Upload MATTER-604 private review candidate

.gitattributes

@@ -58,3 +58,4 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text
 # Video files - compressed
 *.mp4 filter=lfs diff=lfs merge=lfs -text
 *.webm filter=lfs diff=lfs merge=lfs -text
+fixtures/SA_lfp_cycling_001/lfp_cycling.xlsx filter=lfs diff=lfs merge=lfs -text

LICENSE

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README.md

@@ -0,0 +1,70 @@
+---
+language:
+- zh
+- en
+pretty_name: MATTER-604 Public Questions
+license: apache-2.0
+size_categories:
+- n<1K
+task_categories:
+- question-answering
+tags:
+- materials-science
+- agent
+- benchmark
+- hidden-test
+---
+
+# MATTER-604 Public Questions
+
+MATTER-604 evaluates materials-science Agents on structure construction and
+retrieval, scientific analysis, workflow orchestration, input generation,
+data diagnosis, execution contracts, batch processing, and safety refusal.
+
+This repository contains the 604 public task prompts and declared input
+fixtures. It intentionally does **not** contain per-task reference answers,
+checklists, Gold thresholds, or the private evaluator. Submit answers and task
+artifacts through the benchmark evaluation service.
+
+## Splits
+
+`data/test.jsonl` contains the 604 evaluation questions. The test labels are
+private. `fixtures/` contains only local files explicitly declared by a task's
+`data_files` field.
+
+Six declared inputs are not copied into this repository: two VASP POTCAR files
+and four third-party publisher PDFs. Their records use
+`distribution=restricted` and provide the exact SHA-256 plus lawful acquisition
+instructions. A runner must provision those files outside the dataset repo and
+verify their hashes before starting the affected task.
+
+## Scoring method
+
+Each private checklist item receives a binary pass/fail verdict and an optional
+weight. Within each active axis:
+
+`axis_score = sum(pass_i * item_weight_i) / sum(item_weight_i)`
+
+The overall score is the weighted mean of active correctness, grounding, and
+efficiency axes. Exact per-task criteria, expected values, tolerances, and
+Gold files remain private to prevent direct answer lookup.
+
+## Intended use and contamination policy
+
+Use this dataset for evaluation, not training or answer distillation. Public
+availability cannot technically prevent training; benchmark users should
+disclose any exposure to MATTER questions or model answers. The official score
+is produced only by the versioned private evaluator identified in
+`private_eval_commitment.json`.
+
+## Runtime
+
+The closed-source MatMaster image is not distributed. Third-party Agents may
+use their own runtime as long as they receive only the public task package and
+return the documented answer/artifact bundle.
+
+## License
+
+MATTER-owned benchmark content in this repository is released under
+Apache-2.0. Restricted VASP POTCAR files and third-party publisher PDFs are not
+included and are not covered by this repository's Apache-2.0 license.

fixtures/BP_struct_003/convergence_encut.json

@@ -0,0 +1,43 @@
+{
+  "convergence_variable": {
+    "description": "Plane wave energy cutoff",
+    "parameter": "ENCUT",
+    "unit": "eV",
+    "values": [
+      280,
+      300,
+      320,
+      340,
+      360
+    ]
+  },
+  "description": "For a fixed structure (Al face-centered cubic), run 5 single-point energy calculations with varying ENCUT (280, 300, 320, 340, 360 eV). All other parameters must be strictly constant: k-point mesh, ISMEAR, SIGMA, POTCAR path, etc. This verifies systematic parameter scanning ability.",
+  "expected_output": {
+    "analysis": "plot energy vs ENCUT to show convergence curve",
+    "format": "5 OUTCAR files or energy log",
+    "naming": "Al_ENCUT_{energy_ev}_eV_energy.txt or similar"
+  },
+  "locked_parameters": {
+    "ALGO": "Fast",
+    "IBRION": -1,
+    "ISMEAR": 1,
+    "NSW": 0,
+    "POTCAR": "PAW_PBE/Al/POTCAR",
+    "SIGMA": 0.1,
+    "k_point_mesh": "8 8 8"
+  },
+  "structure": {
+    "crystal_system": "cubic",
+    "formula": "Al",
+    "lattice_constant_A": 4.05,
+    "space_group": "Fm-3m"
+  },
+  "task": "batch_convergence_test_ENCUT_sweep",
+  "verification_checklist": [
+    "Parameter ENCUT varies from 280→360 eV",
+    "All 5 calculations use identical k-point mesh 8x8x8",
+    "ISMEAR, SIGMA unchanged across runs",
+    "Output file sequence shows clear parameter progression",
+    "Can extract energies and produce convergence plot"
+  ]
+}

fixtures/BP_struct_004/GaAs_bandstructure.csv

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fixtures/BP_struct_004/Ge_bandstructure.csv

