data: 5907 structures, 14 DFT jobs (part 2)

dft/475/candidate.cif

@@ -0,0 +1,34 @@
+# generated using pymatgen
+data_Li4Zn2HgPd
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   4.44234899
+_cell_length_b   4.44234899
+_cell_length_c   6.34532222
+_cell_angle_alpha   90.00000000
+_cell_angle_beta   90.00000000
+_cell_angle_gamma   90.00000000
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Li4Zn2HgPd
+_chemical_formula_sum   'Li4 Zn2 Hg1 Pd1'
+_cell_volume   125.22153640
+_cell_formula_units_Z   1
+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
+  Li  Li0  1  0.50000000  0.00000000  0.23606065  1.0
+  Li  Li1  1  0.00000000  0.50000000  0.76393935  1.0
+  Li  Li2  1  0.00000000  0.00000000  0.50000000  1.0
+  Li  Li3  1  0.50000000  0.50000000  0.00000000  1.0
+  Zn  Zn4  1  0.50000000  0.00000000  0.77377908  1.0
+  Zn  Zn5  1  0.00000000  0.50000000  0.22622092  1.0
+  Hg  Hg6  1  0.50000000  0.50000000  0.50000000  1.0
+  Pd  Pd7  1  0.00000000  0.00000000  0.00000000  1.0

dft/475/comp/agm003173037.cif

@@ -0,0 +1,30 @@
+# generated using pymatgen
+data_LiZn
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   4.35256900
+_cell_length_b   4.35256908
+_cell_length_c   4.35256920
+_cell_angle_alpha   119.55461172
+_cell_angle_beta   119.58916950
+_cell_angle_gamma   90.74311803
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   LiZn
+_chemical_formula_sum   'Li2 Zn2'
+_cell_volume   58.67912896
+_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
+  Zn  Zn0  1  0.49989826  0.49989826  1.00000000  1
+  Zn  Zn1  1  0.25010174  0.75010174  0.50000000  1
+  Li  Li2  1  0.00020190  0.00020190  -0.00000000  1
+  Li  Li3  1  0.74979810  0.24979810  0.50000000  1

dft/475/comp/agm003200982.cif

@@ -0,0 +1,32 @@
+# generated using pymatgen
+data_Li2Hg
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   6.58595641
+_cell_length_b   6.58595640
+_cell_length_c   4.29200558
+_cell_angle_alpha   90.00000000
+_cell_angle_beta   90.00000000
+_cell_angle_gamma   145.28944883
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Li2Hg
+_chemical_formula_sum   'Li4 Hg2'
+_cell_volume   106.00809303
+_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
+  Hg  Hg0  1  0.09462489  0.90537511  0.25000000  1
+  Hg  Hg1  1  0.90537511  0.09462489  0.75000000  1
+  Li  Li2  1  0.42396136  0.57603864  0.25000000  1
+  Li  Li3  1  0.57603864  0.42396136  0.75000000  1
+  Li  Li4  1  0.75422215  0.24577785  0.25000000  1
+  Li  Li5  1  0.24577785  0.75422215  0.75000000  1

dft/475/comp/agm009744993.cif

@@ -0,0 +1,34 @@
+# generated using pymatgen
+data_Li3Zn3Pd2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   7.47500248
+_cell_length_b   7.47500248
+_cell_length_c   7.47500248
+_cell_angle_alpha   33.57927997
+_cell_angle_beta   33.57927997
+_cell_angle_gamma   33.57928000
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Li3Zn3Pd2
+_chemical_formula_sum   'Li3 Zn3 Pd2'
+_cell_volume   113.81113041
+_cell_formula_units_Z   1
+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
+  Li  Li0  1  0.24953151  0.24953151  0.24953151  1
+  Li  Li1  1  0.75053302  0.75053302  0.75053302  1
+  Li  Li2  1  0.62429622  0.62429622  0.62429622  1
+  Zn  Zn3  1  0.12616631  0.12616631  0.12616631  1
+  Zn  Zn4  1  0.87653723  0.87653723  0.87653723  1
+  Zn  Zn5  1  0.37279616  0.37279616  0.37279616  1
+  Pd  Pd6  1  0.00198720  0.00198720  0.00198720  1
+  Pd  Pd7  1  0.49814702  0.49814702  0.49814702  1

