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Both sides previous revisionPrevious revisionNext revision | Previous revisionNext revisionBoth sides next revision | ||
papers [2019/03/04 13:46] – janettate | papers [2019/03/04 14:06] – janettate | ||
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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). | ||
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Yes! Here is the advice from previous years. | Yes! Here is the advice from previous years. | ||
- | Q. What is a CIF file | + | |
+ | Q. What is a CIF file? | ||
A. The Crystallographic Information File (CIF) is the standard for crystallographic data exchange prescribed by the International Union of Crystallography. It was described in a paper in Acta Cryst. (1991). A47, 655–685 by S. R. Hall, F. H. Allen and I. D. Brown. | A. The Crystallographic Information File (CIF) is the standard for crystallographic data exchange prescribed by the International Union of Crystallography. It was described in a paper in Acta Cryst. (1991). A47, 655–685 by S. R. Hall, F. H. Allen and I. D. Brown. | ||
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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_y | + | |
- | _atom_site_fract_z | + | '' |
- | _atom_site_occupancy | + | |
- | _atom_site_U_iso_or_equiv | + | '' |
- | Ti1 Ti+4 0 0 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. |