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fixtures/BP_struct_004/Si_bandstructure.csv

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fixtures/BP_struct_004/postprocessing_bandstr.json

@@ -0,0 +1,59 @@
+{
+  "data_format": {
+    "columns": "k_index, k_distance, k_label, band_1, band_2, ..., band_N",
+    "conduction_bands": "band_5 through band_7",
+    "description": "Each band data CSV contains pre-computed eigenvalues along M-Gamma-K path with VBM referenced to 0 eV.",
+    "units": "energies in eV, k_distance in 1/Angstrom",
+    "valence_bands": "band_1 through band_4"
+  },
+  "description": "For 3 different materials (Si, Ge, GaAs), perform band structure post-processing with consistent analysis parameters. Extract band gap, band edge positions, and generate plots. The key test is: all materials undergo identical analysis (same k-path, same energy window, same plot range) even though their absolute band gaps differ.",
+  "materials": [
+    {
+      "band_data_file": "Si_bandstructure.csv",
+      "crystal_system": "cubic",
+      "expected_bandgap_eV": 1.12,
+      "formula": "Si",
+      "id": "mat_si"
+    },
+    {
+      "band_data_file": "Ge_bandstructure.csv",
+      "crystal_system": "cubic",
+      "expected_bandgap_eV": 0.67,
+      "formula": "Ge",
+      "id": "mat_ge"
+    },
+    {
+      "band_data_file": "GaAs_bandstructure.csv",
+      "crystal_system": "cubic",
+      "expected_bandgap_eV": 1.42,
+      "formula": "GaAs",
+      "id": "mat_gaas"
+    }
+  ],
+  "task": "batch_post_processing_band_structure_analysis",
+  "unified_analysis_parameters": {
+    "energy_window_eV": [
+      -5,
+      5
+    ],
+    "fermi_level_reference": "VBM",
+    "k_path": "M-Gamma-K",
+    "n_kpoints_per_segment": 50,
+    "output_format": "PNG plot + CSV table",
+    "plot_style": "solid lines, VBM at 0 eV"
+  },
+  "verification": {
+    "accuracy_checks": [
+      "Band gap values within 0.1 eV of literature",
+      "VBM/CBM band edge positions identifiable",
+      "Plot visual quality consistent"
+    ],
+    "consistency_checks": [
+      "All 3 materials processed with identical k-path M-Gamma-K",
+      "All use same energy window [-5, 5] eV",
+      "All use VBM as Fermi level reference",
+      "All generate both plot and data table",
+      "Output naming convention respected"
+    ]
+  }
+}

fixtures/BP_struct_005/calc_001_TiO2_bad.POSCAR

@@ -0,0 +1,14 @@
+TiO2_bad_atoms_too_close
+1.0
+4.594 0.000 0.000
+0.000 4.594 0.000
+0.000 0.000 2.959
+Ti O
+2 4
+Direct
+0.0000 0.0000 0.0000
+0.0001 0.0001 0.0000
+0.3050 0.3050 0.0000
+0.6950 0.6950 0.0000
+0.1950 0.8050 0.5000
+0.8050 0.1950 0.5000

fixtures/BP_struct_005/calc_002_ZnO_bad.POSCAR

@@ -0,0 +1,12 @@
+ZnO_bad_sign_flipped_basis_left_handed
+1.0
+-3.250 0.000 0.000
+0.000 2.8146 0.000
+0.000 0.000 5.2070
+Zn O
+2 2
+Direct
+0.000000 0.000000 0.000000
+0.333333 0.666667 0.500000
+0.000000 0.000000 0.382500
+0.333333 0.666667 0.882500

fixtures/BP_struct_005/calc_003_MgO_bad.POSCAR

@@ -0,0 +1,10 @@
+MgO_bad_broken_symmetry
+1.0
+4.210 0.000 0.000
+0.000 4.350 0.000
+0.000 0.000 4.100
+Mg O
+1 1
+Direct
+0.0000 0.0000 0.0000
+0.4700 0.5300 0.5000

