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fileformat:cif
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| - | ====== CIF (Crystallographic Information Format) ====== | ||
| - | CIF was developed by the [[https://www.iucr.org/resources/cif|International Union of Crystallography]]. It was adopted in 1990 as a standard file structure for the archiving and distribution of crystallographic information. The full documentation and specifications of the format can be found here: [[https://www.iucr.org/resources/cif/documentation#docs]]. | ||
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| - | ===== CIF for mineral data ===== | ||
| - | |||
| - | There are databases which allow you to download CIF files for various minerals. | ||
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| - | The [[http://rruff.geo.arizona.edu/AMS/amcsd.php|American Mineralogist Crystal Structure Database]] includes every structure published in the American Mineralogist, The Canadian Mineralogist, European Journal of Mineralogy and Physics and Chemistry of Minerals, as well as selected datasets from other journals. It is a good source for mineral CIF files | ||
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| - | Pay attention though! The CIF files available in this database correspond to published data in scientific publications. They can be minerals of unusual compositions or unusual conditions of pressure and temperature. Sometimes, basic minerals at ambient P and T are not in the database. The reason is simple: these structures are known and no one will publish a paper in American Mineralogist to describe the structure. | ||
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| - | ==== CIF files in Multigrain XRD ==== | ||
| - | |||
| - | CIF files can used when [[processing:synthetic_dataset|creating synthetic datasets]] with [[software:polyxsim|PolyXSim]] for testing and learning Multigrain XRD. | ||
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| - | ==== Example of CIF file for Olivine ==== | ||
| - | |||
| - | We made a CIF file for olivine in the Pnma space group. | ||
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| - | <code> | ||
| - | data_Olivine | ||
| - | _audit_creation_method 'manual editing' | ||
| - | _chemical_name_systematic | ||
| - | ; | ||
| - | Forsterite | ||
| - | ; | ||
| - | _chemical_formula_sum '(Mg2) Si O4' | ||
| - | _cell_length_a 10.1902 | ||
| - | _cell_length_b 5.9783 | ||
| - | _cell_length_c 4.7534 | ||
| - | _cell_angle_alpha 90 | ||
| - | _cell_angle_beta 90 | ||
| - | _cell_angle_gamma 90 | ||
| - | _cell_volume 289.58 | ||
| - | _symmetry_cell_setting 'Orthorhombic' | ||
| - | _symmetry_space_group_name_H-M 'P n m a' | ||
| - | |||
| - | loop_ | ||
| - | _space_group_symop_operation_xyz | ||
| - | 'x,y,z' | ||
| - | 'x,y,1/2-z' | ||
| - | '-x,-y,1/2+z' | ||
| - | '1/2+x,1/2-y,1/2+z' | ||
| - | '1/2-x,1/2+y,1/2-z' | ||
| - | '1/2-x,1/2+y,z' | ||
| - | '1/2+x,1/2-y,-z' | ||
| - | '-x,-y,-z' | ||
| - | |||
| - | loop_ | ||
| - | _atom_type_symbol | ||
| - | _atom_type_description | ||
| - | 'Mg' 'Mg' | ||
| - | 'Si' 'Si' | ||
| - | 'O' 'O' | ||
| - | |||
| - | loop_ | ||
| - | _atom_site_label | ||
| - | _atom_site_type_symbol | ||
| - | _atom_site_fract_z | ||
| - | _atom_site_fract_x | ||
| - | _atom_site_fract_y | ||
| - | _atom_site_occupancy | ||
| - | Mg1 'Mg' 0.00000 0.00000 0.00000 1.00000 | ||
| - | Mg2 'Mg' 0.99090 0.27650 0.25000 1.00000 | ||
| - | Si 'Si' 0.42780 0.09480 0.25000 1.00000 | ||
| - | O1 'O' 0.76700 0.09250 0.25000 1.00000 | ||
| - | O2 'O' 0.21540 0.44810 0.25000 1.00000 | ||
| - | O3 'O' 0.28100 0.16400 0.03350 1.00000 | ||
| - | </code> | ||
fileformat/cif.txt ยท Last modified: 2019/02/18 10:11 (external edit)
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