Materials Library Visualization

"CrystalSystem" "SpaceGroup" "E<sub>g</sub>" "IsCalculated" "ReferenceId" "Comment" "Monoclinic" "P2<sub>1</sub>/n" "6.76" "1" "1023" "Indirect. Calculation. CASTEP-GGA" "Monoclinic" "P2<sub>1</sub>/n" "6.77" "1" "1767" "Indirect. Calculation. CASTEP (GGA)" "Monoclinic" "P2<sub>1</sub>/n" "8.33" "1" "1767" "Indirect. Calculation. CASTEP (HSE06)" "Monoclinic" "P2<sub>1</sub>/n" "8.44" "1" "1311" "Calculation. CASTEP" "Monoclinic" "P2<sub>1</sub>/n" "8.44" "1" "1023" "Indirect. Calculation. CASTEP-HSE06"

Chart

X axis: Y axis:

CSV Viewer: BaB4O6F2

CrystalSystem SpaceGroup Eg IsCalculated ReferenceId Comment
Monoclinic P21/n 6.76 1 1023 Indirect. Calculation. CASTEP-GGA
Monoclinic P21/n 6.77 1 1767 Indirect. Calculation. CASTEP (GGA)
Monoclinic P21/n 8.33 1 1767 Indirect. Calculation. CASTEP (HSE06)
Monoclinic P21/n 8.44 1 1311 Calculation. CASTEP
Monoclinic P21/n 8.44 1 1023 Indirect. Calculation. CASTEP-HSE06