fixtures/BP_struct_005/calc_004_Al2O3_bad.POSCAR

@@ -0,0 +1,18 @@
+Al2O3_bad_duplicate_atoms
+1.0
+4.7580 0.0000 0.0000
+-2.3790 4.1200 0.0000
+0.0000 0.0000 12.9910
+Al O
+4 6
+Direct
+0.0000 0.0000 0.3522
+0.0000 0.0000 0.6478
+0.3333 0.6667 0.0189
+0.6667 0.3333 0.9811
+0.3060 0.0000 0.2500
+0.0000 0.3060 0.7500
+0.6940 0.6940 0.2500
+0.6940 0.0000 0.7500
+0.6940 0.0000 0.7500
+0.3060 0.3060 0.7500

fixtures/BP_struct_005/calc_005_SiO2_bad.POSCAR

@@ -0,0 +1,17 @@
+SiO2_bad_distorted_cell
+1.0
+4.9130 0.0000 0.0000
+2.4000 4.2550 0.0000
+0.0000 0.0000 2.0000
+Si O
+3 6
+Direct
+0.4697 0.0000 0.6667
+0.0000 0.4697 0.3333
+0.5303 0.5303 0.0000
+0.4133 0.2667 0.7850
+0.1466 0.4133 0.4517
+0.7333 0.1466 0.1183
+0.5867 0.7333 0.2150
+0.8534 0.5867 0.5483
+0.2667 0.8534 0.8817

fixtures/BP_struct_005/failure_recovery.json

@@ -0,0 +1,100 @@
+{
+  "description": "Given a scenario where 5 structure calculations fail due to bad input geometry, demonstrate controlled recovery by repairing only the geometry (run geometry optimization first) while freezing all other calculation parameters (k-points, ISMEAR, SIGMA, ENCUT). This tests whether the agent can isolate and fix only the root-cause parameter without modifying non-causal ones.",
+  "frozen_parameters": {
+    "ALGO": "Normal",
+    "ENCUT": 520,
+    "ISMEAR": 1,
+    "NSW": 0,
+    "SIGMA": 0.1,
+    "k_point_mesh": "6 6 6"
+  },
+  "initial_batch": [
+    {
+      "id": "calc_001",
+      "initial_issue": "Atoms too close (bad POSCAR)",
+      "input_poscar": "calc_001_TiO2_bad.POSCAR",
+      "material": "TiO2",
+      "repair_acceptance": {
+        "checks": [
+          "remove unphysically short inter-atomic contact (especially Ti-Ti overlap in bad input)",
+          "keep stoichiometry and species counts unchanged",
+          "preserve lattice vectors unless explicitly required by issue description",
+          "fixed structure should not introduce new obvious clashes"
+        ],
+        "non_unique_solution": true
+      },
+      "required_fix": "run geometry pre-relaxation"
+    },
+    {
+      "id": "calc_002",
+      "initial_issue": "Left-handed cell caused by sign-flipped lattice vector",
+      "input_poscar": "calc_002_ZnO_bad.POSCAR",
+      "material": "ZnO",
+      "repair_acceptance": {
+        "checks": [
+          "repair sign-flipped basis vector so the cell basis is right-handed",
+          "keep real-space structure equivalent (allow coordinate remapping only for basis-handness correction)",
+          "do not reconstruct into a different ZnO polymorph or motif",
+          "avoid extra optimization beyond handedness/orientation correction"
+        ]
+      },
+      "required_fix": "repair lattice basis handedness/orientation"
+    },
+    {
+      "id": "calc_003",
+      "initial_issue": "Broken symmetry",
+      "input_poscar": "calc_003_MgO_bad.POSCAR",
+      "material": "MgO",
+      "repair_acceptance": {
+        "checks": [
+          "restore rocksalt-like local symmetry consistency",
+          "remove obvious off-symmetry displacement that breaks intended motif",
+          "keep composition and atom count unchanged"
+        ],
+        "non_unique_solution": true
+      },
+      "required_fix": "apply spacegroup symmetry"
+    },
+    {
+      "id": "calc_004",
+      "initial_issue": "Duplicate atoms",
+      "input_poscar": "calc_004_Al2O3_bad.POSCAR",
+      "material": "Al2O3",
+      "repair_acceptance": {
+        "checks": [
+          "remove duplicated atomic site(s)",
+          "keep total species counts aligned with target composition",
+          "retain physically sensible lattice and non-duplicated coordinates"
+        ]
+      },
+      "required_fix": "remove duplicates"
+    },
+    {
+      "id": "calc_005",
+      "initial_issue": "Distorted cell",
+      "input_poscar": "calc_005_SiO2_bad.POSCAR",
+      "material": "SiO2",
+      "repair_acceptance": {
+        "checks": [
+          "repair severely distorted cell to a physically reasonable one",
+          "recover a consistent right-handed lattice basis",
+          "avoid unrealistic c-axis collapse seen in bad input",
+          "keep atomic composition unchanged"
+        ],
+        "non_unique_solution": true
+      },
+      "required_fix": "relax cell parameters"
+    }
+  ],
+  "modification_rules": {
+    "allowed_to_modify": "Only structure geometry, lattice, symmetry-related inputs",
+    "forbidden_to_modify": "k-point settings, electronic smearing, plane-wave cutoff, any solver settings"
+  },
+  "success_criteria": [
+    "All 5 structures converge after repair",
+    "Each uses the same frozen k-point and solver settings",
+    "Only geometry-related steps appear between failure and success",
+    "No redundant re-tuning of electronic parameters"
+  ],
+  "task": "batch_failure_recovery_parameter_frozen"
+}

