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crystal-orientation

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mukkelian / Shifter

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If you want to shift the whole lattice system into any direction or want to put the complex molecule into the defined crystal box without distorting the system ( defined in terms of lattice parameters a,b,c) for any Density Functional theory (DFT) calculation or want to make slab by providing defined vacuum then this will be very useful. This pr…

vesta molecule density-functional-theory shifter slab shifting-lattice-sites shift-crystal crystal-orientation
  • Updated Jul 7, 2021
  • Fortran

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