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crystal-lab-data

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zer0contextlost commited on
Commit
8d5fe80
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1 Parent(s): 8af05d8

data: 5546 structures, 9 DFT jobs (part 2)

Browse files
Files changed (20) hide show
  1. dft/4665/novelty.json +28 -0
  2. dft/511/novelty.json +30 -0
  3. dft/511/runs/agm005666315/failed.json +1 -0
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  5. dft/511/runs/agm005666315/relax.out.gz +3 -0
  6. dft/511/runs/agm010191002/energy.json +8 -0
  7. dft/511/runs/agm010191002/relax.in +58 -0
  8. dft/511/runs/agm010191002/relax.out.gz +3 -0
  9. dft/511/runs/agm010191002/relaxed.cif +33 -0
  10. dft/511/runs/agm010191002/scf.in +55 -0
  11. dft/511/runs/agm010191002/scf.out.gz +3 -0
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  13. dft/511/runs/candidate/relax.out.gz +3 -0
  14. dft/974/novelty.json +43 -0
  15. dft/974/runs/agm002166439/relax.in +55 -0
  16. dft/974/runs/agm002166439/relax.out.gz +3 -0
  17. dft_results.csv +10 -10
  18. stats.json +46 -31
  19. structures.csv +0 -0
  20. structures.jsonl.gz +2 -2
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+ tprnfor = .true.
6
+ outdir = '/opt/dft/jobs/974/runs/agm002166439/tmp'
7
+ prefix = 'relax'
8
+ etot_conv_thr = 1e-05
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+ forc_conv_thr = 0.001
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+ disk_io = 'low'
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+ pseudo_dir = '/opt/dft/sssp'
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+ /
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+ &SYSTEM
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+ ecutwfc = 40.0
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+ ecutrho = 320.0
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+ occupations = 'smearing'
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+ degauss = 0.01
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+ smearing = 'mv'
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+ ntyp = 3
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+ nat = 4
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+ ibrav = 0
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+ /
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+ &ELECTRONS
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+ electron_maxstep = 200
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+ conv_thr = 1e-07
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+ mixing_beta = 0.3
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+ /
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+ &IONS
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+ /
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+ &CELL
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+ press_conv_thr = 0.5
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+ /
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+ &FCP
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+ /
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+ &RISM
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+ /
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+ ATOMIC_SPECIES
38
+ Na 22.98976928 na_pbe_v1.5.uspp.F.UPF
39
+ Te 127.6 Te_pbe_v1.uspp.F.UPF
40
+ La 138.90547 La.GGA-PBE-paw-v1.0.UPF
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+
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+ K_POINTS automatic
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+ 4 4 3 0 0 0
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+
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+ CELL_PARAMETERS angstrom
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+ 4.65190899000000 0.00000000000000 0.00000000000000
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+ 2.32595448798230 4.02856946284027 0.00000000000000
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+ 2.32595449075720 1.34084312995916 7.49553515306748
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+
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+ ATOMIC_POSITIONS angstrom
51
+ Na 0.0000000000 0.0000000000 0.0000000000
52
+ Te 2.3259544922 1.3425149341 1.9380805733
53
+ Te 6.9778634766 4.0268976587 5.5574545797
54
+ La 4.6519089844 2.6847062964 3.7477675765
55
+
dft/974/runs/agm002166439/relax.out.gz ADDED
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dft_results.csv CHANGED
@@ -1,10 +1,10 @@
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- lab_id,formula,dft_status,e_hull_dft_eV_atom,decomposes_to,pbe_gap_eV,metal,phonon_stable,finished,note
2
- 511,TbPr4Te5,queued,,,,,,,
3
- 974,NaLaTe2,queued,,,,,,,
4
- 1501,Mg3Ni3GeP2,fail,0.1004,"{""Mg3P2"": 0.2941, ""Mg4Ni7Ge6"": 0.2222, ""NiGe"": 0.0654, ""MgNi2P"": 0.4183}",,,,2026-10-29T07:29:09Z,
5
- 1856,SrCaCdP2,pass,-0.024,"{""Ca2CdP2"": 0.5, ""Sr2CdP2"": 0.5}",1.122,False,,2026-10-29T14:26:16Z,re-checked vs beta-Ca2CdP2 (CCDC 2054635): beta is +7.6 meV/atom vs alpha; hull uses the lower form
6
- 2087,Ac4PrTe5,queued,,,,,,,
7
- 2322,Rb2CdCuF6,queued,,,,,,,
8
- 2571,BaCdGePd2,pass,0.003,"{""BaGePd"": 0.6, ""CdPd"": 0.4}",,,,2026-11-01T22:38:42Z,
9
- 3896,Rb2B4Pt3,fail,0.2063,"{""RbBPt"": 0.6667, ""BPt2"": 0.1667, ""B"": 0.1667}",,,,2026-10-28T18:51:29Z,"stopped by hand at vc-relax step 48 (forces 0.006 Ry/bohr, energy falling <0.0001 eV/atom/step); coarse-k energy, no final scf; 8x the 0.025 pass margin"
10
- 4665,KTlAgCl3,queued,,,,,,,
 
