data: 5815 structures, 10 DFT jobs (part 2)

dft/42/candidate.cif

@@ -0,0 +1,48 @@
+# generated using pymatgen
+data_LaNd2(GeRh)4
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   4.16392126
+_cell_length_b   4.29829488
+_cell_length_c   25.03009083
+_cell_angle_alpha   90.00000000
+_cell_angle_beta   90.00000000
+_cell_angle_gamma   90.00000000
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   LaNd2(GeRh)4
+_chemical_formula_sum   'La2 Nd4 Ge8 Rh8'
+_cell_volume   447.98259431
+_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
+  La  La0  1  0.50000000  0.50000000  0.50000000  1.0
+  La  La1  1  0.00000000  0.00000000  0.00000000  1.0
+  Nd  Nd2  1  0.50000000  0.00000000  0.35469611  1.0
+  Nd  Nd3  1  0.00000000  0.50000000  0.85469611  1.0
+  Nd  Nd4  1  0.00000000  0.50000000  0.14530389  1.0
+  Nd  Nd5  1  0.50000000  0.00000000  0.64530389  1.0
+  Ge  Ge6  1  0.50000000  0.50000000  0.05043983  1.0
+  Ge  Ge7  1  0.00000000  0.00000000  0.55043983  1.0
+  Ge  Ge8  1  0.00000000  0.00000000  0.44956017  1.0
+  Ge  Ge9  1  0.50000000  0.50000000  0.94956017  1.0
+  Ge  Ge10  1  0.50000000  0.00000000  0.19702812  1.0
+  Ge  Ge11  1  0.00000000  0.50000000  0.69702812  1.0
+  Ge  Ge12  1  0.00000000  0.50000000  0.30297188  1.0
+  Ge  Ge13  1  0.50000000  0.00000000  0.80297188  1.0
+  Rh  Rh14  1  0.50000000  0.50000000  0.24979371  1.0
+  Rh  Rh15  1  0.00000000  0.00000000  0.74979371  1.0
+  Rh  Rh16  1  0.00000000  0.00000000  0.25020629  1.0
+  Rh  Rh17  1  0.50000000  0.50000000  0.75020629  1.0
+  Rh  Rh18  1  0.50000000  0.00000000  0.09907537  1.0
+  Rh  Rh19  1  0.00000000  0.50000000  0.59907537  1.0
+  Rh  Rh20  1  0.00000000  0.50000000  0.40092463  1.0
+  Rh  Rh21  1  0.50000000  0.00000000  0.90092463  1.0

dft/42/comp/agm002152330.cif

@@ -0,0 +1,37 @@
+# generated using pymatgen
+data_Nd3(GeRh)4
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   4.11663413
+_cell_length_b   4.23980171
+_cell_length_c   13.02074405
+_cell_angle_alpha   99.42682025
+_cell_angle_beta   99.15178728
+_cell_angle_gamma   90.00507566
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Nd3(GeRh)4
+_chemical_formula_sum   'Nd3 Ge4 Rh4'
+_cell_volume   221.25772383
+_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
+  Rh  Rh0  1  0.39972149  0.90079727  0.80176563  1
+  Rh  Rh1  1  0.25034266  0.25025643  0.50056120  1
+  Rh  Rh2  1  0.74963364  0.74972075  0.49943847  1
+  Rh  Rh3  1  0.60026679  0.09919354  0.19823474  1
+  Ge  Ge4  1  0.45225159  0.45097094  0.90138242  1
+  Ge  Ge5  1  0.54774304  0.54902001  0.09861756  1
+  Ge  Ge6  1  0.30346108  0.80337813  0.60615965  1
+  Ge  Ge7  1  0.69651484  0.19660035  0.39384019  1
+  Nd  Nd8  1  0.85584688  0.35533067  0.71012982  1
+  Nd  Nd9  1  0.14413468  0.64465002  0.28987015  1
+  Nd  Nd10  1  0.99999830  0.99999590  0.00000017  1

