Encyclopedia of Crystallographic Prototypes

AFLOW Prototype: ABC2_cP96_218_i_i_2i-001

If you are using this page, please cite:
H. Eckert, S. Divilov, M. J. Mehl, D. Hicks, A. C. Zettel, M. Esters. X. Campilongo and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 4. Submitted to Computational Materials Science.

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γ-HBO$_{2}$ (cubic) Structure: ABC2_cP96_218_i_i_2i-001

Picture of Structure; Click for Big Picture
Prototype BHO$_{2}$
AFLOW prototype label ABC2_cP96_218_i_i_2i-001
ICSD 34639
Pearson symbol cP96
Space group number 218
Space group symbol $P\overline{4}3n$
AFLOW prototype command aflow --proto=ABC2_cP96_218_i_i_2i-001
--params=$a, \allowbreak x_{1}, \allowbreak y_{1}, \allowbreak z_{1}, \allowbreak x_{2}, \allowbreak y_{2}, \allowbreak z_{2}, \allowbreak x_{3}, \allowbreak y_{3}, \allowbreak z_{3}, \allowbreak x_{4}, \allowbreak y_{4}, \allowbreak z_{4}$


\[ \begin{array}{ccc} \mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&a \,\mathbf{\hat{z}} \end{array}\]

Basis vectors

Lattice coordinates Cartesian coordinates Wyckoff position Atom type
$\mathbf{B_{1}}$ = $x_{1} \, \mathbf{a}_{1}+y_{1} \, \mathbf{a}_{2}+z_{1} \, \mathbf{a}_{3}$ = $a x_{1} \,\mathbf{\hat{x}}+a y_{1} \,\mathbf{\hat{y}}+a z_{1} \,\mathbf{\hat{z}}$ (24i) B I
$\mathbf{B_{2}}$ = $- x_{1} \, \mathbf{a}_{1}- y_{1} \, \mathbf{a}_{2}+z_{1} \, \mathbf{a}_{3}$ = $- a x_{1} \,\mathbf{\hat{x}}- a y_{1} \,\mathbf{\hat{y}}+a z_{1} \,\mathbf{\hat{z}}$ (24i) B I
$\mathbf{B_{3}}$ = $- x_{1} \, \mathbf{a}_{1}+y_{1} \, \mathbf{a}_{2}- z_{1} \, \mathbf{a}_{3}$ = $- a x_{1} \,\mathbf{\hat{x}}+a y_{1} \,\mathbf{\hat{y}}- a z_{1} \,\mathbf{\hat{z}}$ (24i) B I
$\mathbf{B_{4}}$ = $x_{1} \, \mathbf{a}_{1}- y_{1} \, \mathbf{a}_{2}- z_{1} \, \mathbf{a}_{3}$ = $a x_{1} \,\mathbf{\hat{x}}- a y_{1} \,\mathbf{\hat{y}}- a z_{1} \,\mathbf{\hat{z}}$ (24i) B I
$\mathbf{B_{5}}$ = $z_{1} \, \mathbf{a}_{1}+x_{1} \, \mathbf{a}_{2}+y_{1} \, \mathbf{a}_{3}$ = $a z_{1} \,\mathbf{\hat{x}}+a x_{1} \,\mathbf{\hat{y}}+a y_{1} \,\mathbf{\hat{z}}$ (24i) B I
$\mathbf{B_{6}}$ = $z_{1} \, \mathbf{a}_{1}- x_{1} \, \mathbf{a}_{2}- y_{1} \, \mathbf{a}_{3}$ = $a z_{1} \,\mathbf{\hat{x}}- a x_{1} \,\mathbf{\hat{y}}- a y_{1} \,\mathbf{\hat{z}}$ (24i) B I
$\mathbf{B_{7}}$ = $- z_{1} \, \mathbf{a}_{1}- x_{1} \, \mathbf{a}_{2}+y_{1} \, \mathbf{a}_{3}$ = $- a z_{1} \,\mathbf{\hat{x}}- a x_{1} \,\mathbf{\hat{y}}+a y_{1} \,\mathbf{\hat{z}}$ (24i) B I
$\mathbf{B_{8}}$ = $- z_{1} \, \mathbf{a}_{1}+x_{1} \, \mathbf{a}_{2}- y_{1} \, \mathbf{a}_{3}$ = $- a z_{1} \,\mathbf{\hat{x}}+a x_{1} \,\mathbf{\hat{y}}- a y_{1} \,\mathbf{\hat{z}}$ (24i) B I
$\mathbf{B_{9}}$ = $y_{1} \, \mathbf{a}_{1}+z_{1} \, \mathbf{a}_{2}+x_{1} \, \mathbf{a}_{3}$ = $a y_{1} \,\mathbf{\hat{x}}+a z_{1} \,\mathbf{\hat{y}}+a x_{1} \,\mathbf{\hat{z}}$ (24i) B I
$\mathbf{B_{10}}$ = $- y_{1} \, \mathbf{a}_{1}+z_{1} \, \mathbf{a}_{2}- x_{1} \, \mathbf{a}_{3}$ = $- a y_{1} \,\mathbf{\hat{x}}+a z_{1} \,\mathbf{\hat{y}}- a x_{1} \,\mathbf{\hat{z}}$ (24i) B I
$\mathbf{B_{11}}$ = $y_{1} \, \mathbf{a}_{1}- z_{1} \, \mathbf{a}_{2}- x_{1} \, \mathbf{a}_{3}$ = $a y_{1} \,\mathbf{\hat{x}}- a z_{1} \,\mathbf{\hat{y}}- a x_{1} \,\mathbf{\hat{z}}$ (24i) B I
$\mathbf{B_{12}}$ = $- y_{1} \, \mathbf{a}_{1}- z_{1} \, \mathbf{a}_{2}+x_{1} \, \mathbf{a}_{3}$ = $- a y_{1} \,\mathbf{\hat{x}}- a z_{1} \,\mathbf{\hat{y}}+a x_{1} \,\mathbf{\hat{z}}$ (24i) B I
$\mathbf{B_{13}}$ = $\left(y_{1} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{1} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{1} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $a \left(y_{1} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(x_{1} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(z_{1} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) B I
$\mathbf{B_{14}}$ = $- \left(y_{1} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{1} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{1} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(y_{1} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{1} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(z_{1} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) B I