1
+ lab_id,formula,dft_status,e_hull_dft_eV_atom,decomposes_to,pbe_gap_eV,metal,phonon_stable,prior_reports,finished,note
2
+ 511,TbPr4Te5,withdrawn,,,,,,Alexandria PBE:agm003653003; nmd/nmd:Urw0sfCTuOAlCT1XYDA71eGoXVex|cE83Tcq8nFHhpkC3JdTaQt5kAjFx|e6VNa3HJ5qiGwqFRC80Nb8oxRBUn|jAVfwjYU9g0k0RAp1JlBaZ9K4h09,,"already reported: Alexandria PBE agm003653003 + NOMAD (4); held 2026-11-03 mid-run, cached runs in jobs/.held-511"
3
+ 974,NaLaTe2,withdrawn,,,,,,Alexandria PBEsol:agm002166439|agm002347294; Alexandria PBE:agm001216710|agm001812197|agm002166439|agm002166440|agm002347294|agm002774289|agm002774290|agm002866446|agm005115025|agm013153765; mcloudarchive/ed-g2:agm002166439,,"already reported: Alexandria PBE (10), PBEsol (2), Materials Cloud archive (1); held 2026-11-03, see priorart/974.json"
4
+ 1501,Mg3Ni3GeP2,fail,0.1004,"{""Mg3P2"": 0.2941, ""Mg4Ni7Ge6"": 0.2222, ""NiGe"": 0.0654, ""MgNi2P"": 0.4183}",,,,,2026-10-29T07:29:09Z,
5
+ 1856,SrCaCdP2,pass,-0.024,"{""Ca2CdP2"": 0.5, ""Sr2CdP2"": 0.5}",1.122,False,,OQMD:5875226|5879242,2026-10-29T14:26:16Z,re-checked vs beta-Ca2CdP2 (CCDC 2054635): beta is +7.6 meV/atom vs alpha; hull uses the lower form
6
+ 2087,Ac4PrTe5,withdrawn,,,,,,Alexandria PBE:agm003652990|agm006101667|agm058583557; OQMD:6194574,,no SSSP pseudopotential for Ac (crash-looped run_dft 2026-11-03); moved to jobs/.held-2087
7
+ 2322,Rb2CdCuF6,withdrawn,,,,,,Alexandria PBE:agm004484548; nmd/nmd:R66wB7kxsaJ22uMKSLs_amVbMhtZ; OQMD:5928887,,"already reported: Alexandria PBE (1), OQMD (1), NOMAD (1); held 2026-11-03, see priorart/2322.json"
8
+ 2571,BaCdGePd2,pass,0.003,"{""BaGePd"": 0.6, ""CdPd"": 0.4}",0.0,True,,,2026-11-01T22:38:42Z,
9
+ 3896,Rb2B4Pt3,fail,0.2063,"{""RbBPt"": 0.6667, ""BPt2"": 0.1667, ""B"": 0.1667}",,,,,2026-10-28T18:51:29Z,"stopped by hand at vc-relax step 48 (forces 0.006 Ry/bohr, energy falling <0.0001 eV/atom/step); coarse-k energy, no final scf; 8x the 0.025 pass margin"
10
+ 4665,KTlAgCl3,withdrawn,,,,,,Alexandria PBE:agm005026840; nmd/nmd:RwiHcKfUTBNE_JdvaKRBR75M_QH4|VGtU-RtoJB-3yf3PPSXgme9MdsAO|ZINukU2EdbjyliSyHzLxV5RWLrUL|jXVPbCVeYg0ZYR9dfXPHRjo041CU,,"already reported: Alexandria PBE (1), NOMAD (4); held 2026-11-03 before start, see priorart/4665.json"
stats.json CHANGED
@@ -1,22 +1,22 @@
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