AFLOW Prototype: AB4C6DE_tP26_129_c_j_2ci_a_c
Prototype | : | Ca(H2O)6O12P2U2 |
AFLOW prototype label | : | AB4C6DE_tP26_129_c_j_2ci_a_c |
Strukturbericht designation | : | $H5_{10}$ |
Pearson symbol | : | tP26 |
Space group number | : | 129 |
Space group symbol | : | $P4/nmm$ |
AFLOW prototype command | : | aflow --proto=AB4C6DE_tP26_129_c_j_2ci_a_c --params=$a$,$c/a$,$z_{2}$,$z_{3}$,$z_{4}$,$z_{5}$,$y_{6}$,$z_{6}$,$x_{7}$,$z_{7}$ |
Basis vectors:
\[ \begin{array}{ccccccc} & & \text{Lattice Coordinates} & & \text{Cartesian Coordinates} &\text{Wyckoff Position} & \text{Atom Type} \\ \mathbf{B}_{1} & = & \frac{3}{4} \, \mathbf{a}_{1} + \frac{1}{4} \, \mathbf{a}_{2} & = & \frac{3}{4}a \, \mathbf{\hat{x}} + \frac{1}{4}a \, \mathbf{\hat{y}} & \left(2a\right) & \text{P} \\ \mathbf{B}_{2} & = & \frac{1}{4} \, \mathbf{a}_{1} + \frac{3}{4} \, \mathbf{a}_{2} & = & \frac{1}{4}a \, \mathbf{\hat{x}} + \frac{3}{4}a \, \mathbf{\hat{y}} & \left(2a\right) & \text{P} \\ \mathbf{B}_{3} & = & \frac{1}{4} \, \mathbf{a}_{1} + \frac{1}{4} \, \mathbf{a}_{2} + z_{2} \, \mathbf{a}_{3} & = & \frac{1}{4}a \, \mathbf{\hat{x}} + \frac{1}{4}a \, \mathbf{\hat{y}} + z_{2}c \, \mathbf{\hat{z}} & \left(2c\right) & \text{Ca} \\ \mathbf{B}_{4} & = & \frac{3}{4} \, \mathbf{a}_{1} + \frac{3}{4} \, \mathbf{a}_{2}-z_{2} \, \mathbf{a}_{3} & = & \frac{3}{4}a \, \mathbf{\hat{x}} + \frac{3}{4}a \, \mathbf{\hat{y}}-z_{2}c \, \mathbf{\hat{z}} & \left(2c\right) & \text{Ca} \\ \mathbf{B}_{5} & = & \frac{1}{4} \, \mathbf{a}_{1} + \frac{1}{4} \, \mathbf{a}_{2} + z_{3} \, \mathbf{a}_{3} & = & \frac{1}{4}a \, \mathbf{\hat{x}} + \frac{1}{4}a \, \mathbf{\hat{y}} + z_{3}c \, \mathbf{\hat{z}} & \left(2c\right) & \text{O I} \\ \mathbf{B}_{6} & = & \frac{3}{4} \, \mathbf{a}_{1} + \frac{3}{4} \, \mathbf{a}_{2}-z_{3} \, \mathbf{a}_{3} & = & \frac{3}{4}a \, \mathbf{\hat{x}} + \frac{3}{4}a \, \mathbf{\hat{y}}-z_{3}c \, \mathbf{\hat{z}} & \left(2c\right) & \text{O I} \\ \mathbf{B}_{7} & = & \frac{1}{4} \, \mathbf{a}_{1} + \frac{1}{4} \, \mathbf{a}_{2} + z_{4} \, \mathbf{a}_{3} & = & \frac{1}{4}a \, \mathbf{\hat{x}} + \frac{1}{4}a \, \mathbf{\hat{y}} + z_{4}c \, \mathbf{\hat{z}} & \left(2c\right) & \text{O II} \\ \mathbf{B}_{8} & = & \frac{3}{4} \, \mathbf{a}_{1} + \frac{3}{4} \, \mathbf{a}_{2}-z_{4} \, \mathbf{a}_{3} & = & \frac{3}{4}a \, \mathbf{\hat{x}} + \frac{3}{4}a \, \mathbf{\hat{y}}-z_{4}c \, \mathbf{\hat{z}} & \left(2c\right) & \text{O