fixtures/DD_general_004/case_bundle.json

@@ -0,0 +1,46 @@
+{
+  "description": "Given the INCAR, POSCAR summary, and OUTCAR excerpt below, diagnose why structural relaxation diverges.",
+  "diagnosis_hint": "Two compounding issues: (1) POTIM=1.0 is far too large - the default 0.5 or even 0.1-0.3 would be safer; (2) starting from the wrong phase (cubic instead of orthorhombic) means initial forces are huge. Fix: reduce POTIM to 0.1-0.2, or better yet, start from the orthorhombic Pnma structure. For unknown ground-state structures, use a conservative POTIM with IBRION=1 (RMM-DIIS) which handles large steps better than conjugate gradient.",
+  "incar": {
+    "EDIFF": 1e-06,
+    "EDIFFG": -0.02,
+    "ENCUT": 450,
+    "IBRION": 2,
+    "ISIF": 3,
+    "ISMEAR": 0,
+    "ISPIN": 1,
+    "NSW": 300,
+    "POTIM": 1.0,
+    "PREC": "Accurate",
+    "SIGMA": 0.05,
+    "SYSTEM": "Perovskite_CsPbI3_cubic",
+    "_comment": "BUG: POTIM=1.0 is too large for this system. Combined with an initial structure that has the cubic phase (high-T) instead of the actual ground-state orthorhombic phase, the forces are large and POTIM=1.0 causes atoms to overshoot drastically. Each ionic step the structure bounces back and forth, never settling."
+  },
+  "key_observation": "Energy increases from step 1 to step 4, forces explode from 2.3 to 48 eV/A, volume swings wildly. By step 5, VASP encounters a fatal bracketing error. The ionic step is too aggressive.",
+  "outcar_excerpt_ionic_steps": [
+    "--- step   1:  E= -19.23456   max_force= 2.341   volume= 248.9",
+    "--- step   2:  E= -17.89123   max_force= 5.672   volume= 275.3",
+    "--- step   3:  E= -12.34567   max_force= 12.891  volume= 312.1",
+    "--- step   4:  E=  +8.45231   max_force= 48.234  volume= 189.2",
+    "--- step   5:  ZBRENT: fatal internal error",
+    "           please rerun with smaller POTIM, or copy CONTCAR to POSCAR and continue"
+  ],
+  "poscar_summary": {
+    "counts": [
+      1,
+      1,
+      3
+    ],
+    "lattice_a": 6.289,
+    "note": "Cubic CsPbI3 is the high-temperature phase; ground state is orthorhombic Pnma. Starting from cubic with ISIF=3 requires large atomic displacements and cell shape changes.",
+    "species": [
+      "Cs",
+      "Pb",
+      "I"
+    ],
+    "system": "CsPbI3 cubic Pm-3m (high-T phase, NOT ground state)",
+    "total_atoms": 5
+  },
+  "root_cause": "potim_too_large_and_bad_initial_structure",
+  "task": "relax_divergence_diagnosis"
+}