dft/42/comp/agm002214642.cif

@@ -0,0 +1,37 @@
+# generated using pymatgen
+data_La3(GeRh)4
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   4.18799886
+_cell_length_b   4.26770802
+_cell_length_c   13.12110664
+_cell_angle_alpha   99.42338689
+_cell_angle_beta   99.21919853
+_cell_angle_gamma   90.03040973
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   La3(GeRh)4
+_chemical_formula_sum   'La3 Ge4 Rh4'
+_cell_volume   228.27619552
+_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
+  Ge  Ge0  1  0.45201270  0.45103621  0.90170068  1
+  Ge  Ge1  1  0.54797682  0.54895072  0.09829922  1
+  Ge  Ge2  1  0.30186184  0.80219254  0.60339800  1
+  Ge  Ge3  1  0.69811852  0.19775622  0.39660138  1
+  Rh  Rh4  1  0.39894591  0.89944075  0.79968554  1
+  Rh  Rh5  1  0.25018800  0.25012348  0.50021001  1
+  Rh  Rh6  1  0.74979206  0.74982311  0.49978957  1
+  Rh  Rh7  1  0.60104167  0.10054488  0.20031431  1
+  La  La8  1  0.85615090  0.35573112  0.71101039  1
+  La  La9  1  0.14383198  0.64422463  0.28898967  1
+  La  La10  1  0.99999559  0.99999433  0.00000022  1

dft/42/competitors.json

@@ -0,0 +1,18 @@
+{
+ "formula": "LaNd2(GeRh)4",
+ "nsites": 22,
+ "decomposition": [
+  {
+   "id": "agm002152330",
+   "formula": "Nd3(GeRh)4",
+   "frac": 0.6667,
+   "nsites": 11
+  },
+  {
+   "id": "agm002214642",
+   "formula": "La3(GeRh)4",
+   "frac": 0.3333,
+   "nsites": 11
+  }
+ ]
+}

dft/42/job.json

@@ -0,0 +1,6 @@
+{
+ "name": "Germanorhodite",
+ "formula": "LaNd2(GeRh)4",
+ "e_hull": 0.001511962179201909,
+ "queued": 1794040111.8658729
+}

dft/42/novelty.json

@@ -0,0 +1,17 @@
+{
+ "formula": "LaNd2(GeRh)4",
+ "checked_at": "2026-11-07 08:27:31",
+ "databases": {},
+ "literature": [],
+ "errors": [],
+ "unavailable": [
+  "cmr/cmr: 404 Client Error: Not Found for url: https://www.optimade.org/v1/structures?filter=elements+HAS+ALL+",
+  "aflow/aflow: too many pages",
+  "mpod/mpod: HTTPConnectionPool(host='mpod_optimade.cimav.edu.mx', port=80): Max retries exceeded with url: /v1/s",
+  "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)"
+ ],
+ "spellings_searched": 24,
+ "sources_checked": 32,
+ "verdict": "clean"
+}

dft/42/runs/agm002152330/relax.in

@@ -0,0 +1,62 @@
+&CONTROL
+   calculation      = 'vc-relax'
+   nstep            = 150
+   tstress          = .true.
+   tprnfor          = .true.
+   outdir           = '/opt/dft/jobs/42/runs/agm002152330/tmp'
+   prefix           = 'relax'
+   etot_conv_thr    = 1e-05
+   forc_conv_thr    = 0.001
+   disk_io          = 'low'
+   pseudo_dir       = '/opt/dft/sssp'
+/
+&SYSTEM
+   ecutwfc          = 40.0
+   ecutrho          = 320.0
+   occupations      = 'smearing'
+   degauss          = 0.01
+   smearing         = 'mv'
+   ntyp             = 3
+   nat              = 11
+   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
+Rh 102.9055 Rh_ONCV_PBE-1.0.oncvpsp.upf
+Ge 72.63 ge_pbe_v1.4.uspp.F.UPF
+Nd 144.242 Nd.GGA-PBE-paw-v1.0.UPF
+
+K_POINTS automatic
+4 4 2  0 0 0
+
+CELL_PARAMETERS angstrom
+4.11663413000000 0.00000000000000 0.00000000000000
+-0.00037559122334 4.23980169336375 0.00000000000000
+-2.07095565539114 -2.13282197484215 12.67682881136463
+
+ATOMIC_POSITIONS angstrom
+Rh -0.0152522691 2.1091784364 10.1638456383  
+Rh -0.0061649038 -0.0065702914 6.3455286420  
+Rh 2.0513709149 2.1134539615 6.3312959860  
+Rh 2.0605061427 -0.0022384708 2.5129878634  
+Ge -0.0051380704 -0.0104608780 11.4266706319  
+Ge 2.0504188922 2.1174022690 1.2501579259  
+Ge -0.0063932580 2.1133333342 7.6841821154  
+Ge 2.0515973522 -0.0064445150 4.9926446677  
+Nd 2.0524276504 -0.0080489087 9.0021941620  
+Nd -0.0072006084 2.1149468207 3.6746342691  
+Nd 4.1162511900 4.2397839476 0.0000021551  
+

