20 Lattice="4.238871304951008 4.238871304951008 0.0 -4.238871304951008 4.238871304951008 0.0 0.0 0.0 8.477742609902016" Properties=species:S:1:pos:R:3:initial_magmoms:R:1 energy=-161.76603330654828 pbc="T T T" Ba -0.00005235 -0.00028708 -0.00096057 0.00000000 Hf 2.11944553 2.11942362 2.11967671 0.00000000 O 2.11935142 2.11946989 0.00742288 0.00000000 O 0.00419353 2.12131347 2.11879284 0.00000000 O -2.11847591 4.24310091 2.11880673 0.00000000 Sn 0.00006512 4.23556221 0.00400761 0.00000000 Zr 2.11942471 6.35828273 2.11971435 0.00000000 O 2.11950817 6.35835425 -0.00780877 0.00000000 O -0.00419133 6.35772574 2.11937993 0.00000000 O 2.11847580 4.23471728 2.11880668 0.00000000 Sn -0.00006481 -0.00335994 4.24307045 0.00000000 Zr 2.11945687 2.12077914 6.35852223 0.00000000 O 2.11964594 2.11948237 4.23115576 0.00000000 O -0.00420816 2.12160426 6.35833250 0.00000000 O -2.11040839 4.24048962 6.35858070 0.00000000 Ba 0.00005271 4.23833817 4.23772607 0.00000000 Hf 2.11935431 6.35994010 6.35840980 0.00000000 O 2.11923342 6.35836588 4.24635752 0.00000000 O 0.00510822 6.38575234 6.35309563 0.00000000 O 2.11019498 4.24914439 6.35857812 0.00000000