$\mathbf{B_{15}}$ = $\left(y_{1} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{1} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{1} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $a \left(y_{1} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{1} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(z_{1} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) B I
$\mathbf{B_{16}}$ = $- \left(y_{1} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{1} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{1} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(y_{1} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(x_{1} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(z_{1} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) B I
$\mathbf{B_{17}}$ = $\left(x_{1} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(z_{1} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(y_{1} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $a \left(x_{1} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(z_{1} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(y_{1} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) B I
$\mathbf{B_{18}}$ = $- \left(x_{1} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(z_{1} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(y_{1} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(x_{1} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(z_{1} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(y_{1} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) B I
$\mathbf{B_{19}}$ = $- \left(x_{1} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(z_{1} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(y_{1} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(x_{1} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(z_{1} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(y_{1} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) B I
$\mathbf{B_{20}}$ = $\left(x_{1} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(z_{1} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(y_{1} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $a \left(x_{1} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(z_{1} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(y_{1} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) B I
$\mathbf{B_{21}}$ = $\left(z_{1} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{1} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{1} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $a \left(z_{1} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(y_{1} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(x_{1} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) B I
$\mathbf{B_{22}}$ = $\left(z_{1} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{1} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{1} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $a \left(z_{1} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(y_{1} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(x_{1} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) B I
$\mathbf{B_{23}}$ = $- \left(z_{1} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{1} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{1} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(z_{1} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(y_{1} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(x_{1} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) B I
$\mathbf{B_{24}}$ = $- \left(z_{1} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{1} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{1} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(z_{1} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(y_{1} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(x_{1} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) B I
$\mathbf{B_{25}}$ = $x_{2} \, \mathbf{a}_{1}+y_{2} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ = $a x_{2} \,\mathbf{\hat{x}}+a y_{2} \,\mathbf{\hat{y}}+a z_{2} \,\mathbf{\hat{z}}$ (24i) H I