dft/475/competitors.json

@@ -0,0 +1,24 @@
+{
+ "formula": "Li4Zn2HgPd",
+ "nsites": 8,
+ "decomposition": [
+  {
+   "id": "agm003173037",
+   "formula": "LiZn",
+   "frac": 0.125,
+   "nsites": 4
+  },
+  {
+   "id": "agm003200982",
+   "formula": "Li2Hg",
+   "frac": 0.375,
+   "nsites": 6
+  },
+  {
+   "id": "agm009744993",
+   "formula": "Li3Zn3Pd2",
+   "frac": 0.5,
+   "nsites": 8
+  }
+ ]
+}

dft/475/job.json

@@ -0,0 +1,6 @@
+{
+ "name": "Zincolithite",
+ "formula": "Li4Zn2HgPd",
+ "e_hull": 0.017334592188607445,
+ "queued": 1794559884.278883
+}

dft/475/novelty.json

@@ -0,0 +1,17 @@
+{
+ "formula": "Li4Zn2HgPd",
+ "checked_at": "2026-11-13 08:48:43",
+ "databases": {},
+ "literature": [],
+ "errors": [],
+ "unavailable": [
+  "cmr/cmr: 404 Client Error: Not Found for url: https://www.optimade.org/v1/structures?filter=elements+HAS+ALL+",
+  "mpdd/mpdd: HTTPConnectionPool(host='mpddoptimade.phaseslab.org', port=80): Read timed out. (read timeout=25)",
+  "matterverse/matterverse: HTTPSConnectionPool(host='optimade.matterverse.ai', port=443): Read timed out. (read timeout=25)",
+  "mpod/mpod: HTTPConnectionPool(host='mpod_optimade.cimav.edu.mx', port=80): Max retries exceeded with url: /v1/s",
+  "aflow/aflow: too many pages"
+ ],
+ "spellings_searched": 24,
+ "sources_checked": 32,
+ "verdict": "clean"
+}

dft/5426/runs/agm003194531/failed.json

@@ -0,0 +1 @@
+{"at": 1794568565.7321918, "stage": "relax"}

dft/5426/runs/agm003194531/relax.in

@@ -0,0 +1,56 @@
+&CONTROL
+   calculation      = 'vc-relax'
+   nstep            = 150
+   tstress          = .true.
+   tprnfor          = .true.
+   outdir           = '/opt/dft/jobs/5426/runs/agm003194531/tmp'
+   prefix           = 'relax'
+   etot_conv_thr    = 1e-05
+   forc_conv_thr    = 0.001
+   disk_io          = 'low'
+   pseudo_dir       = '/opt/dft/sssp'
+/
+&SYSTEM
+   ecutwfc          = 50.0
+   ecutrho          = 400.0
+   occupations      = 'smearing'
+   degauss          = 0.01
+   smearing         = 'mv'
+   ntyp             = 3
+   nat              = 5
+   ibrav            = 0
+/
+&ELECTRONS
+   electron_maxstep = 200
+   conv_thr         = 1e-07
+   mixing_beta      = 0.3
+/
+&IONS
+/
+&CELL
+   press_conv_thr   = 0.5
+/
+&FCP
+/
+&RISM
+/
+ATOMIC_SPECIES
+Cs 132.90545196 Cs_pbe_v1.uspp.F.UPF
+Hg 200.592 Hg_ONCV_PBE-1.0.oncvpsp.upf
+O 15.999 O.pbe-n-kjpaw_psl.0.1.UPF
+
+K_POINTS automatic
+4 4 5  0 0 0
+
+CELL_PARAMETERS angstrom
+7.98447061000000 0.00000000000000 0.00000000000000
+5.40834896261037 5.87380049549656 0.00000000000000
+-6.69641290655831 -2.93690161428984 3.20693529944320
+
+ATOMIC_POSITIONS angstrom
+Cs 8.8918123330 3.8997562391 0.0000000000  
+Cs 4.5010072396 1.9740442564 0.0000000000  
+Hg 0.0000000000 0.0000000000 0.0000000000  
+O 11.5575810156 5.0689046267 0.0000000000  
+O 1.8352385570 0.8048958688 0.0000000000  
+

dft/5426/runs/agm003194531/relax.out.gz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:42ca08f2ecbb715dab591bcbf080c07b3849635eddb2af7df1f83f05e4fe9bb5
+size 1199