fixtures/DD_vasp_scf_diverge_001/INCAR_original.txt

@@ -0,0 +1,24 @@
+SYSTEM = FeN4C SAC with *OOH adsorbate
+ISTART = 0
+ICHARG = 2
+ENCUT = 520
+EDIFF = 1E-5
+NELM = 200
+ALGO = Normal
+ISPIN = 2
+MAGMOM = 1*4.0 4*0.5 44*0.0 3*0.0 1*0.0
+LDAU = .TRUE.
+LDAUTYPE = 2
+LDAUL = 2 -1 -1 -1
+LDAUU = 4.0 0.0 0.0 0.0
+LDAUJ = 0.0 0.0 0.0 0.0
+LMAXMIX = 4
+ISMEAR = 0
+SIGMA = 0.05
+LREAL = Auto
+ISIF = 2
+IBRION = 2
+NSW = 100
+EDIFFG = -0.03
+AMIX = 0.2
+BMIX = 0.0001

fixtures/DD_vasp_scf_diverge_001/OSZICAR_fragment.txt

@@ -0,0 +1,20 @@
+       N       E                    dE          d eps       ncg     rms          rms(c)
+DAV:   1    -0.440258E+03   -0.440258E+03   -0.152814E+04  4032   0.487E+02
+DAV:   2    -0.458916E+03   -0.186581E+02   -0.185291E+02  4680   0.542E+01
+DAV:   3    -0.459074E+03   -0.158017E+00   -0.157329E+00  4752   0.651E+00
+DAV:   4    -0.459078E+03   -0.371290E-02   -0.370952E-02  5544   0.889E-01
+DAV:   5    -0.459078E+03   -0.195488E-04   -0.195429E-04  4680   0.706E-02    0.119E+02
+DAV:   6    -0.429630E+03    0.294481E+02   -0.119847E+02  4248   0.517E+01    0.649E+01
+DAV:   7    -0.416273E+03    0.133573E+02   -0.539133E+01  4248   0.384E+01    0.387E+01
+DAV:   8    -0.413055E+03    0.321800E+01   -0.304637E+01  4176   0.263E+01    0.260E+01
+DAV:   9    -0.418725E+03   -0.567004E+01   -0.201411E+01  4320   0.199E+01    0.219E+01
+DAV:  10    -0.422093E+03   -0.336788E+01   -0.177461E+01  4248   0.202E+01    0.188E+01
+DAV:  11    -0.428439E+03   -0.634591E+01   -0.243547E+01  4392   0.211E+01    0.207E+01
+DAV:  12    -0.423875E+03    0.456399E+01   -0.152538E+01  4320   0.186E+01    0.170E+01
+DAV:  13    -0.428207E+03   -0.433195E+01   -0.175084E+01  4248   0.189E+01    0.194E+01
+DAV:  14    -0.424120E+03    0.408699E+01   -0.134098E+01  4176   0.176E+01    0.162E+01
+DAV:  15    -0.427691E+03   -0.357105E+01   -0.151699E+01  4248   0.178E+01    0.184E+01
+       ... (oscillation continues for 200 steps without convergence)
+200 F= -.42531843E+03 E0= -.42531843E+03  d E =0.000000E+00  mag=    12.4531
+ ----------------- TIMING --------------------
+ VASP stopped after 200 electronic steps: NOT CONVERGED

fixtures/DF_scxrd_001_20260408/A23050101A0735.p4p

@@ -0,0 +1,8 @@
+TITLE CrysAlis p4p export at Mon May 01 20:47:32 2023
+CHEM CHONFe
+REM BRAVAISTYPE P
+CELL  10.139970   9.626543  10.829810    90.0000   108.7463    90.0000  1001.0491
+CELLSD   0.000474   0.000345   0.000599     0.0000     0.0055     0.0000     0.0809
+SOURCE MO    0.71073     0.70930     0.71359
+REM COMMENT GMY
+REM BINNINGDURINGDATAREDUCTION 4 4

fixtures/DF_scxrd_002_20260408/A23050102A0375.p4p

@@ -0,0 +1,8 @@
+TITLE CrysAlis p4p export at Tue May 02 19:53:52 2023
+CHEM CHONFe
+REM BRAVAISTYPE P
+CELL  10.469582   9.486621  11.084410    90.0000   111.2608    90.0000  1025.9853
+CELLSD   0.000519   0.000378   0.000663     0.0000     0.0063     0.0000     0.0896
+SOURCE MO    0.71073     0.70930     0.71359
+REM COMMENT GMY-385K
+REM BINNINGDURINGDATAREDUCTION 4 4