dft/42/runs/agm002152330/relax.out.gz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:3eedeab91d398326f16b44721a85b2947783b240173c9b68a9dc5122ec7c86da
+size 94408

dft_results.csv

@@ -1,4 +1,5 @@
 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,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,

stats.json

@@ -1,24 +1,24 @@
 {
- "built": "2026-11-06",
- "structures": 5756,
- "catalogued": 869,
+ "built": "2026-11-07",
+ "structures": 5815,
+ "catalogued": 887,
  "ml_verdicts": {
-  "borderline": 768,
-  "falls apart": 176,
-  "plausible": 1293,
-  "rock solid": 1433,
-  "unstable": 2086
+  "borderline": 775,
+  "falls apart": 181,
+  "plausible": 1302,
+  "rock solid": 1456,
+  "unstable": 2101
  },
  "novelty": {
-  "skipped": 3030,
+  "skipped": 3057,
   "known": 976,
-  "new composition": 869,
-  "known composition": 876,
+  "new composition": 887,
+  "known composition": 890,
   "rediscovered": 5
  },
- "ml_hull_done": 540,
+ "ml_hull_done": 560,
  "ml_hull_at_or_below_0": 0,
- "dft_jobs": 9,
+ "dft_jobs": 10,
  "dft_pass": 2,
  "dft_fail": 2,
  "by_prompt_mode": {
@@ -27,9 +27,9 @@
    "new": 101,
    "dft_pass": 2,
    "known_skipped": 0,
-   "hull_checked": 53,
-   "median_e_hull": 0.141,
-   "within_0_05": 6
+   "hull_checked": 56,
+   "median_e_hull": 0.131,
+   "within_0_05": 7
   },
   "human": {
    "structures": 10,
@@ -45,39 +45,39 @@
    "new": 696,
    "dft_pass": 0,
    "known_skipped": 0,
-   "hull_checked": 459,
-   "median_e_hull": 0.399,
+   "hull_checked": 463,
+   "median_e_hull": 0.4,
    "within_0_05": 0
   },
   "surprise": {
-   "structures": 59,
-   "new": 5,
+   "structures": 61,
+   "new": 7,
    "dft_pass": 0,
-   "known_skipped": 119,
-   "hull_checked": 0,
-   "median_e_hull": null,
+   "known_skipped": 138,
+   "hull_checked": 1,
+   "median_e_hull": 0.052,
    "within_0_05": 0
   },
   "random": {
-   "structures": 64,
-   "new": 15,
+   "structures": 75,
+   "new": 20,
    "dft_pass": 0,
-   "known_skipped": 60,
+   "known_skipped": 83,
    "hull_checked": 1,
    "median_e_hull": 0.762,
    "within_0_05": 0
   },
   "substitution": {
-   "structures": 207,
-   "new": 52,
+   "structures": 250,
+   "new": 63,
    "dft_pass": 0,
-   "known_skipped": 153,
-   "hull_checked": 27,
-   "median_e_hull": 0.216,
+   "known_skipped": 183,
+   "hull_checked": 39,
+   "median_e_hull": 0.199,
    "within_0_05": 0
   },
   "control": {
-   "structures": 22,
+   "structures": 25,
    "new": 0,
    "dft_pass": 0,
    "known_skipped": 0,