dft/5426/runs/agm003263607/energy.json

@@ -0,0 +1,8 @@
+{
+ "energy_eV": -19141.025411934545,
+ "natoms": 8,
+ "e_per_atom": -2392.628176491818,
+ "vol_per_atom": 18.505910937666947,
+ "vol_change_pct": 1.778114479856363,
+ "hours": 0.51
+}

dft/5426/runs/agm003263607/relax.in

@@ -0,0 +1,58 @@
+&CONTROL
+   calculation      = 'vc-relax'
+   nstep            = 150
+   tstress          = .true.
+   tprnfor          = .true.
+   outdir           = '/opt/dft/jobs/5426/runs/agm003263607/tmp'
+   prefix           = 'relax'
+   etot_conv_thr    = 1e-05
+   forc_conv_thr    = 0.001
+   disk_io          = 'low'
+   pseudo_dir       = '/opt/dft/sssp'
+/
+&SYSTEM
+   ecutwfc          = 50.0
+   ecutrho          = 400.0
+   occupations      = 'smearing'
+   degauss          = 0.01
+   smearing         = 'mv'
+   ntyp             = 2
+   nat              = 8
+   ibrav            = 0
+/
+&ELECTRONS
+   electron_maxstep = 200
+   conv_thr         = 1e-07
+   mixing_beta      = 0.3
+/
+&IONS
+/
+&CELL
+   press_conv_thr   = 0.5
+/
+&FCP
+/
+&RISM
+/
+ATOMIC_SPECIES
+Hg 200.592 Hg_ONCV_PBE-1.0.oncvpsp.upf
+O 15.999 O.pbe-n-kjpaw_psl.0.1.UPF
+
+K_POINTS automatic
+5 3 3  0 0 0
+
+CELL_PARAMETERS angstrom
+3.73200580000000 0.00000000000000 0.00000000000000
+0.00000000000000 5.77964919000000 0.00000000000000
+0.00000000000000 0.00000000000000 6.74376247000000
+
+ATOMIC_POSITIONS angstrom
+Hg 2.7723373026 4.3347368925 4.1502398927  
+Hg 0.9063344026 1.4449122975 5.9654038123  
+Hg 0.9596684974 1.4449122975 2.5935225773  
+Hg 2.8256713974 4.3347368925 0.7783586577  
+O 0.2593062194 4.3347368925 5.8155588938  
+O 2.1253091194 1.4449122975 4.3000848112  
+O 3.4726995806 1.4449122975 0.9282035762  
+O 1.6066966806 4.3347368925 2.4436776588  
+

dft/5426/runs/agm003263607/relax.out.gz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:fc74dedd4835ac303a4e44013058b51b78538c626ac5c713727bd8f0c5a11a69
+size 40545

dft/5426/runs/agm003263607/relaxed.cif

@@ -0,0 +1,33 @@
+data_image0
+_chemical_formula_structural       Hg4O4
+_chemical_formula_sum              "Hg4 O4"
+_cell_length_a       3.748740176
+_cell_length_b       5.910609275
+_cell_length_c       6.681638143
+_cell_angle_alpha    90.0
+_cell_angle_beta     90.0
+_cell_angle_gamma    90.0
+
+_space_group_name_H-M_alt    "P 1"
+_space_group_IT_number       1
+
+loop_
+  _space_group_symop_operation_xyz
+  '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
+  Hg  Hg1       1.0  0.7449954624969451  0.7500000000253781  0.61479433252511  1.0000
+  Hg  Hg2       1.0  0.24499546252362087  0.25000000000845934  0.8852056674000582  1.0000
+  Hg  Hg3       1.0  0.2550045374230278  0.25000000000845934  0.3852056674299909  1.0000
+  Hg  Hg4       1.0  0.7550045373963522  0.7500000000253781  0.11479433255504272  1.0000
+  O   O1        1.0  0.05919820904653701  0.7500000000253781  0.8626771106781261  1.0000
+  O   O2        1.0  0.5591982090198614  0.25000000000845934  0.6373228892620083  1.0000
+  O   O3        1.0  0.9408017909001116  0.25000000000845934  0.13732288927697472  1.0000
+  O   O4        1.0  0.44080179092678734  0.7500000000253781  0.3626771106930925  1.0000

