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alternative_space_group_settings [2017/02/10 12:26]
johnsoevans created
alternative_space_group_settings [2017/02/10 12:28] (current)
johnsoevans
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 P2/m has a file in the sg directory called P2OM.SG and part that file looks like: P2/m has a file in the sg directory called P2OM.SG and part that file looks like:
    
-code <​topas>​+<code topas>
 xyzs xyzs
 { {
Line 24: Line 24:
    
 This will produce a file called F2OM.SG and part of it looks like: This will produce a file called F2OM.SG and part of it looks like:
- + 
 +<code topas> ​
 xyzs xyzs
 { {
Line 46: Line 47:
                 x, -y+1/2, z+1/2                  x, -y+1/2, z+1/2 
                 -x, -y+1/2, -z+1/​2 ​                 -x, -y+1/2, -z+1/​2 ​
-} 16+} 16 </​code>​
    
 Note, I don’t know what space group number to put for F2/m so I put 230 and I put the line at the bottom of the file.  ​ Note, I don’t know what space group number to put for F2/m so I put 230 and I put the line at the bottom of the file.  ​
 It’s up to the user to ensure the correct crystal system (ie. correct lattice parameter constraints). It’s up to the user to ensure the correct crystal system (ie. correct lattice parameter constraints).

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