data: 5404 structures, 9 DFT jobs

METHODS.md

@@ -4,6 +4,14 @@
 Structures come from **CrystaLLM** (a language model trained on CIF files), prompted with a composition. Most
 prompts are picked automatically ("autopilot"); a few were typed by a person. `origin` and `prompt` record which.
 
+How the autopilot picks prompts changed on 2026-11-01 (`prompt_mode` records it from then on):
+- before: 30% no composition (CrystaLLM chooses), 70% random cations and counts plus a random anion, with no
+  charge balance. On our own hull data these random formulas were the worst source by far.
+- since: 45% **substitution** (one element of a stable Alexandria compound swapped for a likely replacement:
+  pymatgen's data-mined substitution probabilities for ions, same-group neighbours otherwise, metal-for-metal in
+  intermetallics; formulas already in the 2.8M-structure training index removed; f-block lanthanides left out
+  because plain PBE handles them poorly), 40% CrystaLLM chooses, 15% random but charge-balanced.
+
 ## 2. ML screen
 Each structure is relaxed with **MACE** (float64). The verdict comes from the formation energy relative to the
 elements and from how much the cell changed in relaxation:

dft/1856/phonon/d002/scf.out.gz

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:b866d88f2fb873a33f1f82fe9e585248642baad8010164f8bf8d280fed0660ab
-size 3427
+oid sha256:2cfe69bee08d975cdb99d29cb0d1ae05fae3ab083284eaa0c93e5d3fe983b460
+size 2931

dft/2571/runs/agm002152596/relax.out.gz

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:26420f7dc42ca00ec27d73da68d98fd96e9d7e9eacae69a3d3891a33b25ec2f8
-size 2857
+oid sha256:79f286b83a02da418d61c4bf13ba3b2e73026a1f14af96b3ff2330e8159397e8
+size 7734

dft/4665/candidate.cif

@@ -0,0 +1,50 @@
+# generated using pymatgen
+data_KTlAgCl3
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   4.45261631
+_cell_length_b   14.29799682
+_cell_length_c   12.41957834
+_cell_angle_alpha   90.00000000
+_cell_angle_beta   90.00000000
+_cell_angle_gamma   90.00000000
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   KTlAgCl3
+_chemical_formula_sum   'K4 Tl4 Ag4 Cl12'
+_cell_volume   790.67374916
+_cell_formula_units_Z   4
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+  K  K0  1  0.50000000  0.50000000  0.00000000  1.0
+  K  K1  1  0.50000000  0.50000000  0.50000000  1.0
+  K  K2  1  0.00000000  0.00000000  0.50000000  1.0
+  K  K3  1  0.00000000  0.00000000  0.00000000  1.0
+  Tl  Tl4  1  0.50000000  0.26862464  0.75000000  1.0
+  Tl  Tl5  1  0.50000000  0.73137536  0.25000000  1.0
+  Tl  Tl6  1  0.00000000  0.23137536  0.25000000  1.0
+  Tl  Tl7  1  0.00000000  0.76862464  0.75000000  1.0
+  Ag  Ag8  1  0.50000000  0.01494959  0.25000000  1.0
+  Ag  Ag9  1  0.50000000  0.98505041  0.75000000  1.0
+  Ag  Ag10  1  0.00000000  0.48505041  0.75000000  1.0
+  Ag  Ag11  1  0.00000000  0.51494959  0.25000000  1.0
+  Cl  Cl12  1  0.50000000  0.13324489  0.40981197  1.0
+  Cl  Cl13  1  0.50000000  0.86675511  0.90981197  1.0
+  Cl  Cl14  1  0.00000000  0.36675511  0.90981197  1.0
+  Cl  Cl15  1  0.00000000  0.63324489  0.40981197  1.0
+  Cl  Cl16  1  0.00000000  0.63324489  0.09018803  1.0
+  Cl  Cl17  1  0.00000000  0.36675511  0.59018803  1.0
+  Cl  Cl18  1  0.50000000  0.86675511  0.59018803  1.0
+  Cl  Cl19  1  0.50000000  0.13324489  0.09018803  1.0
+  Cl  Cl20  1  0.50000000  0.41672620  0.25000000  1.0
+  Cl  Cl21  1  0.50000000  0.58327380  0.75000000  1.0
+  Cl  Cl22  1  0.00000000  0.08327380  0.75000000  1.0
+  Cl  Cl23  1  0.00000000  0.91672620  0.25000000  1.0