dft/5426/runs/agm003263607/scf.in

@@ -0,0 +1,55 @@
+&CONTROL
+   calculation      = 'scf'
+   tstress          = .true.
+   tprnfor          = .true.
+   outdir           = '/opt/dft/jobs/5426/runs/agm003263607/tmp'
+   prefix           = 'scf'
+   disk_io          = 'low'
+   pseudo_dir       = '/opt/dft/sssp'
+/
+&SYSTEM
+   ecutwfc          = 50.0
+   ecutrho          = 400.0
+   occupations      = 'smearing'
+   degauss          = 0.01
+   smearing         = 'mv'
+   ntyp             = 2
+   nat              = 8
+   ibrav            = 0
+/
+&ELECTRONS
+   electron_maxstep = 200
+   conv_thr         = 1e-08
+   mixing_beta      = 0.3
+/
+&IONS
+/
+&CELL
+   press_conv_thr   = 0.5
+/
+&FCP
+/
+&RISM
+/
+ATOMIC_SPECIES
+Hg 200.592 Hg_ONCV_PBE-1.0.oncvpsp.upf
+O 15.999 O.pbe-n-kjpaw_psl.0.1.UPF
+
+K_POINTS automatic
+7 5 4  0 0 0
+
+CELL_PARAMETERS angstrom
+3.74874017600000 0.00000000000000 0.00000000000000
+0.00000000000000 5.91060927500000 0.00000000000000
+0.00000000000000 0.00000000000000 6.68163814300000
+
+ATOMIC_POSITIONS angstrom
+Hg 2.7927944212 4.4329569564 4.1078332623  
+Hg 0.9184243333 1.4776523188 5.9146239517  
+Hg 0.9559457545 1.4776523188 2.5738048804  
+Hg 2.8303158424 4.4329569564 0.7670141910  
+O 0.2219187046 4.4329569564 5.7640962878  
+O 2.0962887925 1.4776523188 4.2583609263  
+O 3.5268214712 1.4776523188 0.9175418549  
+O 1.6524513833 4.4329569564 2.4232772164  
+

dft/5426/runs/agm003263607/scf.out.gz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:d2b7a36ba923f7bca896ed1ea175f2fe9b562f706c65fba1c51d666c79ae123e
+size 11210

dft/5426/runs/candidate/relax.in

@@ -0,0 +1,69 @@
+&CONTROL
+   calculation      = 'vc-relax'
+   nstep            = 150
+   tstress          = .true.
+   tprnfor          = .true.
+   outdir           = '/opt/dft/jobs/5426/runs/candidate/tmp'
+   prefix           = 'relax'
+   etot_conv_thr    = 1e-05
+   forc_conv_thr    = 0.001
+   disk_io          = 'low'
+   pseudo_dir       = '/opt/dft/sssp'
+/
+&SYSTEM
+   ecutwfc          = 50.0
+   ecutrho          = 400.0
+   occupations      = 'smearing'
+   degauss          = 0.01
+   smearing         = 'mv'
+   ntyp             = 3
+   nat              = 18
+   ibrav            = 0
+/
+&ELECTRONS
+   electron_maxstep = 200
+   conv_thr         = 1e-07
+   mixing_beta      = 0.3
+/
+&IONS
+/
+&CELL
+   press_conv_thr   = 0.5
+/
+&FCP
+/
+&RISM
+/
+ATOMIC_SPECIES
+Cs 132.90545196 Cs_pbe_v1.uspp.F.UPF
+Hg 200.592 Hg_ONCV_PBE-1.0.oncvpsp.upf
+O 15.999 O.pbe-n-kjpaw_psl.0.1.UPF
+
+K_POINTS automatic
+4 3 1  0 0 0
+
+CELL_PARAMETERS angstrom
+4.65535208000000 0.00000000000000 0.00000000000000
+0.00000000000000 6.82054596000000 0.00000000000000
+0.00000000000000 0.00000000000000 17.14852101000000
+
+ATOMIC_POSITIONS angstrom
+Cs 2.3276760400 0.0000000000 3.0433389349  
+Cs 0.0000000000 3.4102729800 11.6175994399  
+Cs 0.0000000000 3.4102729800 5.5309215701  
+Cs 2.3276760400 0.0000000000 14.1051820751  
+Hg 2.3276760400 0.0000000000 6.8997309218  
+Hg 0.0000000000 3.4102729800 15.4739914268  
+Hg 0.0000000000 3.4102729800 1.6745295832  
+Hg 2.3276760400 0.0000000000 10.2487900882  
+Hg 2.3276760400 3.4102729800 8.5742605050  
+Hg 0.0000000000 0.0000000000 0.0000000000  
+O 2.3276760400 1.9954314077 10.3801505029  
+O 2.3276760400 4.8251145523 10.3801505029  
+O 0.0000000000 1.4148415723 1.8058899979  
+O 0.0000000000 5.4057043877 1.8058899979  
+O 0.0000000000 5.4057043877 15.3426310121  
+O 0.0000000000 1.4148415723 15.3426310121  
+O 2.3276760400 4.8251145523 6.7683705071  
+O 2.3276760400 1.9954314077 6.7683705071  
+

