Supported structural types

Molecules

  • H2 = diatomic, Dh
  • HF = diatomic, Ch
  • H2O = water, C2v
  • P4 = tetrahedron, Td
  • CH4 = methane, Td
  • C2H4 = ethylene, D2h
  • C6H6 = benzene, D6h
  • Crystals

  • ana = anatase, C5, TiO2
  • As = pnictogens, A7, As_a
  • bcc = body-centered cubic, A2, W
  • bct = body-centered tetragonal, A6 and Aa, In and Pa_a
  • bixb = bixbyite, cI80, (Mn,Fe)O3
  • Br = halogens, A14, I2_Bertolotti14
  • CaF2 = fluorite, C1, CaF2
  • ch = ch close-packed, A3' and B8_1, La_a and NiAs
  • chh = chh close-packed, alpha-samarium and C19, Sm_a and CdCl2
  • cpyr = chalcopyrite, E1_1, CuFeS2
  • CsCl = cesium chloride, B2, CsCl
  • Cu2O = cuprite, C3, Cu2O
  • dia = diamond, A4, Si_Hom75
  • fcc = face-centered cubic, A1, Cu
  • pyr = pyrite, C2, FeS2
  • GeTe = GeTe
  • hcp = hexagonal close-packed, A3, Mg
  • hdia = hexagonal diamond or lonsdaleite, C_h-dia
  • LiFeO2 = α-LiFeO2
  • MgB2 = hexagonal omega, C32, omega-Ti and AlB2
  • NaCl = rock salt, B1, NaCl
  • NaFeO2 = α-NaFeO2
  • per = perovskites, E2_1, CaTiO3
  • rut = rutile, C4, TiO2
  • sc = simple cubic, Ah, Po_a
  • Se = chalcogens, A8, Se_g (grey-selenium)
  • spin = spinel, H1_1, MgAl2O4
  • sr = simple rhombohedral, A10 and Ai, Hg_a and Po_b
  • tin = beta-tin, A5, Sn_b
  • TiSe2= TiSe2, O1 layered oxide type
  • WC = tungsten carbide, Bh, WC
  • wur = wurtzite, B4, ZnS_w
  • zbl = zincblende or sphalerite, B3, ZnS