dft/4665/comp/agm005586599.cif

@@ -0,0 +1,42 @@
+# generated using pymatgen
+data_TlAgCl2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   4.32059047
+_cell_length_b   7.44084845
+_cell_length_c   14.17181078
+_cell_angle_alpha   90.00000000
+_cell_angle_beta   90.00000000
+_cell_angle_gamma   90.00000000
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   TlAgCl2
+_chemical_formula_sum   'Tl4 Ag4 Cl8'
+_cell_volume   455.60754515
+_cell_formula_units_Z   4
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+  Tl  Tl0  1  0.75000000  0.11975978  0.14169962  1
+  Tl  Tl1  1  0.25000000  0.88024022  0.85830038  1
+  Tl  Tl2  1  0.75000000  0.61975978  0.35830038  1
+  Tl  Tl3  1  0.25000000  0.38024022  0.64169962  1
+  Ag  Ag4  1  0.25000000  0.59857081  0.10490160  1
+  Ag  Ag5  1  0.25000000  0.09857081  0.39509840  1
+  Ag  Ag6  1  0.75000000  0.40142919  0.89509840  1
+  Ag  Ag7  1  0.75000000  0.90142919  0.60490160  1
+  Cl  Cl8  1  0.75000000  0.22527233  0.47469004  1
+  Cl  Cl9  1  0.25000000  0.77472767  0.52530996  1
+  Cl  Cl10  1  0.75000000  0.72527233  0.02530996  1
+  Cl  Cl11  1  0.25000000  0.27472767  0.97469004  1
+  Cl  Cl12  1  0.75000000  0.11564159  0.74679905  1
+  Cl  Cl13  1  0.25000000  0.38435841  0.24679905  1
+  Cl  Cl14  1  0.75000000  0.61564159  0.75320095  1
+  Cl  Cl15  1  0.25000000  0.88435841  0.25320095  1

dft/4665/comp/agm014073652.cif

@@ -0,0 +1,42 @@
+# generated using pymatgen
+data_K3TlCl4
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   6.41092232
+_cell_length_b   6.41093924
+_cell_length_c   12.83642372
+_cell_angle_alpha   90.00000000
+_cell_angle_beta   90.00000000
+_cell_angle_gamma   90.00000000
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   K3TlCl4
+_chemical_formula_sum   'K6 Tl2 Cl8'
+_cell_volume   527.57744447
+_cell_formula_units_Z   2
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+  K  K0  1  0.50000000  0.75011973  0.00000000  1
+  K  K1  1  0.00000000  0.74997174  0.25000363  1
+  K  K2  1  0.50000000  0.25002826  0.24999637  1
+  K  K3  1  0.00000000  0.24988027  0.50000000  1
+  K  K4  1  0.50000000  0.25002826  0.75000363  1
+  K  K5  1  0.00000000  0.74997174  0.74999637  1
+  Tl  Tl6  1  0.00000000  0.24972245  0.00000000  1
+  Tl  Tl7  1  0.50000000  0.75027755  0.50000000  1
+  Cl  Cl8  1  0.00000000  0.75064502  0.00000000  1
+  Cl  Cl9  1  0.50000000  0.24993329  0.00000000  1
+  Cl  Cl10  1  0.00000000  0.24968884  0.25385176  1
+  Cl  Cl11  1  0.50000000  0.75031116  0.24614824  1
+  Cl  Cl12  1  0.00000000  0.75006671  0.50000000  1
+  Cl  Cl13  1  0.50000000  0.24935498  0.50000000  1
+  Cl  Cl14  1  0.50000000  0.75031116  0.75385176  1
+  Cl  Cl15  1  0.00000000  0.24968884  0.74614824  1

dft/4665/comp/agm073555318.cif

@@ -0,0 +1,30 @@
+# generated using pymatgen
+data_AgCl
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   4.30775023
+_cell_length_b   4.30775023
+_cell_length_c   6.88614666
+_cell_angle_alpha   90.00000000
+_cell_angle_beta   90.00000000
+_cell_angle_gamma   119.99999996
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   AgCl
+_chemical_formula_sum   'Ag2 Cl2'
+_cell_volume   110.66439855
+_cell_formula_units_Z   2
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+  Ag  Ag0  1  0.33333333  0.66666667  0.18494402  1
+  Ag  Ag1  1  0.66666667  0.33333333  0.68494402  1
+  Cl  Cl2  1  0.33333333  0.66666667  0.56822966  1
+  Cl  Cl3  1  0.66666667  0.33333333  0.06822966  1

dft/4665/competitors.json

@@ -0,0 +1,24 @@
+{
+ "formula": "KTlAgCl3",
+ "nsites": 24,
+ "decomposition": [
+  {
+   "id": "agm005586599",
+   "formula": "TlAgCl2",
+   "frac": 0.4444,
+   "nsites": 16
+  },
+  {
+   "id": "agm014073652",
+   "formula": "K3TlCl4",
+   "frac": 0.4444,
+   "nsites": 16
+  },
+  {
+   "id": "agm073555318",
+   "formula": "AgCl",
+   "frac": 0.1111,
+   "nsites": 4
+  }
+ ]
+}

