Differences
This shows you the differences between two versions of the page.
Both sides previous revisionPrevious revisionNext revision | Previous revisionNext revisionBoth sides next revision | ||
papers [2019/03/04 13:46] – janettate | papers [2019/03/04 14:05] – janettate | ||
---|---|---|---|
Line 36: | Line 36: | ||
Here are some ideas that might stimulate your creativity | Here are some ideas that might stimulate your creativity | ||
- | * explore another option within | + | * explore another option within |
* pose a question that could be explored using this new tool | * pose a question that could be explored using this new tool | ||
* study a family of materials | * study a family of materials | ||
- | * go beyond the standard " | + | * go beyond the standard " |
* choose a more challenging material (not always recommended because this is often an all-or-nothing proposition). | * choose a more challenging material (not always recommended because this is often an all-or-nothing proposition). | ||
Line 76: | Line 76: | ||
Here is some of the text from a CIF file describing anatase TiO2: | Here is some of the text from a CIF file describing anatase TiO2: | ||
- | _atom_site_label | + | '' |
- | _atom_site_type_symbol | + | |
+ | '' | ||
_atom_site_fract_x | _atom_site_fract_x | ||
_atom_site_fract_y | _atom_site_fract_y | ||
Line 84: | Line 85: | ||
_atom_site_U_iso_or_equiv | _atom_site_U_iso_or_equiv | ||
Ti1 Ti+4 0 0 0 1 0.0 | Ti1 Ti+4 0 0 0 1 0.0 | ||
- | O1 O-2 0.2821 0.2821 0 1 0.0" | + | O1 O-2 0.2821 0.2821 0 1 0.0'' |
Translating the above code into english: “There is a Ti atom at (x,y,z) = (0,0,0) and an O atom at (0.2821a, 0.2821b, 0), where a and b are unit cell dimensions. | Translating the above code into english: “There is a Ti atom at (x,y,z) = (0,0,0) and an O atom at (0.2821a, 0.2821b, 0), where a and b are unit cell dimensions. |