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data: 5472 structures, 9 DFT jobs

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  3. dft/1856/phonon/d003/forces.npy +3 -0
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  5. dft/1856/phonon/d003/scf.out.gz +3 -0
  6. dft/1856/phonon/d004/forces.npy +3 -0
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  8. dft/1856/phonon/d004/scf.out.gz +3 -0
  9. dft/1856/phonon/d005/forces.npy +3 -0
  10. dft/1856/phonon/d005/scf.in +88 -0
  11. dft/1856/phonon/d005/scf.out.gz +3 -0
  12. dft/1856/phonon/d006/forces.npy +3 -0
  13. dft/1856/phonon/d006/scf.in +88 -0
  14. dft/1856/phonon/d006/scf.out.gz +3 -0
  15. dft/1856/phonon/d007/scf.in +88 -0
  16. dft/1856/phonon/d007/scf.out.gz +3 -0
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  30. dft/2571/props/elastic/e2m.out.gz +3 -0
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  32. dft/2571/props/elastic/e2p.json +1 -0
  33. dft/2571/props/elastic/e2p.out.gz +3 -0
  34. dft/2571/props/electronic/dos.in +6 -0
  35. dft/2571/props/electronic/dos.out.gz +3 -0
  36. dft/2571/props/electronic/electronic.json +10 -0
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  40. dft/2571/props/electronic/scf.out.gz +3 -0
  41. dft/2571/result.json +13 -0
  42. dft/2571/runs/agm002126446/energy.json +8 -0
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  49. dft/2571/runs/agm002152596/relax.out.gz +2 -2
  50. dft/2571/runs/agm002152596/relaxed.cif +37 -0
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+ Ba Ba1 1.0 0.13484993111240934 0.13484993111240934 0.13484993111240934 1.0000
31
+ Ba Ba2 1.0 0.6348499311124093 0.3651500688875906 0.8651500688875906 1.0000
32
+ Ba Ba3 1.0 0.3651500688875906 0.8651500688875906 0.6348499311124093 1.0000
33
+ Ba Ba4 1.0 0.8651500688875906 0.6348499311124093 0.3651500688875906 1.0000
34
+ Pd Pd1 1.0 0.4085896038999458 0.4085896038999458 0.4085896038999458 1.0000
35
+ Pd Pd2 1.0 0.09141039610005415 0.5914103961000541 0.9085896038999458 1.0000
36
+ Pd Pd3 1.0 0.9085896038999458 0.09141039610005415 0.5914103961000541 1.0000
37
+ Pd Pd4 1.0 0.5914103961000541 0.9085896038999458 0.09141039610005415 1.0000