fixtures/EC_gromacs_em_npt/conf.gro

@@ -0,0 +1,651 @@
+Water box 216 SPC
+  648
+    1SOL     OW    1   0.155   0.155   0.155
+    1SOL    HW1    2   0.212   0.231   0.155
+    1SOL    HW2    3   0.212   0.079   0.155
+    2SOL     OW    4   0.155   0.155   0.465
+    2SOL    HW1    5   0.212   0.231   0.465
+    2SOL    HW2    6   0.212   0.079   0.465
+    3SOL     OW    7   0.155   0.155   0.775
+    3SOL    HW1    8   0.212   0.231   0.775
+    3SOL    HW2    9   0.212   0.079   0.775
+    4SOL     OW   10   0.155   0.155   1.085
+    4SOL    HW1   11   0.212   0.231   1.085
+    4SOL    HW2   12   0.212   0.079   1.085
+    5SOL     OW   13   0.155   0.155   1.395
+    5SOL    HW1   14   0.212   0.231   1.395
+    5SOL    HW2   15   0.212   0.079   1.395
+    6SOL     OW   16   0.155   0.155   1.705
+    6SOL    HW1   17   0.212   0.231   1.705
+    6SOL    HW2   18   0.212   0.079   1.705
+    7SOL     OW   19   0.155   0.465   0.155
+    7SOL    HW1   20   0.212   0.541   0.155
+    7SOL    HW2   21   0.212   0.389   0.155
+    8SOL     OW   22   0.155   0.465   0.465
+    8SOL    HW1   23   0.212   0.541   0.465
+    8SOL    HW2   24   0.212   0.389   0.465
+    9SOL     OW   25   0.155   0.465   0.775
+    9SOL    HW1   26   0.212   0.541   0.775
+    9SOL    HW2   27   0.212   0.389   0.775
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+   10SOL    HW1   29   0.212   0.541   1.085
+   10SOL    HW2   30   0.212   0.389   1.085
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+   12SOL    HW1   35   0.212   0.541   1.705
+   12SOL    HW2   36   0.212   0.389   1.705
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+   13SOL    HW2   39   0.212   0.699   0.155
+   14SOL     OW   40   0.155   0.775   0.465
+   14SOL    HW1   41   0.212   0.851   0.465
+   14SOL    HW2   42   0.212   0.699   0.465
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+   15SOL    HW1   44   0.212   0.851   0.775
+   15SOL    HW2   45   0.212   0.699   0.775
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+   16SOL    HW1   47   0.212   0.851   1.085
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+   18SOL    HW2   54   0.212   0.699   1.705
+   19SOL     OW   55   0.155   1.085   0.155
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+   22SOL     OW   64   0.155   1.085   1.085
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+   24SOL    HW2   72   0.212   1.009   1.705
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+   25SOL    HW2   75   0.212   1.319   0.155
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+   26SOL    HW1   77   0.212   1.471   0.465
+   26SOL    HW2   78   0.212   1.319   0.465
+   27SOL     OW   79   0.155   1.395   0.775
+   27SOL    HW1   80   0.212   1.471   0.775
+   27SOL    HW2   81   0.212   1.319   0.775
+   28SOL     OW   82   0.155   1.395   1.085
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+   29SOL     OW   85   0.155   1.395   1.395
+   29SOL    HW1   86   0.212   1.471   1.395
+   29SOL    HW2   87   0.212   1.319   1.395
+   30SOL     OW   88   0.155   1.395   1.705
+   30SOL    HW1   89   0.212   1.471   1.705
+   30SOL    HW2   90   0.212   1.319   1.705
+   31SOL     OW   91   0.155   1.705   0.155
+   31SOL    HW1   92   0.212   1.781   0.155
+   31SOL    HW2   93   0.212   1.629   0.155
+   32SOL     OW   94   0.155   1.705   0.465
+   32SOL    HW1   95   0.212   1.781   0.465
+   32SOL    HW2   96   0.212   1.629   0.465
+   33SOL     OW   97   0.155   1.705   0.775
+   33SOL    HW1   98   0.212   1.781   0.775
+   33SOL    HW2   99   0.212   1.629   0.775
