Crystal structures Fe3si 1 1.00000000000000 ISIF calculate calculate relax change change 5.667 0.000 0.000 force stress tensor ions cell shape cell volume 0.000 5.667 0.000 0.000 0.000 5.667 0 yes no yes no no Si Fe o 10 1 yes trace only" yes no no Direct 2 yes yes yes no no 0.00 0.00 0.00 0.75 0.25 0.25 3 yes yes yes yes yes 0.25 0.75 0.25 4 yes yes yes yes no 0.25 0.25 0.75 ·a,b,c 0.50 0.500.50 5 yes yes no yes no 0.75 0.750.75 ·a,B,Y 6 yes yes no yes yes 0.25 0.250.25 0.50 0.000.00 yes yes no no yes 0.00 0.500.00 ·Atomic coordination 0.50 0.500.00 (,y,z) 0.75 0.75 0.25 Large freedom in ISIF 3 may cause a 0.00 0.000.50 0.50 0.00 0.50 long-time optimization!>ISIF 6,2.... 0.75 0.25 0.75 0.00 0.500.50 Structural optimization is very important for 0.25 0.75 0.75 the following studies ofphysical properties.Crystal structures  a, b, c  α, β, γ  Atomic coordination (x, y, z) Fe3Si 1.00000000000000 5.667 0.000 0.000 0.000 5.667 0.000 0.000 0.000 5.667 Si Fe 6 10 Direct 0.00 0.00 0.00 0.75 0.25 0.25 0.25 0.75 0.25 0.25 0.25 0.75 0.50 0.50 0.50 0.75 0.75 0.75 0.25 0.25 0.25 0.50 0.00 0.00 0.00 0.50 0.00 0.50 0.50 0.00 0.75 0.75 0.25 0.00 0.00 0.50 0.50 0.00 0.50 0.75 0.25 0.75 0.00 0.50 0.50 0.25 0.75 0.75 Large freedom in ISIF = 3 may cause a long-time optimization! → ISIF = 6, 2…. Structural optimization is very important for the following studies of physical properties