$\mathbf{B_{26}}$ = $- x_{2} \, \mathbf{a}_{1}- y_{2} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ = $- a x_{2} \,\mathbf{\hat{x}}- a y_{2} \,\mathbf{\hat{y}}+a z_{2} \,\mathbf{\hat{z}}$ (24i) H I
$\mathbf{B_{27}}$ = $- x_{2} \, \mathbf{a}_{1}+y_{2} \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ = $- a x_{2} \,\mathbf{\hat{x}}+a y_{2} \,\mathbf{\hat{y}}- a z_{2} \,\mathbf{\hat{z}}$ (24i) H I
$\mathbf{B_{28}}$ = $x_{2} \, \mathbf{a}_{1}- y_{2} \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ = $a x_{2} \,\mathbf{\hat{x}}- a y_{2} \,\mathbf{\hat{y}}- a z_{2} \,\mathbf{\hat{z}}$ (24i) H I
$\mathbf{B_{29}}$ = $z_{2} \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}+y_{2} \, \mathbf{a}_{3}$ = $a z_{2} \,\mathbf{\hat{x}}+a x_{2} \,\mathbf{\hat{y}}+a y_{2} \,\mathbf{\hat{z}}$ (24i) H I
$\mathbf{B_{30}}$ = $z_{2} \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}- y_{2} \, \mathbf{a}_{3}$ = $a z_{2} \,\mathbf{\hat{x}}- a x_{2} \,\mathbf{\hat{y}}- a y_{2} \,\mathbf{\hat{z}}$ (24i) H I
$\mathbf{B_{31}}$ = $- z_{2} \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}+y_{2} \, \mathbf{a}_{3}$ = $- a z_{2} \,\mathbf{\hat{x}}- a x_{2} \,\mathbf{\hat{y}}+a y_{2} \,\mathbf{\hat{z}}$ (24i) H I
$\mathbf{B_{32}}$ = $- z_{2} \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}- y_{2} \, \mathbf{a}_{3}$ = $- a z_{2} \,\mathbf{\hat{x}}+a x_{2} \,\mathbf{\hat{y}}- a y_{2} \,\mathbf{\hat{z}}$ (24i) H I
$\mathbf{B_{33}}$ = $y_{2} \, \mathbf{a}_{1}+z_{2} \, \mathbf{a}_{2}+x_{2} \, \mathbf{a}_{3}$ = $a y_{2} \,\mathbf{\hat{x}}+a z_{2} \,\mathbf{\hat{y}}+a x_{2} \,\mathbf{\hat{z}}$ (24i) H I
$\mathbf{B_{34}}$ = $- y_{2} \, \mathbf{a}_{1}+z_{2} \, \mathbf{a}_{2}- x_{2} \, \mathbf{a}_{3}$ = $- a y_{2} \,\mathbf{\hat{x}}+a z_{2} \,\mathbf{\hat{y}}- a x_{2} \,\mathbf{\hat{z}}$ (24i) H I
$\mathbf{B_{35}}$ = $y_{2} \, \mathbf{a}_{1}- z_{2} \, \mathbf{a}_{2}- x_{2} \, \mathbf{a}_{3}$ = $a y_{2} \,\mathbf{\hat{x}}- a z_{2} \,\mathbf{\hat{y}}- a x_{2} \,\mathbf{\hat{z}}$ (24i) H I
$\mathbf{B_{36}}$ = $- y_{2} \, \mathbf{a}_{1}- z_{2} \, \mathbf{a}_{2}+x_{2} \, \mathbf{a}_{3}$ = $- a y_{2} \,\mathbf{\hat{x}}- a z_{2} \,\mathbf{\hat{y}}+a x_{2} \,\mathbf{\hat{z}}$ (24i) H I
$\mathbf{B_{37}}$ = $\left(y_{2} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $a \left(y_{2} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(z_{2} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) H I
$\mathbf{B_{38}}$ = $- \left(y_{2} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(y_{2} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(z_{2} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) H I
$\mathbf{B_{39}}$ = $\left(y_{2} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{2} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $a \left(y_{2} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(z_{2} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) H I
$\mathbf{B_{40}}$ = $- \left(y_{2} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{2} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(y_{2} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(z_{2} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) H I
$\mathbf{B_{41}}$ = $\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(z_{2} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(y_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(z_{2} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(y_{2} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) H I
$\mathbf{B_{42}}$ = $- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(z_{2} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(y_{2} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(z_{2} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(y_{2} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) H I
$\mathbf{B_{43}}$ = $- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(z_{2} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(y_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(z_{2} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(y_{2} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) H I
