, -1.0369248381176426e-05, -2.133217286591371e-05, 6.096091177632984e-06 ] } }