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processing:synthetic_dataset
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processing:synthetic_dataset [2019/02/23 19:41] estelle [Input file example 3: olivine from a CIF file] |
processing:synthetic_dataset [2019/02/23 19:43] (current) estelle [Input file example 3: olivine from a CIF file] |
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| First get a //Pbnm// CIF file from the American Mineralogist crystal structure database and transform it to have a CIF file for //Pnma// space group. In order to do so, only change the cell length on each axes (//a//,//b//,//c//) like shown before, and the //x//, //y//, //z// axes in the symetry operations (//x// to //z//, //y// to //x//, //z// to //y//). Do not forget to change the space group name from //Pbnm// to //Pnma//. | First get a //Pbnm// CIF file from the American Mineralogist crystal structure database and transform it to have a CIF file for //Pnma// space group. In order to do so, only change the cell length on each axes (//a//,//b//,//c//) like shown before, and the //x//, //y//, //z// axes in the symetry operations (//x// to //z//, //y// to //x//, //z// to //y//). Do not forget to change the space group name from //Pbnm// to //Pnma//. | ||
| - | [[fileformat:cif|Here]] is the obtained CIF file can be found [[fileformat:olivinecif|at this location]]. | + | [[fileformat:cif|Here]] is the obtained CIF file. |
| Then, before the simulation of your data, in the .inp file for PolyXSim you should put a # before the space group line and make the structure_phase_0 line active. You should have : | Then, before the simulation of your data, in the .inp file for PolyXSim you should put a # before the space group line and make the structure_phase_0 line active. You should have : | ||
processing/synthetic_dataset.1550950909.txt.gz · Last modified: 2019/02/23 19:41 by estelle
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