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| papers [2019/03/04 13:47] – janettate | papers [2019/03/04 14:06] – janettate | ||
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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. | ||
