{ "1": { "numbers": [ 52, 52, 52, 52, 22, 22, 22 ], "positions": [ [ -0.041390000203717046, 2.4322951844817453e-17, -2.7670899997788703 ], [ 1.2620300003467402, 1.8987700001303318, -5.9214100001432355 ], [ -5.114460000049804, 1.8987666763050016e-10, -0.2035799998805898 ], [ -3.811050000279851, 1.8987699999404555, -3.357890000040412 ], [ 0.0, 0.0, 0.0 ], [ -2.5720099999940587, -1.0790041709066144e-17, -1.7941300003040173 ], [ -1.2804200004280197, 1.8987699997505791, -4.330859999712657 ] ], "cell": [ [ 0.0, 3.797532, 0.0 ], [ 3.337711, 0.0, -6.196503 ], [ -7.190145, -1.898766, 0.071516 ] ], "pbc": [ true, true, true ], "energy": -37.96950264113221, "forces": [ [ 0.05417704166485426, -0.0002301623905769235, 0.01872004702711068 ], [ -0.00286141487064852, -0.0006172189528123127, 0.022367456018825897 ], [ 0.0028413399732309403, 0.0006070183745376809, -0.022343501241703187 ], [ -0.05410308217537366, 0.00022974480715345203, -0.018793548824064796 ], [ 1.6991160294751492e-05, 1.1768557209918993e-05, 2.2246041292741138e-05 ], [ 0.01102527405918835, 0.0003520507516945637, -0.013367662761617289 ], [ -0.011096194011163501, -0.0003532228508155324, 0.013395003651242061 ] ], "stress": [ -0.0022401957721094566, -0.002345613254064982, -0.001996997329589306, -2.7125987368315196e-05, 0.0007410493405794045, 5.195547169546577e-05 ] } }