+   34SOL     OW  100   0.155   1.705   1.085
+   34SOL    HW1  101   0.212   1.781   1.085
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+   35SOL     OW  103   0.155   1.705   1.395
+   35SOL    HW1  104   0.212   1.781   1.395
+   35SOL    HW2  105   0.212   1.629   1.395
+   36SOL     OW  106   0.155   1.705   1.705
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+   36SOL    HW2  108   0.212   1.629   1.705
+   37SOL     OW  109   0.465   0.155   0.155
+   37SOL    HW1  110   0.522   0.231   0.155
+   37SOL    HW2  111   0.522   0.079   0.155
+   38SOL     OW  112   0.465   0.155   0.465
+   38SOL    HW1  113   0.522   0.231   0.465
+   38SOL    HW2  114   0.522   0.079   0.465
+   39SOL     OW  115   0.465   0.155   0.775
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+   40SOL    HW1  119   0.522   0.231   1.085
+   40SOL    HW2  120   0.522   0.079   1.085
+   41SOL     OW  121   0.465   0.155   1.395
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+   42SOL    HW1  125   0.522   0.231   1.705
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+   43SOL     OW  127   0.465   0.465   0.155
+   43SOL    HW1  128   0.522   0.541   0.155
+   43SOL    HW2  129   0.522   0.389   0.155
+   44SOL     OW  130   0.465   0.465   0.465
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+   45SOL    HW1  134   0.522   0.541   0.775
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+   46SOL     OW  136   0.465   0.465   1.085
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+   47SOL     OW  139   0.465   0.465   1.395
+   47SOL    HW1  140   0.522   0.541   1.395
+   47SOL    HW2  141   0.522   0.389   1.395
+   48SOL     OW  142   0.465   0.465   1.705
+   48SOL    HW1  143   0.522   0.541   1.705
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+   49SOL     OW  145   0.465   0.775   0.155
+   49SOL    HW1  146   0.522   0.851   0.155
+   49SOL    HW2  147   0.522   0.699   0.155
+   50SOL     OW  148   0.465   0.775   0.465
+   50SOL    HW1  149   0.522   0.851   0.465
+   50SOL    HW2  150   0.522   0.699   0.465
+   51SOL     OW  151   0.465   0.775   0.775
+   51SOL    HW1  152   0.522   0.851   0.775
+   51SOL    HW2  153   0.522   0.699   0.775
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+   52SOL    HW1  155   0.522   0.851   1.085
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+   53SOL     OW  157   0.465   0.775   1.395
+   53SOL    HW1  158   0.522   0.851   1.395
+   53SOL    HW2  159   0.522   0.699   1.395
+   54SOL     OW  160   0.465   0.775   1.705
+   54SOL    HW1  161   0.522   0.851   1.705
+   54SOL    HW2  162   0.522   0.699   1.705
+   55SOL     OW  163   0.465   1.085   0.155
+   55SOL    HW1  164   0.522   1.161   0.155
+   55SOL    HW2  165   0.522   1.009   0.155
+   56SOL     OW  166   0.465   1.085   0.465
+   56SOL    HW1  167   0.522   1.161   0.465
+   56SOL    HW2  168   0.522   1.009   0.465
+   57SOL     OW  169   0.465   1.085   0.775
+   57SOL    HW1  170   0.522   1.161   0.775
+   57SOL    HW2  171   0.522   1.009   0.775
+   58SOL     OW  172   0.465   1.085   1.085
+   58SOL    HW1  173   0.522   1.161   1.085
+   58SOL    HW2  174   0.522   1.009   1.085
+   59SOL     OW  175   0.465   1.085   1.395
+   59SOL    HW1  176   0.522   1.161   1.395
+   59SOL    HW2  177   0.522   1.009   1.395
+   60SOL     OW  178   0.465   1.085   1.705
+   60SOL    HW1  179   0.522   1.161   1.705
+   60SOL    HW2  180   0.522   1.009   1.705
+   61SOL     OW  181   0.465   1.395   0.155
+   61SOL    HW1  182   0.522   1.471   0.155
+   61SOL    HW2  183   0.522   1.319   0.155
