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May 25th, 2015
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  1. &control
  2. outdir='C:/Users/barneslab/QE/out'
  3. prefix='magnesite',
  4. /
  5. &system
  6. ibrav= 4, a=4.6330, c=15.0160, nat= 15, ntyp= 3,
  7. ecutwfc = 12,
  8. /
  9. &electrons
  10. /
  11. ATOMIC_SPECIES
  12. Mg 24.305 Mg.pw91-np-van.UPF
  13. C 12.011 C.pw91-van_ak.UPF
  14. O 15.999 O.pw91-van_ak.UPF
  15. ATOMIC_POSITIONS
  16. C 0.000000 0.000000 3.754000
  17. O 1.291541 0.000000 3.754000
  18. O -0.645771 1.118508 3.754000
  19. O -0.645771 -1.118508 3.754000
  20. Mg 2.316500 1.337432 5.005333
  21. O 3.987229 1.118508 3.754000
  22. O 1.670729 2.893788 3.754000
  23. O 3.341459 2.674864 6.256667
  24. O 0.645771 1.556356 6.256667
  25. O 2.962271 -0.218924 6.256667
  26. Mg -0.000000 -2.674864 5.005333
  27. Mg -2.316500 1.337432 5.005333
  28. Mg -2.316500 -1.337432 2.502667
  29. Mg 2.316500 -1.337432 2.502667
  30. Mg 0.000000 2.674864 2.502667
  31. K_POINTS automatic
  32. 2 2 2 0 0 0
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