structures.csv

@@ -40,7 +40,7 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca
 39,2026-09-23T01:04:28Z,autopilot,RbP2,P6/mmm,3,plausible,-0.1852,known,False,,,,
 40,2026-09-23T01:05:03Z,autopilot,Be2BiWS3,P1,7,plausible,-0.3211,new composition,True,pending,,,
 41,2026-09-23T01:05:46Z,autopilot,Ba2Cr2S3,Pmm2,7,rock solid,-0.8632,new composition,True,done,0.7792,,
-42,2026-09-23T01:06:25Z,autopilot,LaNd2(GeRh)4,Immm,22,rock solid,-0.9269,new composition,True,pending,,,
+42,2026-09-23T01:06:25Z,autopilot,LaNd2(GeRh)4,Immm,22,rock solid,-0.9269,new composition,True,done,0.0015,queued,
 43,2026-09-23T01:06:56Z,autopilot,La5NdSm4,C2/m,20,borderline,-0.0037,skipped,False,,,,
 44,2026-09-23T01:07:22Z,autopilot,K2CuAs5,P4/mmm,8,borderline,0.039,skipped,False,,,,
 45,2026-09-23T01:07:55Z,autopilot,Ba3(Al2In)2,C2/m,18,plausible,-0.273,new composition,True,pending,,,
@@ -733,7 +733,7 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca
 732,2026-09-23T14:18:34Z,autopilot,Zr2MnO5,P4/mmm,8,rock solid,-1.7166,new composition,True,done,1.154,,
 733,2026-09-23T14:19:08Z,autopilot,Zr3I5,P6_3/mcm,16,plausible,-0.3897,new composition,True,done,0.6466,,
 734,2026-09-23T14:20:11Z,autopilot,B5W2,Immm,14,falls apart,-0.487,skipped,False,,,,
-735,2026-09-23T14:20:55Z,autopilot,Ta3Co3O5,P-62m,11,plausible,-0.3333,new composition,True,pending,,,
+735,2026-09-23T14:20:55Z,autopilot,Ta3Co3O5,P-62m,11,plausible,-0.3333,new composition,True,done,1.6863,,
 736,2026-09-23T14:21:22Z,autopilot,CrSb2,P4/mmm,3,unstable,0.3343,skipped,False,,,,
 737,2026-09-23T14:21:53Z,autopilot,Sr6AgPd5,Immm,24,rock solid,-0.5081,new composition,True,pending,,,
 738,2026-09-23T14:22:39Z,autopilot,Ta2(SnB)3,Cmmm,16,unstable,0.1812,skipped,False,,,,
@@ -4081,7 +4081,7 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca
 4080,2026-10-18T15:57:55Z,autopilot,YO2,P-3m1,3,rock solid,-2.5534,known composition,False,,,,
 4081,2026-10-18T16:08:15Z,autopilot,Cs2AgBr6O,I4/mmm,20,unstable,3.6929,skipped,False,,,,
 4082,2026-10-18T16:19:11Z,autopilot,Ni2Ge3O2,Pm,7,falls apart,-0.0071,skipped,False,,,,
-4083,2026-10-18T16:29:35Z,autopilot,KTl2(AuCl3)2,C2/m,22,rock solid,-0.8875,new composition,True,pending,,,
+4083,2026-10-18T16:29:35Z,autopilot,KTl2(AuCl3)2,C2/m,22,rock solid,-0.8875,new composition,True,done,0.0958,,
 4084,2026-10-18T16:39:52Z,autopilot,Y2BeZn3Pt4,P-4m2,10,rock solid,-0.7471,new composition,True,done,0.1178,,
 4085,2026-10-18T16:50:04Z,autopilot,TePb3,Pmm2,4,borderline,-0.0793,skipped,False,,,,
 4086,2026-10-18T17:00:17Z,autopilot,In3O,P4mm,4,plausible,-0.1527,known composition,False,,,,
@@ -4199,7 +4199,7 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca
 4198,2026-10-19T18:36:52Z,autopilot,Li2YCdN,P4/mmm,5,plausible,-0.4762,known,False,,,,
 4199,2026-10-19T18:47:07Z,autopilot,La2Y7Er2,C2/m,22,unstable,0.1552,skipped,False,,,,
 4200,2026-10-19T18:59:04Z,autopilot,KAg3N5,P6/mmm,9,falls apart,0.5277,skipped,False,,,,
-4201,2026-10-19T19:09:20Z,autopilot,Mg2S5,P6mm,7,plausible,-0.1495,new composition,True,pending,,,
+4201,2026-10-19T19:09:20Z,autopilot,Mg2S5,P6mm,7,plausible,-0.1495,new composition,True,done,1.1187,,