dft/5426/runs/candidate/relax.out.gz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:82df81a6bad380273f47047432aa04f12cdae3b9b7252406ddf6bb4a91413324
+size 50610

dft_results.csv

@@ -1,5 +1,6 @@
 lab_id,formula,dft_status,e_hull_dft_eV_atom,decomposes_to,pbe_gap_eV,metal,phonon_stable,prior_reports,finished,note
-42,LaNd2(GeRh)4,pass,0.0173,"{""Nd3(GeRh)4"": 0.6667, ""La3(GeRh)4"": 0.3333}",,,,,2026-11-08T20:44:53Z,
+42,LaNd2(GeRh)4,pass,0.0173,"{""Nd3(GeRh)4"": 0.6667, ""La3(GeRh)4"": 0.3333}",0.0,True,,,2026-11-08T20:44:53Z,
+475,Li4Zn2HgPd,queued,,,,,,,,
 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"
 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"
 1501,Mg3Ni3GeP2,fail,0.1004,"{""Mg3P2"": 0.2941, ""Mg4Ni7Ge6"": 0.2222, ""NiGe"": 0.0654, ""MgNi2P"": 0.4183}",,,,nmd/nmd:Lc9GSCRqe_yM8PONaKlLa_uY1StJ|g4CugaivJ-hBTV0BLZL18DsBSTCj,2026-10-29T07:29:09Z,
@@ -8,6 +9,7 @@ lab_id,formula,dft_status,e_hull_dft_eV_atom,decomposes_to,pbe_gap_eV,metal,phon
 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"
 2571,BaCdGePd2,pass,0.003,"{""BaGePd"": 0.6, ""CdPd"": 0.4}",0.0,True,True,,2026-11-01T22:38:42Z,
 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"
-3897,Li2Sc2CuSn2Rh,queued,,,,,,,,
+3897,Li2Sc2CuSn2Rh,pass,-0.0129,"{""LiScSnRh"": 0.3, ""ScCuSn"": 0.375, ""Li7Sn2"": 0.225, ""ScRh"": 0.1}",0.051,False,,,2026-11-13T08:41:36Z,
+3914,Cs3RbAs4,queued,,,,,,,,
 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"
 5426,Cs2Hg3O4,queued,,,,,,,,