$\mathbf{B_{44}}$ = $\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(z_{2} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(y_{2} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(z_{2} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(y_{2} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) H I
$\mathbf{B_{45}}$ = $\left(z_{2} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{2} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $a \left(z_{2} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(y_{2} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) H I
$\mathbf{B_{46}}$ = $\left(z_{2} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{2} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $a \left(z_{2} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(y_{2} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) H I
$\mathbf{B_{47}}$ = $- \left(z_{2} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{2} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(z_{2} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(y_{2} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) H I
$\mathbf{B_{48}}$ = $- \left(z_{2} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{2} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(z_{2} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(y_{2} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) H I
$\mathbf{B_{49}}$ = $x_{3} \, \mathbf{a}_{1}+y_{3} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ = $a x_{3} \,\mathbf{\hat{x}}+a y_{3} \,\mathbf{\hat{y}}+a z_{3} \,\mathbf{\hat{z}}$ (24i) O I
$\mathbf{B_{50}}$ = $- x_{3} \, \mathbf{a}_{1}- y_{3} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ = $- a x_{3} \,\mathbf{\hat{x}}- a y_{3} \,\mathbf{\hat{y}}+a z_{3} \,\mathbf{\hat{z}}$ (24i) O I
$\mathbf{B_{51}}$ = $- x_{3} \, \mathbf{a}_{1}+y_{3} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ = $- a x_{3} \,\mathbf{\hat{x}}+a y_{3} \,\mathbf{\hat{y}}- a z_{3} \,\mathbf{\hat{z}}$ (24i) O I
$\mathbf{B_{52}}$ = $x_{3} \, \mathbf{a}_{1}- y_{3} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ = $a x_{3} \,\mathbf{\hat{x}}- a y_{3} \,\mathbf{\hat{y}}- a z_{3} \,\mathbf{\hat{z}}$ (24i) O I
$\mathbf{B_{53}}$ = $z_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+y_{3} \, \mathbf{a}_{3}$ = $a z_{3} \,\mathbf{\hat{x}}+a x_{3} \,\mathbf{\hat{y}}+a y_{3} \,\mathbf{\hat{z}}$ (24i) O I
$\mathbf{B_{54}}$ = $z_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}- y_{3} \, \mathbf{a}_{3}$ = $a z_{3} \,\mathbf{\hat{x}}- a x_{3} \,\mathbf{\hat{y}}- a y_{3} \,\mathbf{\hat{z}}$ (24i) O I
$\mathbf{B_{55}}$ = $- z_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}+y_{3} \, \mathbf{a}_{3}$ = $- a z_{3} \,\mathbf{\hat{x}}- a x_{3} \,\mathbf{\hat{y}}+a y_{3} \,\mathbf{\hat{z}}$ (24i) O I
$\mathbf{B_{56}}$ = $- z_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}- y_{3} \, \mathbf{a}_{3}$ = $- a z_{3} \,\mathbf{\hat{x}}+a x_{3} \,\mathbf{\hat{y}}- a y_{3} \,\mathbf{\hat{z}}$ (24i) O I
$\mathbf{B_{57}}$ = $y_{3} \, \mathbf{a}_{1}+z_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ = $a y_{3} \,\mathbf{\hat{x}}+a z_{3} \,\mathbf{\hat{y}}+a x_{3} \,\mathbf{\hat{z}}$ (24i) O I
$\mathbf{B_{58}}$ = $- y_{3} \, \mathbf{a}_{1}+z_{3} \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ = $- a y_{3} \,\mathbf{\hat{x}}+a z_{3} \,\mathbf{\hat{y}}- a x_{3} \,\mathbf{\hat{z}}$ (24i) O I
$\mathbf{B_{59}}$ = $y_{3} \, \mathbf{a}_{1}- z_{3} \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ = $a y_{3} \,\mathbf{\hat{x}}- a z_{3} \,\mathbf{\hat{y}}- a x_{3} \,\mathbf{\hat{z}}$ (24i) O I
$\mathbf{B_{60}}$ = $- y_{3} \, \mathbf{a}_{1}- z_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ = $- a y_{3} \,\mathbf{\hat{x}}- a z_{3} \,\mathbf{\hat{y}}+a x_{3} \,\mathbf{\hat{z}}$ (24i) O I
$\mathbf{B_{61}}$ = $\left(y_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $a \left(y_{3} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(z_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) O I
