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crystal-lab-data

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zer0contextlost commited on
Commit
dd344e1
·
verified ·
1 Parent(s): 195d790

data: 5617 structures, 9 DFT jobs

Browse files
Files changed (19) hide show
  1. dft/1501/novelty.json +26 -0
  2. dft/1856/novelty.json +42 -8
  3. dft/1856/phonon/d011/forces.npy +3 -0
  4. dft/1856/phonon/d011/scf.out.gz +2 -2
  5. dft/1856/phonon/d012/forces.npy +3 -0
  6. dft/1856/phonon/d012/scf.in +88 -0
  7. dft/1856/phonon/d012/scf.out.gz +3 -0
  8. dft/1856/phonon/d013/forces.npy +3 -0
  9. dft/1856/phonon/d013/scf.in +88 -0
  10. dft/1856/phonon/d013/scf.out.gz +3 -0
  11. dft/1856/phonon/d014/scf.in +88 -0
  12. dft/1856/phonon/d014/scf.out.gz +3 -0
  13. dft/2571/phonon/d000/forces.npy +3 -0
  14. dft/2571/phonon/d000/scf.in +88 -0
  15. dft/2571/phonon/d000/scf.out.gz +3 -0
  16. dft/2571/phonon/d001/scf.in +88 -0
  17. dft/2571/phonon/d001/scf.out.gz +3 -0
  18. dft/2571/phonon/relax/relax.out.gz +2 -2
  19. dft/2571/phonon/tight.cif +35 -0
dft/1501/novelty.json ADDED
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+ {
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+ "formula": "Mg3Ni3GeP2",
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+ "checked_at": "2026-11-03 15:25:54",
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+ "databases": {
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+ "nmd/nmd": [
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+ "Lc9GSCRqe_yM8PONaKlLa_uY1StJ",
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+ "literature": [],
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+ "errors": [
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+ "COD: ('Connection aborted.', ConnectionResetError(104, 'Connection reset by peer'))"
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+ ],
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+ "unavailable": [
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+ "cmr/cmr: 404 Client Error: Not Found for url: https://www.optimade.org/v1/structures?filter=elements+HAS+ALL+",
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+ "tcod/tcod: HTTPSConnectionPool(host='www.crystallography.net', port=443): Read timed out. (read timeout=25)"
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+ ],
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+ "spellings_searched": 24,
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+ "sources_checked": 29,
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+ "verdict": "found"
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dft/1856/novelty.json CHANGED
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  {
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  "formula": "SrCaCdP2",
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  "spellings_searched": 24,
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- "verdict": "found"
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  {
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  "formula": "SrCaCdP2",
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  "OQMD": [
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  "5875226",
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  "5879242"
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  },
 
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+ "mpdd/mpdd: HTTPConnectionPool(host='mpddoptimade.phaseslab.org', port=80): Read timed out. (read timeout=25)",
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+ "matterverse/matterverse: HTTPSConnectionPool(host='optimade.matterverse.ai', port=443): Read timed out. (read timeout=25)",
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+ "mpod/mpod: HTTPConnectionPool(host='mpod_optimade.cimav.edu.mx', port=80): Max retries exceeded with url: /v1/s",
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+ "tcod/tcod: HTTPSConnectionPool(host='www.crystallography.net', port=443): Read timed out. (read timeout=25)"
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+ ],
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  "spellings_searched": 24,
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+ "sources_checked": 29,
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+ "verdict": "found",
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+ "note": "OQMD was down (502) at this check; its two entries (same structure as ours, matched 2026-11-03) are carried over from the earlier check."
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+ }
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