 4202,2026-10-19T19:19:45Z,autopilot,Ta2Cu3Se2,P-4m2,7,unstable,0.162,skipped,False,,,,
 4203,2026-10-19T19:29:57Z,autopilot,InSi2,P-3m1,3,unstable,0.2142,skipped,False,,,,
 4204,2026-10-19T19:40:12Z,autopilot,Ca2CdMo,I4/mmm,8,unstable,0.5314,skipped,False,,,,
@@ -5195,7 +5195,7 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca
 5194,2026-10-30T04:06:35Z,autopilot,K3Nb3O,Pm-3m,7,falls apart,2.2221,skipped,False,,,,
 5195,2026-10-30T04:16:43Z,autopilot,PbAu2,I4/mmm,6,borderline,-0.0016,skipped,False,,,,
 5196,2026-10-30T04:26:49Z,autopilot,LiMgB,P-6m2,3,unstable,0.3289,skipped,False,,,,
-5197,2026-10-30T04:37:14Z,autopilot,Rb2Y3N4,C2/m,18,rock solid,-0.8353,new composition,True,pending,,,
+5197,2026-10-30T04:37:14Z,autopilot,Rb2Y3N4,C2/m,18,rock solid,-0.8353,new composition,True,done,0.3685,,
 5198,2026-10-30T04:47:21Z,autopilot,La6MgIn,P4/mmm,8,plausible,-0.1736,known composition,False,,,,
 5199,2026-10-30T04:57:43Z,autopilot,Na2Zr3S4,C2/m,18,rock solid,-1.5706,new composition,True,done,0.1236,,
 5200,2026-10-30T05:08:06Z,autopilot,Cr2O3,P2/m,10,unstable,0.2039,skipped,False,,,,
@@ -5327,7 +5327,7 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca
 5326,2026-10-31T17:12:55Z,autopilot,MoF,C2/m,4,unstable,0.9812,skipped,False,,,,
 5327,2026-10-31T17:34:45Z,autopilot,In2Cu2Sb,P4/mbm,10,unstable,0.2079,skipped,False,,,,
 5328,2026-10-31T17:45:43Z,autopilot,Sr2Ac7Nd2,Imm2,22,unstable,0.1138,skipped,False,,,,
-5329,2026-10-31T17:57:03Z,autopilot,Ac2ZnPt5,I4mm,16,rock solid,-0.8058,new composition,True,pending,,,
+5329,2026-10-31T17:57:03Z,autopilot,Ac2ZnPt5,I4mm,16,rock solid,-0.8058,new composition,True,done,0.1306,,
 5330,2026-10-31T18:08:45Z,autopilot,Na3Ta2N,P-3m1,6,unstable,0.8676,skipped,False,,,,
 5331,2026-10-31T18:19:29Z,autopilot,Ba6Pt2BrCl3,C2/m,24,rock solid,-0.9273,known,False,,,,
 5332,2026-10-31T18:31:46Z,autopilot,MnNi2Br5,Cm,16,unstable,4.1504,skipped,False,,,,
@@ -5398,7 +5398,7 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca
 5397,2026-11-01T15:00:34Z,autopilot,LiLaO3,P4mm,5,rock solid,-1.8807,known,False,,,,
 5398,2026-11-01T15:14:21Z,autopilot,Ac12La3Tl,P4/mmm,16,borderline,-0.0253,skipped,False,,,,
 5399,2026-11-01T15:28:53Z,autopilot,Cr2Bi3Se2,C2/m,7,borderline,-0.0195,skipped,False,,,,
-5400,2026-11-01T15:41:34Z,autopilot,Ga3MoF4,I-42m,16,rock solid,-0.874,new composition,True,pending,,,
+5400,2026-11-01T15:41:34Z,autopilot,Ga3MoF4,I-42m,16,rock solid,-0.874,new composition,True,done,1.2015,,
 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,,,,
@@ -5424,7 +5424,7 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca
 5423,2026-11-01T21:32:26Z,autopilot,TbHo2Ni,R3m,12,plausible,-0.1114,known,False,,,,
 5424,2026-11-01T21:43:52Z,autopilot,HfNi2Ge3,Pmc2_1,12,plausible,-0.3498,new composition,True,pending,,,
 5425,2026-11-01T21:54:45Z,autopilot,Rb2BaTlCl,P4/mmm,5,plausible,-0.3886,new composition,True,pending,,,
-5426,2026-11-01T22:07:53Z,autopilot,Cs2Hg3O4,Immm,18,rock solid,-0.7975,new composition,True,pending,,,
+5426,2026-11-01T22:07:53Z,autopilot,Cs2Hg3O4,Immm,18,rock solid,-0.7975,new composition,True,running,,,