stats.json

@@ -1,31 +1,31 @@
 {
- "built": "2026-11-12",
- "structures": 5873,
- "catalogued": 906,
+ "built": "2026-11-13",
+ "structures": 5907,
+ "catalogued": 914,
  "ml_verdicts": {
-  "borderline": 780,
-  "falls apart": 185,
-  "plausible": 1310,
-  "rock solid": 1477,
-  "unstable": 2121
+  "borderline": 783,
+  "falls apart": 186,
+  "plausible": 1315,
+  "rock solid": 1489,
+  "unstable": 2134
  },
  "novelty": {
-  "skipped": 3086,
-  "known": 978,
-  "new composition": 906,
-  "known composition": 898,
+  "skipped": 3103,
+  "known": 980,
+  "new composition": 914,
+  "known composition": 905,
   "rediscovered": 5
  },
- "ml_hull_done": 670,
+ "ml_hull_done": 674,
  "ml_hull_at_or_below_0": 1,
- "dft_jobs": 12,
- "dft_pass": 3,
+ "dft_jobs": 14,
+ "dft_pass": 4,
  "dft_fail": 2,
  "by_prompt_mode": {
   "surprise (before 11-01)": {
    "structures": 1681,
    "new": 101,
-   "dft_pass": 3,
+   "dft_pass": 4,
    "known_skipped": 0,
    "hull_checked": 71,
    "median_e_hull": 0.115,
@@ -50,34 +50,34 @@
    "within_0_05": 1
   },
   "surprise": {
-   "structures": 65,
-   "new": 10,
+   "structures": 69,
+   "new": 12,
    "dft_pass": 0,
-   "known_skipped": 165,
-   "hull_checked": 6,
-   "median_e_hull": 0.137,
+   "known_skipped": 185,
+   "hull_checked": 7,
+   "median_e_hull": 0.062,
    "within_0_05": 1
   },
   "random": {
-   "structures": 87,
-   "new": 24,
+   "structures": 90,
+   "new": 25,
    "dft_pass": 0,
-   "known_skipped": 113,
-   "hull_checked": 17,
-   "median_e_hull": 0.289,
+   "known_skipped": 123,
+   "hull_checked": 18,
+   "median_e_hull": 0.318,
    "within_0_05": 2
   },
   "substitution": {
-   "structures": 289,
-   "new": 75,
+   "structures": 312,
+   "new": 80,
    "dft_pass": 0,
-   "known_skipped": 220,
-   "hull_checked": 68,
+   "known_skipped": 249,
+   "hull_checked": 70,
    "median_e_hull": 0.216,
    "within_0_05": 2
   },
   "control": {
-   "structures": 28,
+   "structures": 32,
    "new": 0,
    "dft_pass": 0,
    "known_skipped": 0,

