-    CRISTOBALITE     -    SiO2

1x2x1 super structure. The crystal structure is fully relaxed (both unit cell parameters and atomic positions under symmetry constraints) at 10GPa. 

Crystal Structure 


Because of the translational symmetry all the calculations are performed in the primitive unit cell and not in the conventional unit cell. The following information regarding the structure is given with respect to this primitive unit cell, which sometimes can take an unintuitive shape.

Symmetry (experimental): 

Space group:  Theo 14  Theo P2_1/n 
Lattice parameters (Å):  6.7500  4.0633  6.8344 
Angles (°):  90  90  90 

Symmetry (theoretical): 

Space group:  Theo 14  Theo P2_1/n 
Lattice parameters (Å):  6.4543  7.7910  6.6941 
Angles (°):  89.98  98.05  89.39 

Cell contents: 

Number of atoms:  48 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Si:  0.4998  0.9890  0.4942 
Si:  0.0067  0.2431  0.0002 
Si:  0.3510  0.5045  0.1118 
Si:  0.1433  0.2469  0.3749 
Si:  0.6423  0.9904  0.8806 
Si:  0.8625  0.2501  0.6313 
Si:  0.2769  0.2427  0.7591 
Si:  0.7217  0.2155  0.2429 
O:  0.3328  0.1166  0.3311 
O:  0.1686  0.3664  0.1664 
O:  0.6656  0.3851  0.6695 
O:  0.8309  0.1361  0.8371 
O:  0.4677  0.1125  0.7083 
O:  0.0457  0.3588  0.7974 
O:  0.5510  0.3862  0.2900 
O:  0.9580  0.1382  0.2080 
O:  0.2994  0.3646  0.5438 
O:  0.2116  0.1224  0.9577 
O:  0.7036  0.1333  0.4631 
O:  0.7933  0.3770  0.0558 
O:  0.4222  0.3800  0.9182 
O:  0.0854  0.1439  0.5811 
O:  0.5706  0.1172  0.0729 
O:  0.9059  0.3695  0.4077 
Si:  0.4878  0.5037  0.5058 
Si:  0.9837  0.7600  0.0002 
Si:  0.3657  0.9831  0.1249 
Si:  0.1288  0.7622  0.3789 
Si:  0.6378  0.5047  0.8737 
Si:  0.8669  0.7588  0.6136 
Si:  0.2658  0.7509  0.7577 
Si:  0.7701  0.5356  0.2614 
O:  0.3300  0.6112  0.3302 
O:  0.1602  0.8686  0.1663 
O:  0.6694  0.8838  0.6658 
O:  0.8348  0.6291  0.8315 
O:  0.4633  0.6183  0.7112 
O:  0.0446  0.8615  0.7944 
O:  0.5298  0.8833  0.2936 
O:  0.9699  0.6331  0.2066 
O:  0.3006  0.8654  0.5485 
O:  0.2037  0.6301  0.9562 
O:  0.7013  0.6245  0.4620 
O:  0.7937  0.8800  0.0363 
O:  0.4222  0.8751  0.9187 
O:  0.0909  0.6345  0.5835 
O:  0.5829  0.6116  0.0811 
O:  0.9241  0.8703  0.4260 
Atom type 

We have listed here the reduced coordinates of all the atoms in the primitive unit cell.
It is enough to know only the position of the atoms from the assymetrical unit cell and then use the symmetry to build the whole crystal structure.

Visualization of the crystal structure: 

Size:

Nx:  Ny:  Nz: 
You can define the size of the supercell to be displayed in the jmol panel as integer translations along the three crys­tallo­gra­phic axis.
Please note that the structure is represented using the pri­mi­tive cell, and not the conventional one.