 5427,2026-11-01T22:20:24Z,autopilot,Na2TlAu,Pmma,8,plausible,-0.2127,known composition,False,,,,
 5428,2026-11-01T22:31:28Z,autopilot,Na2Cu2Ge,P4/mbm,10,unstable,0.0733,skipped,False,,,,
 5429,2026-11-01T22:42:48Z,autopilot,LiMg2Sc,R-3m,12,borderline,0.0167,skipped,False,,,,
@@ -5602,7 +5602,7 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca
 5601,2026-11-04T10:03:04Z,autopilot,Si3Ni3Bi2,P-3m1,8,borderline,-0.0655,skipped,False,,,,
 5602,2026-11-04T10:33:35Z,autopilot,Cd6Mo,P6/mmm,7,unstable,0.7465,skipped,False,,,,
 5603,2026-11-04T10:50:50Z,autopilot,Ce2TiSi2,P4/mbm,10,rock solid,-0.5624,new composition,True,pending,,,
-5604,2026-11-04T11:13:48Z,autopilot,Y3Ga8,Pm-3m,11,plausible,-0.2348,new composition,True,pending,,,
+5604,2026-11-04T11:13:48Z,autopilot,Y3Ga8,Pm-3m,11,plausible,-0.2348,new composition,True,done,0.3563,,
 5605,2026-11-04T11:23:55Z,autopilot,BaTaSb5,P4/mmm,7,borderline,-0.0586,skipped,False,,,,
 5606,2026-11-04T11:44:40Z,autopilot,V3Ru13,Pmm2,16,unstable,0.5726,skipped,False,,,,
 5607,2026-11-04T11:55:00Z,autopilot,Zr6Si5,P6/mmm,11,unstable,1.2228,skipped,False,,,,
@@ -5707,7 +5707,7 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca
 5706,2026-11-05T18:46:11Z,autopilot,Nb7Fe,P4/mmm,8,borderline,0.0053,skipped,False,,,,
 5707,2026-11-05T19:03:17Z,autopilot,Zr2Al3Ge4,C2/m,18,plausible,-0.291,new composition,True,pending,,,
 5708,2026-11-05T19:20:12Z,autopilot,Zr4TlO8,Pm-3m,13,rock solid,-2.3689,new composition,True,done,0.887,,
-5709,2026-11-05T19:48:15Z,autopilot,B3SbS6,P1,10,rock solid,-0.8977,new composition,True,pending,,,
+5709,2026-11-05T19:48:15Z,autopilot,B3SbS6,P1,10,rock solid,-0.8977,new composition,True,done,0.1528,,
 5710,2026-11-05T20:09:33Z,autopilot,FeNiN5,P1,7,falls apart,0.3869,skipped,False,,,,
 5711,2026-11-05T20:21:04Z,autopilot,Ba2Ta2As5,P4/mmm,9,rock solid,-0.5594,new composition,True,pending,,,
 5712,2026-11-05T20:52:15Z,autopilot,AlSBr7,Pc,18,unstable,5.137,skipped,False,,,,
@@ -5746,12 +5746,71 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca
 5745,2026-11-06T06:04:35Z,autopilot,Ta7Ti,P4/mmm,8,borderline,0.0267,skipped,False,,,,
 5746,2026-11-06T06:35:07Z,autopilot,Cs(RuO2)4,Pm-3m,13,unstable,0.0681,skipped,False,,,,
 5747,2026-11-06T06:55:25Z,autopilot,Ta2SiS2,P4/mmm,5,unstable,0.6588,skipped,False,,,,
-5748,2026-11-06T13:07:23Z,autopilot,La4Se3S4,Pm,11,rock solid,-2.1365,new composition,True,pending,,,
+5748,2026-11-06T13:07:23Z,autopilot,La4Se3S4,Pm,11,rock solid,-2.1365,new composition,True,done,0.1415,,
 5749,2026-11-06T13:24:48Z,autopilot,Rb(RhS2)4,P1,13,rock solid,-0.7331,known composition,False,,,,
 5750,2026-11-06T13:35:08Z,autopilot,Cs2Co3O4,P3m1,9,borderline,-0.0526,skipped,False,,,,
 5751,2026-11-06T13:46:08Z,autopilot,Os(SBr6)2,P-1,15,unstable,5.7333,skipped,False,,,,
 5752,2026-11-06T14:03:02Z,autopilot,Cs2ReSe4,I4/mmm,14,rock solid,-0.5308,known composition,False,,,,
-5753,2026-11-06T14:30:06Z,autopilot,GaCu3O4,P-43m,8,rock solid,-0.9646,new composition,True,pending,,,
+5753,2026-11-06T14:30:06Z,autopilot,GaCu3O4,P-43m,8,rock solid,-0.9646,new composition,True,done,0.1283,,