structures.csv

@@ -473,7 +473,7 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca
 472,2026-09-23T05:34:52Z,autopilot,ZrB2Pd3,P6/mmm,6,rock solid,-0.5773,new composition,True,done,0.2989,,
 473,2026-09-23T05:35:21Z,autopilot,LiMg2Al,Cmcm,16,borderline,-0.0621,skipped,False,,,,
 474,2026-09-23T05:36:05Z,autopilot,La3O5,P6_3/mcm,16,rock solid,-3.2665,new composition,True,done,0.1437,,
-475,2026-09-23T05:36:34Z,autopilot,Li4Zn2HgPd,P-4m2,8,plausible,-0.3565,new composition,True,done,0.0173,,
+475,2026-09-23T05:36:34Z,autopilot,Li4Zn2HgPd,P-4m2,8,plausible,-0.3565,new composition,True,done,0.0173,queued,
 476,2026-09-23T05:37:35Z,autopilot,Ti3AgB,Pm-3m,5,unstable,1.6475,skipped,False,,,,
 477,2026-09-23T05:38:03Z,autopilot,Zr3As2,P-3m1,5,rock solid,-0.7034,known composition,False,,,,
 478,2026-09-23T05:38:47Z,autopilot,CoW3O4,Cmmm,16,unstable,1.7481,skipped,False,,,,
@@ -2297,7 +2297,7 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca
 2296,2026-09-30T14:12:59Z,autopilot,InGa3O5,P6/mmm,9,falls apart,-1.2229,skipped,False,,,,
 2297,2026-09-30T14:23:13Z,autopilot,Ba(LiSn)2,P2_1/m,10,plausible,-0.4599,known composition,False,,,,
 2298,2026-09-30T14:33:27Z,autopilot,Ba2AlPdBr,Imm2,10,unstable,0.5588,skipped,False,,,,
-2299,2026-09-30T14:43:40Z,autopilot,Ba2LiMg4Pb3,P-4m2,10,plausible,-0.3259,new composition,True,running,,,
+2299,2026-09-30T14:43:40Z,autopilot,Ba2LiMg4Pb3,P-4m2,10,plausible,-0.3259,new composition,True,pending,,,
 2300,2026-09-30T14:53:48Z,autopilot,Mn3NbB3,Pm-3m,7,plausible,-0.4419,new composition,True,done,0.5278,,
 2301,2026-09-30T15:04:35Z,autopilot,Nb2V3Se5,P-1,20,rock solid,-0.6229,new composition,True,done,0.1908,,
 2302,2026-09-30T15:14:42Z,autopilot,Mo3C4,P6/mmm,7,unstable,0.7646,skipped,False,,,,
@@ -3895,7 +3895,7 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca
 3894,2026-10-16T17:41:40Z,autopilot,K4Ac3BiO8,R-3m,48,rock solid,-2.3958,known,False,,,,
 3895,2026-10-16T17:52:00Z,autopilot,Al2Co2O,P4/mmm,5,unstable,0.4055,skipped,False,,,,
 3896,2026-10-16T18:03:22Z,autopilot,Rb2B4Pt3,P-1,18,rock solid,-0.5675,new composition,True,done,0.069,fail,0.2063
-3897,2026-10-16T18:13:35Z,autopilot,Li2Sc2CuSn2Rh,P-4m2,8,rock solid,-0.6201,new composition,True,done,0.0117,queued,
+3897,2026-10-16T18:13:35Z,autopilot,Li2Sc2CuSn2Rh,P-4m2,8,rock solid,-0.6201,new composition,True,done,0.0117,pass,-0.0129
 3898,2026-10-16T18:23:47Z,autopilot,Zr2BiN,P3m1,4,rock solid,-0.8846,known composition,False,,,,
 3899,2026-10-16T18:54:56Z,autopilot,Mn3(AlSi2)2,P2_1/c,18,plausible,-0.2467,new composition,True,pending,,,
 3900,2026-10-16T19:05:04Z,autopilot,LaPmZnRh,F-43m,16,plausible,-0.4974,known,False,,,,
@@ -3912,7 +3912,7 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca
 3911,2026-10-16T21:09:54Z,autopilot,Al2CrAs4,Cm,14,unstable,0.193,skipped,False,,,,
 3912,2026-10-16T21:20:05Z,autopilot,PmMg4Cd,F-43m,24,borderline,-0.0016,skipped,False,,,,
 3913,2026-10-16T21:30:29Z,autopilot,Mg3(CuPt)2,Cmmm,14,plausible,-0.4942,known composition,False,,,,
-3914,2026-10-16T21:40:49Z,autopilot,Cs3RbAs4,Pm,8,plausible,-0.4058,new composition,True,done,0.0082,,
+3914,2026-10-16T21:40:49Z,autopilot,Cs3RbAs4,Pm,8,plausible,-0.4058,new composition,True,done,0.0082,queued,
 3915,2026-10-16T21:51:03Z,autopilot,NaLi6Tl5,Immm,24,plausible,-0.2161,known,False,,,,
 3916,2026-10-16T22:01:27Z,autopilot,Hf2TaBr,Cm,4,unstable,1.9631,skipped,False,,,,
 3917,2026-10-16T22:11:41Z,autopilot,CsHfV,P3m1,3,unstable,1.0592,skipped,False,,,,
@@ -5872,3 +5872,37 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca
 5871,2026-11-11T13:34:50Z,autopilot,Na2Li3I5,C2/m,20,rock solid,-1.3751,new composition,True,done,0.0473,,