II} \\ \mathbf{B}_{9} & = & \frac{1}{4} \, \mathbf{a}_{1} + \frac{1}{4} \, \mathbf{a}_{2} + z_{5} \, \mathbf{a}_{3} & = & \frac{1}{4}a \, \mathbf{\hat{x}} + \frac{1}{4}a \, \mathbf{\hat{y}} + z_{5}c \, \mathbf{\hat{z}} & \left(2c\right) & \text{U} \\ \mathbf{B}_{10} & = & \frac{3}{4} \, \mathbf{a}_{1} + \frac{3}{4} \, \mathbf{a}_{2}-z_{5} \, \mathbf{a}_{3} & = & \frac{3}{4}a \, \mathbf{\hat{x}} + \frac{3}{4}a \, \mathbf{\hat{y}}-z_{5}c \, \mathbf{\hat{z}} & \left(2c\right) & \text{U} \\ \mathbf{B}_{11} & = & \frac{1}{4} \, \mathbf{a}_{1} + y_{6} \, \mathbf{a}_{2} + z_{6} \, \mathbf{a}_{3} & = & \frac{1}{4}a \, \mathbf{\hat{x}} + y_{6}a \, \mathbf{\hat{y}} + z_{6}c \, \mathbf{\hat{z}} & \left(8i\right) & \text{O III} \\ \mathbf{B}_{12} & = & \frac{1}{4} \, \mathbf{a}_{1} + \left(\frac{1}{2} - y_{6}\right) \, \mathbf{a}_{2} + z_{6} \, \mathbf{a}_{3} & = & \frac{1}{4}a \, \mathbf{\hat{x}} + \left(\frac{1}{2}-y_{6}\right)a \, \mathbf{\hat{y}} + z_{6}c \, \mathbf{\hat{z}} & \left(8i\right) & \text{O III} \\ \mathbf{B}_{13} & = & \left(\frac{1}{2} - y_{6}\right) \, \mathbf{a}_{1} + \frac{1}{4} \, \mathbf{a}_{2} + z_{6} \, \mathbf{a}_{3} & = & \left(\frac{1}{2}-y_{6}\right)a \, \mathbf{\hat{x}} + \frac{1}{4}a \, \mathbf{\hat{y}} + z_{6}c \, \mathbf{\hat{z}} & \left(8i\right) & \text{O III} \\ \mathbf{B}_{14} & = & y_{6} \, \mathbf{a}_{1} + \frac{1}{4} \, \mathbf{a}_{2} + z_{6} \, \mathbf{a}_{3} & = & y_{6}a \, \mathbf{\hat{x}} + \frac{1}{4}a \, \mathbf{\hat{y}} + z_{6}c \, \mathbf{\hat{z}} & \left(8i\right) & \text{O III} \\ \mathbf{B}_{15} & = & \frac{3}{4} \, \mathbf{a}_{1} + \left(\frac{1}{2} +y_{6}\right) \, \mathbf{a}_{2}-z_{6} \, \mathbf{a}_{3} & = & \frac{3}{4}a \, \mathbf{\hat{x}} + \left(\frac{1}{2} +y_{6}\right)a \, \mathbf{\hat{y}}-z_{6}c \, \mathbf{\hat{z}} & \left(8i\right) & \text{O III} \\ \mathbf{B}_{16} & = & \frac{3}{4} \, \mathbf{a}_{1}-y_{6} \, \mathbf{a}_{2}-z_{6} \, \mathbf{a}_{3} & = & \frac{3}{4}a \, \mathbf{\hat{x}}-y_{6}a \, \mathbf{\hat{y}}-z_{6}c \, \mathbf{\hat{z}} & \left(8i\right) & \text{O III} \\ \mathbf{B}_{17} & = & \left(\frac{1}{2} +y_{6}\right) \, \mathbf{a}_{1} + \frac{3}{4} \, \mathbf{a}_{2}-z_{6} \, \mathbf{a}_{3} & = & \left(\frac{1}{2} +y_{6}\right)a \, \mathbf{\hat{x}} + \frac{3}{4}a \, \mathbf{\hat{y}}-z_{6}c \, \mathbf{\hat{z}} & \left(8i\right) & \text{O III} \\ \mathbf{B}_{18} & = & -y_{6} \, \mathbf{a}_{1} + \frac{3}{4} \, \mathbf{a}_{2}-z_{6} \, \mathbf{a}_{3} & = & -y_{6}a \, \mathbf{\hat{x}} + \frac{3}{4}a \, \mathbf{\hat{y}}-z_{6}c \, \mathbf{\hat{z}} & \left(8i\right) & \text{O III} \\ \mathbf{B}_{19} & = & x_{7} \, \mathbf{a}_{1} + x_{7} \, \mathbf{a}_{2} + z_{7} \, \mathbf{a}_{3} & = & x_{7}a \, \mathbf{\hat{x}} + x_{7}a \, \mathbf{\hat{y}} + z_{7}c \, \mathbf{\hat{z}} & \left(8j\right) & \text{H$_{2}$O} \\ \mathbf{B}_{20} & = & \left(\frac{1}{2} - x_{7}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} - x_{7}\right) \, \mathbf{a}_{2} + z_{7} \, \mathbf{a}_{3} & = & \left(\frac{1}{2}-x_{7}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{2}-x_{7}\right)a \, \mathbf{\hat{y}} + z_{7}c \, \mathbf{\hat{z}} & \left(8j\right) & \text{H$_{2}$O} \\ \mathbf{B}_{21} & = & \left(\frac{1}{2} - x_{7}\right) \, \mathbf{a}_{1} + x_{7} \, \mathbf{a}_{2} + z_{7} \, \mathbf{a}_{3} & = & \left(\frac{1}{2}-x_{7}\right)a \, \mathbf{\hat{x}} + x_{7}a \, \mathbf{\hat{y}} + z_{7}c \, \mathbf{\hat{z}} & \left(8j\right) & \text{H$_{2}$O} \\ \mathbf{B}_{22} & = & x_{7} \, \mathbf{a}_{1} + \left(\frac{1}{2} - x_{7}\right) \, \mathbf{a}_{2} + z_{7} \, \mathbf{a}_{3} & = & x_{7}a \, \mathbf{\hat{x}} + \left(\frac{1}{2}-x_{7}\right)a \, \mathbf{\hat{y}} + z_{7}c \, \mathbf{\hat{z}} & \left(8j\right) & \text{H$_{2}$O} \\ \mathbf{B}_{23} & = & -x_{7} \, \mathbf{a}_{1} + \left(\frac{1}{2} +x_{7}\right) \, \mathbf{a}_{2}-z_{7} \, \mathbf{a}_{3} & = & -x_{7}a \, \mathbf{\hat{x}} + \left(\frac{1}{2} +x_{7}\right)a \, \mathbf{\hat{y}}-z_{7}c \, \mathbf{\hat{z}} & \left(8j\right) & \text{H$_{2}$O} \\ \mathbf{B}_{24} & = & \left(\frac{1}{2} +x_{7}\right) \, \mathbf{a}_{1}-x_{7} \, \mathbf{a}_{2}-z_{7} \, \mathbf{a}_{3} & = & \left(\frac{1}{2} +x_{7}\right)a \, \mathbf{\hat{x}}-x_{7}a \, \mathbf{\hat{y}}-z_{7}c \, \mathbf{\hat{z}} & \left(8j\right) & \text{H$_{2}$O} \\ \mathbf{B}_{25} & = & \left(\frac{1}{2} +x_{7}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} +x_{7}\right) \, \mathbf{a}_{2}-z_{7} \, \mathbf{a}_{3} & = & \left(\frac{1}{2} +x_{7}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{2} +x_{7}\right)a \, \mathbf{\hat{y}}-z_{7}c \, \mathbf{\hat{z}} & \left(8j\right) & \text{H$_{2}$O} \\ \mathbf{B}_{26} & = & -x_{7} \, \mathbf{a}_{1}-x_{7} \, \mathbf{a}_{2}-z_{7} \, \mathbf{a}_{3} & = & -x_{7}a \, \mathbf{\hat{x}}-x_{7}a \, \mathbf{\hat{y}}-z_{7}c \, \mathbf{\hat{z}} & \left(8j\right) & \text{H$_{2}$O} \\ \end{array} \]