$\mathbf{B_{62}}$ = $- \left(y_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(y_{3} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(z_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) O I
$\mathbf{B_{63}}$ = $\left(y_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $a \left(y_{3} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(z_{3} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) O I
$\mathbf{B_{64}}$ = $- \left(y_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(y_{3} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(z_{3} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) O I
$\mathbf{B_{65}}$ = $\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(y_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(z_{3} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(y_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) O I
$\mathbf{B_{66}}$ = $- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(y_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(z_{3} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(y_{3} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) O I
$\mathbf{B_{67}}$ = $- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(y_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(z_{3} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(y_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) O I
$\mathbf{B_{68}}$ = $\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(y_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(z_{3} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(y_{3} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) O I
$\mathbf{B_{69}}$ = $\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $a \left(z_{3} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(y_{3} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) O I
$\mathbf{B_{70}}$ = $\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $a \left(z_{3} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(y_{3} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) O I
$\mathbf{B_{71}}$ = $- \left(z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(z_{3} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(y_{3} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) O I
$\mathbf{B_{72}}$ = $- \left(z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(z_{3} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(y_{3} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) O I
$\mathbf{B_{73}}$ = $x_{4} \, \mathbf{a}_{1}+y_{4} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ = $a x_{4} \,\mathbf{\hat{x}}+a y_{4} \,\mathbf{\hat{y}}+a z_{4} \,\mathbf{\hat{z}}$ (24i) O II
$\mathbf{B_{74}}$ = $- x_{4} \, \mathbf{a}_{1}- y_{4} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ = $- a x_{4} \,\mathbf{\hat{x}}- a y_{4} \,\mathbf{\hat{y}}+a z_{4} \,\mathbf{\hat{z}}$ (24i) O II
$\mathbf{B_{75}}$ = $- x_{4} \, \mathbf{a}_{1}+y_{4} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ = $- a x_{4} \,\mathbf{\hat{x}}+a y_{4} \,\mathbf{\hat{y}}- a z_{4} \,\mathbf{\hat{z}}$ (24i) O II
$\mathbf{B_{76}}$ = $x_{4} \, \mathbf{a}_{1}- y_{4} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ = $a x_{4} \,\mathbf{\hat{x}}- a y_{4} \,\mathbf{\hat{y}}- a z_{4} \,\mathbf{\hat{z}}$ (24i) O II
$\mathbf{B_{77}}$ = $z_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}+y_{4} \, \mathbf{a}_{3}$ = $a z_{4} \,\mathbf{\hat{x}}+a x_{4} \,\mathbf{\hat{y}}+a y_{4} \,\mathbf{\hat{z}}$ (24i) O II
$\mathbf{B_{78}}$ = $z_{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}- y_{4} \, \mathbf{a}_{3}$ = $a z_{4} \,\mathbf{\hat{x}}- a x_{4} \,\mathbf{\hat{y}}- a y_{4} \,\mathbf{\hat{z}}$ (24i) O II
$\mathbf{B_{79}}$ = $- z_{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}+y_{4} \, \mathbf{a}_{3}$ = $- a z_{4} \,\mathbf{\hat{x}}- a x_{4} \,\mathbf{\hat{y}}+a y_{4} \,\mathbf{\hat{z}}$ (24i) O II
$\mathbf{B_{80}}$ = $- z_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}- y_{4} \, \mathbf{a}_{3}$ = $- a z_{4} \,\mathbf{\hat{x}}+a x_{4} \,\mathbf{\hat{y}}- a y_{4} \,\mathbf{\hat{z}}$ (24i) O II