dft/4665/job.json

@@ -0,0 +1,6 @@
+{
+ "name": "Beta-thallochloride",
+ "formula": "KTlAgCl3",
+ "e_hull": 0.014846024857069207,
+ "queued": 1793553652.978852
+}

dft_results.csv

@@ -7,3 +7,4 @@ lab_id,formula,dft_status,e_hull_dft_eV_atom,decomposes_to,pbe_gap_eV,metal,phon
 2322,Rb2CdCuF6,queued,,,,,,,
 2571,,queued,,,,,,,
 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"
+4665,KTlAgCl3,queued,,,,,,,

stats.json

@@ -1,24 +1,50 @@
 {
  "built": "2026-11-01",
- "structures": 5402,
+ "structures": 5404,
  "catalogued": 1593,
  "ml_verdicts": {
-  "borderline": 722,
+  "borderline": 723,
   "falls apart": 163,
-  "plausible": 1213,
+  "plausible": 1214,
   "rock solid": 1325,
   "unstable": 1979
  },
  "novelty": {
-  "skipped": 2864,
-  "known": 940,
+  "skipped": 2865,
+  "known": 941,
   "new composition": 967,
   "new structure": 626,
   "rediscovered": 5
  },
  "ml_hull_done": 968,
  "ml_hull_at_or_below_0": 0,
- "dft_jobs": 8,
+ "dft_jobs": 9,
  "dft_pass": 1,
- "dft_fail": 2
+ "dft_fail": 2,
+ "by_prompt_mode": {
+  "surprise (before 11-01)": {
+   "structures": 1681,
+   "new": 266,
+   "dft_pass": 1,
+   "hull_checked": 95,
+   "median_e_hull": 0.133,
+   "within_0_05": 14
+  },
+  "human": {
+   "structures": 10,
+   "new": 0,
+   "dft_pass": 0,
+   "hull_checked": 0,
+   "median_e_hull": null,
+   "within_0_05": 0
+  },
+  "random formula (before 11-01)": {
+   "structures": 3713,
+   "new": 1327,
+   "dft_pass": 0,
+   "hull_checked": 873,
+   "median_e_hull": 0.356,
+   "within_0_05": 1
+  }
+ }
 }

structures.csv

@@ -4663,7 +4663,7 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca
 4662,2026-10-24T05:47:02Z,autopilot,BaTaTe2N,P4/mmm,5,unstable,1.4467,skipped,False,,,,
 4663,2026-10-24T05:57:20Z,autopilot,Y2Br3,Pmmn,10,unstable,3.0645,skipped,False,,,,
 4664,2026-10-24T12:01:37Z,autopilot,Na2Ti2Ni3Br4,P-3m1,11,unstable,2.4625,skipped,False,,,,
-4665,2026-10-24T12:11:59Z,autopilot,KTlAgCl3,Cmcm,24,rock solid,-1.2375,new structure,True,done,0.0148,,
+4665,2026-10-24T12:11:59Z,autopilot,KTlAgCl3,Cmcm,24,rock solid,-1.2375,new structure,True,done,0.0148,queued,
 4666,2026-10-24T12:22:08Z,autopilot,Tb2SmEr2,P4/mbm,10,unstable,0.0849,skipped,False,,,,
 4667,2026-10-24T12:32:23Z,autopilot,ScGe3,I4/mmm,8,plausible,-0.3143,known,False,,,,
 4668,2026-10-24T12:42:33Z,autopilot,BaNa2CdPd,P4/mmm,5,borderline,-0.0559,skipped,False,,,,
@@ -5401,3 +5401,5 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca
 5400,2026-11-01T15:41:34Z,autopilot,Ga3MoF4,I-42m,16,rock solid,-0.874,new composition,True,pending,,,
 5401,2026-11-01T16:11:13Z,autopilot,RbInSnSe3,P2_1/m,12,rock solid,-0.7921,known,False,,,,
 5402,2026-11-01T16:47:55Z,autopilot,BeB4W3,Immm,16,rock solid,-0.6272,new composition,True,pending,,,
+5403,2026-11-01T16:58:07Z,autopilot,CaSi,P-6m2,2,borderline,-0.0077,skipped,False,,,,
+5404,2026-11-01T17:08:29Z,autopilot,SrCa2NiSn,P4/mmm,5,plausible,-0.2788,known,False,,,,

structures.jsonl.gz

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:c630aac98a78355304c95a1d37d0c6cc55de6d81c6ff36e35865e5264496fbdf
-size 1208829
+oid sha256:9c6d853a1d6ba85fde4ace80c4368f459b67a53cc1f8307cf2b6bbb4aabe3a8d
+size 1211628