AFLOW Prototype: AB2_oP12_29_a_2a
Prototype | : | FeS2 |
AFLOW prototype label | : | AB2_oP12_29_a_2a |
Strukturbericht designation | : | None |
Pearson symbol | : | oP12 |
Space group number | : | 29 |
Space group symbol | : | $Pca2_{1}$ |
AFLOW prototype command | : | aflow --proto=AB2_oP12_29_a_2a --params=$a$,$b/a$,$c/a$,$x_{1}$,$y_{1}$,$z_{1}$,$x_{2}$,$y_{2}$,$z_{2}$,$x_{3}$,$y_{3}$,$z_{3}$ |
Basis vectors:
\[ \begin{array}{ccccccc} & & \text{Lattice Coordinates} & & \text{Cartesian Coordinates} &\text{Wyckoff Position} & \text{Atom Type} \\ \mathbf{B}_{1} & = & x_{1} \, \mathbf{a}_{1} + y_{1} \, \mathbf{a}_{2} + z_{1} \, \mathbf{a}_{3} & = & x_{1}a \, \mathbf{\hat{x}} + y_{1}b \, \mathbf{\hat{y}} + z_{1}c \, \mathbf{\hat{z}} & \left(4a\right) & \text{Fe} \\ \mathbf{B}_{2} & = & -x_{1} \, \mathbf{a}_{1}-y_{1} \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{1}\right) \, \mathbf{a}_{3} & = & -x_{1}a \, \mathbf{\hat{x}}-y_{1}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{1}\right)c \, \mathbf{\hat{z}} & \left(4a\right) & \text{Fe} \\ \mathbf{B}_{3} & = & \left(\frac{1}{2} +x_{1}\right) \, \mathbf{a}_{1}-y_{1} \, \mathbf{a}_{2} + z_{1} \, \mathbf{a}_{3} & = & \left(\frac{1}{2} +x_{1}\right)a \, \mathbf{\hat{x}}-y_{1}b \, \mathbf{\hat{y}} + z_{1}c \, \mathbf{\hat{z}} & \left(4a\right) & \text{Fe} \\ \mathbf{B}_{4} & = & \left(\frac{1}{2} - x_{1}\right) \, \mathbf{a}_{1} + y_{1} \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{1}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{2} - x_{1}\right)a \, \mathbf{\hat{x}} + y_{1}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{1}\right)c \, \mathbf{\hat{z}} & \left(4a\right) & \text{Fe} \\ \mathbf{B}_{5} & = & x_{2} \, \mathbf{a}_{1} + y_{2} \, \mathbf{a}_{2} + z_{2} \, \mathbf{a}_{3} & = & x_{2}a \, \mathbf{\hat{x}} + y_{2}b \, \mathbf{\hat{y}} + z_{2}c \, \mathbf{\hat{z}} & \left(4a\right) & \text{S I} \\ \mathbf{B}_{6} & = & -x_{2} \, \mathbf{a}_{1}-y_{2} \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{2}\right) \, \mathbf{a}_{3} & = & -x_{2}a \, \mathbf{\hat{x}}-y_{2}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{2}\right)c \, \mathbf{\hat{z}} & \left(4a\right) & \text{S I} \\ \mathbf{B}_{7} & = & \left(\frac{1}{2} +x_{2}\right) \, \mathbf{a}_{1}-y_{2} \, \mathbf{a}_{2} + z_{2} \, \mathbf{a}_{3} & = & \left(\frac{1}{2} +x_{2}\right)a \, \mathbf{\hat{x}}-y_{2}b \, \mathbf{\hat{y}} + z_{2}c \, \mathbf{\hat{z}} & \left(4a\right) & \text{S I} \\ \mathbf{B}_{8} & = & \left(\frac{1}{2} - x_{2}\right) \, \mathbf{a}_{1} + y_{2} \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{2}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{2} - x_{2}\right)a \, \mathbf{\hat{x}} + y_{2}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{2}\right)c \, \mathbf{\hat{z}} & \left(4a\right) & \text{S I} \\ \mathbf{B}_{9} & = & x_{3} \, \mathbf{a}_{1} + y_{3} \, \mathbf{a}_{2} + z_{3} \, \mathbf{a}_{3} & = & x_{3}a \, \mathbf{\hat{x}} + y_{3}b \, \mathbf{\hat{y}} + z_{3}c \, \mathbf{\hat{z}} & \left(4a\right) & \text{S II} \\ \mathbf{B}_{10} & = & -x_{3} \, \mathbf{a}_{1}-y_{3} \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{3}\right) \, \mathbf{a}_{3} & = & -x_{3}a \, \mathbf{\hat{x}}-y_{3}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{3}\right)c \, \mathbf{\hat{z}} & \left(4a\right) & \text{S II} \\ \mathbf{B}_{11} & = & \left(\frac{1}{2} +x_{3}\right) \, \mathbf{a}_{1}-y_{3} \, \mathbf{a}_{2} + z_{3} \, \mathbf{a}_{3} & = & \left(\frac{1}{2} +x_{3}\right)a \, \mathbf{\hat{x}}-y_{3}b \, \mathbf{\hat{y}} + z_{3}c \, \mathbf{\hat{z}} & \left(4a\right) & \text{S II} \\ \mathbf{B}_{12} & = & \left(\frac{1}{2} - x_{3}\right) \, \mathbf{a}_{1} + y_{3} \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{3}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{2} - x_{3}\right)a \, \mathbf{\hat{x}} + y_{3}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{3}\right)c \, \mathbf{\hat{z}} & \left(4a\right) & \text{S II} \\ \end{array} \]