Differences
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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 14:04] – janettate | ||
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| 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_type_symbol | ||
| _atom_site_fract_x | _atom_site_fract_x | ||
| Line 84: | Line 84: | ||
| _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. | ||