 5754,2026-11-06T14:47:19Z,autopilot,Mg(ReS4)2,P-1,11,rock solid,-0.7046,new composition,True,pending,,,
 5755,2026-11-06T15:07:45Z,autopilot,Sn3P2Pt,P6_3/mcm,12,borderline,0.0166,skipped,False,,,,
 5756,2026-11-06T15:17:57Z,autopilot,RbAl7,Immm,16,unstable,0.1171,skipped,False,,,,
+5757,2026-11-06T15:35:00Z,autopilot,Sr3MgN3,P6_3/m,14,plausible,-0.4805,new composition,True,pending,,,
+5758,2026-11-06T15:45:10Z,autopilot,B2Pb3,P-6m2,5,unstable,0.7049,skipped,False,,,,
+5759,2026-11-06T16:02:08Z,autopilot,Cs2CeSb5,P4/mmm,8,plausible,-0.4072,new composition,True,pending,,,
+5760,2026-11-06T16:12:35Z,autopilot,Ge3P2Ir,Cm,12,borderline,0.0066,skipped,False,,,,
+5761,2026-11-06T16:22:52Z,autopilot,Cs2KCuS5,P4/mmm,9,falls apart,-0.24,skipped,False,,,,
+5762,2026-11-06T16:33:38Z,autopilot,Ni7Hg5,P2/m,12,unstable,0.3109,skipped,False,,,,
+5763,2026-11-06T16:44:48Z,autopilot,K(SeN2)2,P-1,7,falls apart,0.1936,skipped,False,,,,
+5764,2026-11-06T16:55:02Z,autopilot,Ta11Ti,P6/mmm,12,unstable,0.2175,skipped,False,,,,
+5765,2026-11-06T17:12:19Z,autopilot,Tl4SiO4,I4/m,18,rock solid,-1.2483,known composition,False,,,,
+5766,2026-11-06T17:25:30Z,autopilot,Ca2Cl13,P-1,15,rock solid,-1.0432,new composition,True,done,0.0899,,
+5767,2026-11-06T17:53:00Z,autopilot,Sc2Si3Mo2,P2/m,7,plausible,-0.2709,new composition,True,pending,,,
+5768,2026-11-06T18:30:11Z,autopilot,CrAuS4,P2/m,6,rock solid,-0.694,known composition,False,,,,
+5769,2026-11-06T18:40:29Z,autopilot,Nb13Ga3,P4/mmm,16,borderline,-0.0735,skipped,False,,,,
+5770,2026-11-06T19:01:13Z,autopilot,CsPH10,Pm,12,borderline,0.0412,skipped,False,,,,
+5771,2026-11-06T19:11:40Z,autopilot,Ta15Re,P-6m2,16,unstable,0.2591,skipped,False,,,,
+5772,2026-11-06T19:32:26Z,autopilot,LaInSi5,Imm2,14,unstable,0.0838,skipped,False,,,,
+5773,2026-11-06T19:59:47Z,autopilot,CrCdS4,P-1,12,rock solid,-0.7168,new composition,True,pending,,,
+5774,2026-11-06T20:27:28Z,autopilot,Sc2Ge2S7,P-3m1,11,rock solid,-1.2386,new composition,True,done,0.2195,,
+5775,2026-11-06T20:45:02Z,autopilot,Li5AuS4,Immm,20,rock solid,-1.1432,new composition,True,done,0.1387,,
+5776,2026-11-06T20:55:52Z,autopilot,LaNi5N3,Immm,18,borderline,-0.0931,skipped,False,,,,
+5777,2026-11-06T21:07:50Z,autopilot,Mg7Au3,P6_3mc,20,plausible,-0.4068,new composition,True,done,0.0555,,
+5778,2026-11-06T21:25:22Z,autopilot,Li2NiS3,P-1,12,rock solid,-0.991,known composition,False,,,,
+5779,2026-11-06T21:36:37Z,autopilot,Cs2H7F3,P2,12,falls apart,-1.369,skipped,False,,,,
+5780,2026-11-06T21:46:50Z,autopilot,Na4Cd7,P-6m2,11,borderline,-0.041,skipped,False,,,,
+5781,2026-11-06T21:57:46Z,autopilot,SrY6NiCl12,P312,20,rock solid,-1.914,known composition,False,,,,
+5782,2026-11-06T22:16:04Z,autopilot,LiPbS5,C2,14,rock solid,-0.6863,new composition,True,pending,,,
+5783,2026-11-06T22:26:27Z,autopilot,MnAsO,Pmmn,6,falls apart,-0.151,skipped,False,,,,
+5784,2026-11-06T22:43:48Z,autopilot,Ce(ZnSb)3,P6_3/m,14,plausible,-0.2656,known composition,False,,,,
+5785,2026-11-06T23:01:38Z,autopilot,Li5ReS6,P2/m,12,rock solid,-1.0871,new composition,True,done,0.2115,,