$\mathbf{B_{81}}$ = $y_{4} \, \mathbf{a}_{1}+z_{4} \, \mathbf{a}_{2}+x_{4} \, \mathbf{a}_{3}$ = $a y_{4} \,\mathbf{\hat{x}}+a z_{4} \,\mathbf{\hat{y}}+a x_{4} \,\mathbf{\hat{z}}$ (24i) O II
$\mathbf{B_{82}}$ = $- y_{4} \, \mathbf{a}_{1}+z_{4} \, \mathbf{a}_{2}- x_{4} \, \mathbf{a}_{3}$ = $- a y_{4} \,\mathbf{\hat{x}}+a z_{4} \,\mathbf{\hat{y}}- a x_{4} \,\mathbf{\hat{z}}$ (24i) O II
$\mathbf{B_{83}}$ = $y_{4} \, \mathbf{a}_{1}- z_{4} \, \mathbf{a}_{2}- x_{4} \, \mathbf{a}_{3}$ = $a y_{4} \,\mathbf{\hat{x}}- a z_{4} \,\mathbf{\hat{y}}- a x_{4} \,\mathbf{\hat{z}}$ (24i) O II
$\mathbf{B_{84}}$ = $- y_{4} \, \mathbf{a}_{1}- z_{4} \, \mathbf{a}_{2}+x_{4} \, \mathbf{a}_{3}$ = $- a y_{4} \,\mathbf{\hat{x}}- a z_{4} \,\mathbf{\hat{y}}+a x_{4} \,\mathbf{\hat{z}}$ (24i) O II
$\mathbf{B_{85}}$ = $\left(y_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $a \left(y_{4} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(z_{4} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) O II
$\mathbf{B_{86}}$ = $- \left(y_{4} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(y_{4} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(z_{4} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) O II
$\mathbf{B_{87}}$ = $\left(y_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $a \left(y_{4} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(z_{4} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) O II
$\mathbf{B_{88}}$ = $- \left(y_{4} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(y_{4} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(z_{4} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) O II
$\mathbf{B_{89}}$ = $\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(y_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(z_{4} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(y_{4} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) O II
$\mathbf{B_{90}}$ = $- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(y_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(z_{4} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(y_{4} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) O II
$\mathbf{B_{91}}$ = $- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(y_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(z_{4} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(y_{4} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) O II
$\mathbf{B_{92}}$ = $\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(y_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(z_{4} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(y_{4} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) O II
$\mathbf{B_{93}}$ = $\left(z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $a \left(z_{4} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(y_{4} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) O II
$\mathbf{B_{94}}$ = $\left(z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{4} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $a \left(z_{4} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(y_{4} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) O II
$\mathbf{B_{95}}$ = $- \left(z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(z_{4} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(y_{4} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) O II
$\mathbf{B_{96}}$ = $- \left(z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{4} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(z_{4} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(y_{4} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24i) O II

References

  • W. H. Zachariasen, The crystal structure of cubic metaboric acid, Acta Cryst. 16, 380–384 (1963), doi:10.1107/S0365110X66004018.
  • F. C. Kracek, G. W. Morey, and H. E. Merwin, The system. Water-boron oxide, Amer. J. Sci. A35, 143–171 (1938).

Prototype Generator

aflow --proto=ABC2_cP96_218_i_i_2i --params=$a,x_{1},y_{1},z_{1},x_{2},y_{2},z_{2},x_{3},y_{3},z_{3},x_{4},y_{4},z_{4}$

Species:

Running:

Output: