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Non-Equivalent T-Sites from a cif file

I guess that T refers to 'tetrahedral'; this site is occupied by Si and Al. In the cif file these atoms have exactly the same coordinates because Al substitutes Si. So you have one single T site ...
gryphys's user avatar
  • 651
3 votes

Random velocity generation

You can use ASE to generate the required random velocities, you may refer to this sample code to achieve this taks: ...
Jaafar Mehrez's user avatar
1 vote

Print full stress tensor in ASE to calculate Green Kubo viscosity

Thank to all the comments and parallel discussions, I realised that to calculate Green Kubo viscosity one has to use the stress tensor. From Allen Tildesley, p61: These quantities [the stress tensor] ...
Marco Di Gennaro's user avatar
4 votes

Plot MSD (mean square displacement) versus time for a polymer chain

I think that there is nothing wrong with your calculations Normally, a given behavior is specified as a rule due to some physical meaning, but when you do the experiment, you always get deviations ...
Camps's user avatar
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