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fileformat:cif [2018/09/24 16:17] estelle |
fileformat:cif [2019/02/18 10:11] (current) |
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| CIF files can used when [[processing:synthetic_dataset|creating synthetic datasets]] with [[software:polyxsim|PolyXSim]] for testing and learning Multigrain XRD. | CIF files can used when [[processing:synthetic_dataset|creating synthetic datasets]] with [[software:polyxsim|PolyXSim]] for testing and learning Multigrain XRD. | ||
| - | ==== Example of CIF file for Olivine ==== | + | Specific examples: |
| - | + | * [[fileformat:olivinecif|Olivine in Pnma]] | |
| - | We made a CIF file for olivine in the Pnma space group. | + | |
| - | + | ||
| - | <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.1537805874.txt.gz · Last modified: 2019/02/18 10:11 (external edit)
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