 5872,2026-11-12T06:55:58Z,autopilot,Ce(Se2F3)2,P-1,11,rock solid,-2.3791,new composition,True,done,0.1069,,
 5873,2026-11-12T13:10:08Z,autopilot,Ta7Rh6,P31m,13,unstable,0.8528,skipped,False,,,,
+5874,2026-11-12T16:57:50Z,autopilot,Ti2Tl5,I4/mmm,14,unstable,0.1141,skipped,False,,,,
+5875,2026-11-12T17:11:26Z,autopilot,Be2IrRh,P4mm,4,plausible,-0.4292,known,False,,,,
+5876,2026-11-12T17:42:40Z,autopilot,Y2AlGaIr4,P-3m1,8,rock solid,-0.6292,new composition,True,running,,,
+5877,2026-11-12T18:08:58Z,autopilot,Rb(RuN)2,P4/mmm,5,unstable,0.3605,skipped,False,,,,
+5878,2026-11-12T18:39:05Z,autopilot,BeAl19,P6/mmm,20,unstable,0.2236,skipped,False,,,,
+5879,2026-11-12T18:57:54Z,autopilot,RbS6Br,P-1,8,unstable,0.1891,skipped,False,,,,
+5880,2026-11-12T19:14:11Z,autopilot,V(MoS3)2,P-3m1,9,rock solid,-0.5358,known composition,False,,,,
+5881,2026-11-12T20:43:51Z,autopilot,InSeBr,Pca2_1,12,unstable,1.7602,skipped,False,,,,
+5882,2026-11-12T20:59:19Z,autopilot,Ti2AgSe4,R-3m,21,rock solid,-0.9904,known composition,False,,,,
+5883,2026-11-12T21:29:37Z,autopilot,Be2Ga5,I4/mmm,14,unstable,0.1391,skipped,False,,,,
+5884,2026-11-12T22:10:57Z,autopilot,Y2N3,Pmm2,5,rock solid,-0.5407,new composition,True,done,0.8812,,
+5885,2026-11-12T22:24:24Z,autopilot,Nb3CoTe5,P6/mmm,9,unstable,0.1085,skipped,False,,,,
+5886,2026-11-12T23:29:18Z,autopilot,Nb11Sn,P4/mmm,12,unstable,0.7185,skipped,False,,,,
+5887,2026-11-12T23:45:43Z,autopilot,Ca3Co3C4,P-43m,10,unstable,0.8289,skipped,False,,,,
+5888,2026-11-13T00:30:35Z,autopilot,Y3(NiC)4,Immm,11,borderline,-0.0953,skipped,False,,,,
+5889,2026-11-13T00:47:35Z,autopilot,CsH4Cl,C2/m,12,plausible,-0.1326,known composition,False,,,,
+5890,2026-11-13T01:01:44Z,autopilot,Nb7Al,P4/mmm,8,borderline,-0.0631,skipped,False,,,,
+5891,2026-11-13T01:35:32Z,autopilot,Ta3Tl2(NiS4)2,P-1,15,rock solid,-0.7502,known composition,False,,,,
+5892,2026-11-13T02:02:24Z,autopilot,Be4In3,P6/mmm,7,unstable,0.8102,skipped,False,,,,
+5893,2026-11-13T02:24:56Z,autopilot,CsN4Cl,P4/mmm,6,falls apart,-0.3987,skipped,False,,,,
+5894,2026-11-13T02:38:14Z,autopilot,Nb7Ge,P6mm,8,unstable,1.6692,skipped,False,,,,
+5895,2026-11-13T02:53:09Z,autopilot,CsMgTl2Br5,I4/mcm,36,unstable,2.7211,skipped,False,,,,
+5896,2026-11-13T03:34:43Z,autopilot,CsAl7,Immm,16,unstable,0.1453,skipped,False,,,,
+5897,2026-11-13T03:49:28Z,autopilot,Zr2NiC2,I4/mmm,10,rock solid,-0.6677,new composition,True,done,0.0548,,
+5898,2026-11-13T04:05:39Z,autopilot,ReBiS4,P2_1/m,12,rock solid,-0.5859,new composition,True,pending,,,
+5899,2026-11-13T04:32:22Z,autopilot,CaScGe2Pt5,P4/mmm,9,rock solid,-0.6912,known,False,,,,
+5900,2026-11-13T04:51:14Z,autopilot,LiMnCoS3,P2_1/m,12,rock solid,-1.0067,new composition,True,done,0.0623,,
+5901,2026-11-13T05:10:13Z,autopilot,Sc3SiCl5,C2/m,18,rock solid,-1.2551,new composition,True,done,0.6374,,
+5902,2026-11-13T05:24:55Z,autopilot,Y4FeBi2,P-4m2,7,plausible,-0.3088,new composition,True,pending,,,
+5903,2026-11-13T05:53:11Z,autopilot,Li7Ca4Hg,C2/m,24,borderline,-0.0457,skipped,False,,,,
+5904,2026-11-13T06:09:31Z,autopilot,FeSbS4,P2/m,6,rock solid,-0.6369,known composition,False,,,,
+5905,2026-11-13T06:24:50Z,autopilot,Sc2Ge2B,P4/mmm,5,plausible,-0.258,new composition,True,pending,,,
+5906,2026-11-13T13:08:51Z,autopilot,Ni(HS)2,P-3m1,5,plausible,-0.3522,known composition,False,,,,
+5907,2026-11-13T13:26:12Z,autopilot,Sr(H4S)2,P-1,11,rock solid,-0.5303,known composition,False,,,,

structures.jsonl.gz

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:f141a129aa0ca32791a52ff1b0feaf043aac2dd1e8389c403a53221c6dd232cf
-size 1432604
+oid sha256:b30cb5a0d261b02f037cccca2927445b3e89b97e6e4a18094abd57297dbb5e82
+size 1443031