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data: 5907 structures, 14 DFT jobs

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  1. dft/3897/props/elastic/e0m.in +58 -0
  2. dft/3897/props/elastic/e0m.json +1 -0
  3. dft/3897/props/elastic/e0m.out.gz +3 -0
  4. dft/3897/props/elastic/e0p.in +58 -0
  5. dft/3897/props/elastic/e0p.json +1 -0
  6. dft/3897/props/elastic/e0p.out.gz +3 -0
  7. dft/3897/props/elastic/e1m.in +58 -0
  8. dft/3897/props/elastic/e1m.json +1 -0
  9. dft/3897/props/elastic/e1m.out.gz +3 -0
  10. dft/3897/props/elastic/e1p.in +58 -0
  11. dft/3897/props/elastic/e1p.json +1 -0
  12. dft/3897/props/elastic/e1p.out.gz +3 -0
  13. dft/3897/props/elastic/e2m.in +58 -0
  14. dft/3897/props/elastic/e2m.json +1 -0
  15. dft/3897/props/elastic/e2m.out.gz +3 -0
  16. dft/3897/props/elastic/e2p.in +58 -0
  17. dft/3897/props/elastic/e2p.json +1 -0
  18. dft/3897/props/elastic/e2p.out.gz +3 -0
  19. dft/3897/props/elastic/e3m.in +58 -0
  20. dft/3897/props/elastic/e3m.json +1 -0
  21. dft/3897/props/elastic/e3m.out.gz +3 -0
  22. dft/3897/props/elastic/e3p.in +58 -0
  23. dft/3897/props/elastic/e3p.json +1 -0
  24. dft/3897/props/elastic/e3p.out.gz +3 -0
  25. dft/3897/props/elastic/e4m.in +58 -0
  26. dft/3897/props/elastic/e4m.json +1 -0
  27. dft/3897/props/elastic/e4m.out.gz +3 -0
  28. dft/3897/props/elastic/e4p.in +58 -0
  29. dft/3897/props/elastic/e4p.json +1 -0
  30. dft/3897/props/elastic/e4p.out.gz +3 -0
  31. dft/3897/props/elastic/e5m.in +58 -0
  32. dft/3897/props/elastic/e5m.json +1 -0
  33. dft/3897/props/elastic/e5m.out.gz +3 -0
  34. dft/3897/props/elastic/e5p.in +58 -0
  35. dft/3897/props/elastic/e5p.json +1 -0
  36. dft/3897/props/elastic/e5p.out.gz +3 -0
  37. dft/3897/props/elastic/elastic.json +61 -0
  38. dft/3897/props/electronic/dos.in +6 -0
  39. dft/3897/props/electronic/dos.out.gz +3 -0
  40. dft/3897/props/electronic/electronic.json +11 -0
  41. dft/3897/props/electronic/nscf.in +56 -0
  42. dft/3897/props/electronic/nscf.out.gz +3 -0
  43. dft/3897/props/electronic/scf.in +57 -0
  44. dft/3897/props/electronic/scf.out.gz +3 -0
  45. dft/3897/props/props.json +76 -0
  46. dft/3897/result.json +15 -0
  47. dft/3897/runs/agm001191620/energy.json +8 -0
  48. dft/3897/runs/agm001191620/relax.in +52 -0
  49. dft/3897/runs/agm001191620/relax.out.gz +3 -0
  50. dft/3897/runs/agm001191620/relaxed.cif +27 -0
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