+5786,2026-11-06T23:11:55Z,autopilot,K(CoO)2,P-3m1,5,borderline,-0.0944,skipped,False,,,,
+5787,2026-11-06T23:22:03Z,autopilot,Co6Ir,P6/mmm,7,unstable,1.4708,skipped,False,,,,
+5788,2026-11-06T23:39:21Z,autopilot,Pm2Er4Te9,P-3c1,30,rock solid,-1.3811,new composition,True,done,0.0521,,
+5789,2026-11-06T23:57:07Z,autopilot,Ga2TeO2,P1,10,rock solid,-0.7923,known composition,False,,,,
+5790,2026-11-07T00:07:20Z,autopilot,V7Ag,P4/mmm,8,unstable,0.1552,skipped,False,,,,
+5791,2026-11-07T00:17:31Z,autopilot,Ba(PdN)2,P-3m1,5,unstable,0.3359,skipped,False,,,,
+5792,2026-11-07T00:29:09Z,autopilot,Hf2Cl13,P-1,15,rock solid,-1.2284,new composition,True,done,0.2163,,
+5793,2026-11-07T00:46:22Z,autopilot,VFe2S3,P2_1/m,12,rock solid,-0.8877,known composition,False,,,,
+5794,2026-11-07T01:16:50Z,autopilot,Be4AlCo,P6/mmm,6,plausible,-0.1964,known composition,False,,,,
+5795,2026-11-07T01:48:10Z,autopilot,Ni(SbS3)2,C2/m,18,rock solid,-0.5334,known composition,False,,,,
+5796,2026-11-07T01:58:20Z,autopilot,Nb2SiSe2,P4/mmm,5,unstable,0.7156,skipped,False,,,,
+5797,2026-11-07T02:15:59Z,autopilot,Sc5GeCl8,P1,14,rock solid,-1.7048,new composition,True,done,0.1989,,
+5798,2026-11-07T02:33:04Z,autopilot,Cd(Se3I)2,P-1,9,plausible,-0.2503,known composition,False,,,,
+5799,2026-11-07T02:43:46Z,autopilot,IrO5,P1,6,falls apart,-0.3692,skipped,False,,,,
+5800,2026-11-07T03:01:37Z,autopilot,Nb3NiO6,P2_1/c,20,rock solid,-1.7428,new composition,True,done,0.639,,
+5801,2026-11-07T03:39:13Z,autopilot,Zr2CoC2,I4/mmm,10,rock solid,-0.5926,new composition,True,pending,,,
+5802,2026-11-07T03:49:26Z,autopilot,Ce(P2Pb)2,I4/mmm,14,unstable,0.2122,skipped,False,,,,
+5803,2026-11-07T04:01:25Z,autopilot,MgScNb2Se5,P4/mmm,9,rock solid,-0.6454,new composition,True,pending,,,
+5804,2026-11-07T04:11:44Z,autopilot,TlCl8,P6/mmm,9,borderline,0.0243,skipped,False,,,,
+5805,2026-11-07T04:36:40Z,autopilot,Na3As4,Immm,14,plausible,-0.2974,new composition,True,pending,,,
+5806,2026-11-07T04:55:29Z,autopilot,Hf2AgSb4,P-4m2,7,plausible,-0.1963,new composition,True,pending,,,
+5807,2026-11-07T05:06:39Z,autopilot,NiPO,P2/m,12,unstable,0.3705,skipped,False,,,,
+5808,2026-11-07T05:17:16Z,autopilot,Rb4P2PdSe8,P-1,15,rock solid,-0.801,known composition,False,,,,
+5809,2026-11-07T05:39:05Z,autopilot,Cs3N5,Cmmm,16,unstable,0.7304,skipped,False,,,,
+5810,2026-11-07T06:06:06Z,autopilot,Li2RhS3,Immm,12,rock solid,-1.0318,known composition,False,,,,
+5811,2026-11-07T06:27:35Z,autopilot,RbH7Br2,P-1,10,unstable,1.2612,skipped,False,,,,
+5812,2026-11-07T06:39:22Z,autopilot,Y2Cl5,C2/m,14,rock solid,-2.2414,known composition,False,,,,
+5813,2026-11-07T06:59:38Z,autopilot,La(IrC)2,P4/mmm,5,unstable,0.1974,skipped,False,,,,
+5814,2026-11-07T13:19:32Z,autopilot,Ba2PbS4,Pmm2,7,rock solid,-1.3344,known composition,False,,,,
+5815,2026-11-07T13:36:41Z,autopilot,Cs2(CdSb)3,Pm,8,unstable,0.059,skipped,False,,,,

structures.jsonl.gz

@@ -1,3 +1,3 @@
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-oid sha256:3bee4f55a22d6fa25effcf6064c928ee1619cb940fe672de481f97d51f9f7a60
-size 1391561
+oid sha256:34824c5fd2d43160ee34e49ee35ac8e753f8d388d0a7c05a84ce8bb102e2df53
+size 1410592