+   62SOL     OW  184   0.465   1.395   0.465
+   62SOL    HW1  185   0.522   1.471   0.465
+   62SOL    HW2  186   0.522   1.319   0.465
+   63SOL     OW  187   0.465   1.395   0.775
+   63SOL    HW1  188   0.522   1.471   0.775
+   63SOL    HW2  189   0.522   1.319   0.775
+   64SOL     OW  190   0.465   1.395   1.085
+   64SOL    HW1  191   0.522   1.471   1.085
+   64SOL    HW2  192   0.522   1.319   1.085
+   65SOL     OW  193   0.465   1.395   1.395
+   65SOL    HW1  194   0.522   1.471   1.395
+   65SOL    HW2  195   0.522   1.319   1.395
+   66SOL     OW  196   0.465   1.395   1.705
+   66SOL    HW1  197   0.522   1.471   1.705
+   66SOL    HW2  198   0.522   1.319   1.705
+   67SOL     OW  199   0.465   1.705   0.155
+   67SOL    HW1  200   0.522   1.781   0.155
+   67SOL    HW2  201   0.522   1.629   0.155
+   68SOL     OW  202   0.465   1.705   0.465
+   68SOL    HW1  203   0.522   1.781   0.465
+   68SOL    HW2  204   0.522   1.629   0.465
+   69SOL     OW  205   0.465   1.705   0.775
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+   69SOL    HW2  207   0.522   1.629   0.775
+   70SOL     OW  208   0.465   1.705   1.085
+   70SOL    HW1  209   0.522   1.781   1.085
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+   71SOL    HW2  213   0.522   1.629   1.395
+   72SOL     OW  214   0.465   1.705   1.705
+   72SOL    HW1  215   0.522   1.781   1.705
+   72SOL    HW2  216   0.522   1.629   1.705
+   73SOL     OW  217   0.775   0.155   0.155
+   73SOL    HW1  218   0.832   0.231   0.155
+   73SOL    HW2  219   0.832   0.079   0.155
+   74SOL     OW  220   0.775   0.155   0.465
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+   75SOL     OW  223   0.775   0.155   0.775
+   75SOL    HW1  224   0.832   0.231   0.775
+   75SOL    HW2  225   0.832   0.079   0.775
+   76SOL     OW  226   0.775   0.155   1.085
+   76SOL    HW1  227   0.832   0.231   1.085
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+   77SOL     OW  229   0.775   0.155   1.395
+   77SOL    HW1  230   0.832   0.231   1.395
+   77SOL    HW2  231   0.832   0.079   1.395
+   78SOL     OW  232   0.775   0.155   1.705
+   78SOL    HW1  233   0.832   0.231   1.705
+   78SOL    HW2  234   0.832   0.079   1.705
+   79SOL     OW  235   0.775   0.465   0.155
+   79SOL    HW1  236   0.832   0.541   0.155
+   79SOL    HW2  237   0.832   0.389   0.155
+   80SOL     OW  238   0.775   0.465   0.465
+   80SOL    HW1  239   0.832   0.541   0.465
+   80SOL    HW2  240   0.832   0.389   0.465
+   81SOL     OW  241   0.775   0.465   0.775
+   81SOL    HW1  242   0.832   0.541   0.775
+   81SOL    HW2  243   0.832   0.389   0.775
+   82SOL     OW  244   0.775   0.465   1.085
+   82SOL    HW1  245   0.832   0.541   1.085
+   82SOL    HW2  246   0.832   0.389   1.085
+   83SOL     OW  247   0.775   0.465   1.395
+   83SOL    HW1  248   0.832   0.541   1.395
+   83SOL    HW2  249   0.832   0.389   1.395
+   84SOL     OW  250   0.775   0.465   1.705
+   84SOL    HW1  251   0.832   0.541   1.705
+   84SOL    HW2  252   0.832   0.389   1.705
+   85SOL     OW  253   0.775   0.775   0.155
+   85SOL    HW1  254   0.832   0.851   0.155
+   85SOL    HW2  255   0.832   0.699   0.155
+   86SOL     OW  256   0.775   0.775   0.465
+   86SOL    HW1  257   0.832   0.851   0.465
+   86SOL    HW2  258   0.832   0.699   0.465
+   87SOL     OW  259   0.775   0.775   0.775
+   87SOL    HW1  260   0.832   0.851   0.775
+   87SOL    HW2  261   0.832   0.699   0.775
+   88SOL     OW  262   0.775   0.775   1.085
+   88SOL    HW1  263   0.832   0.851   1.085
+   88SOL    HW2  264   0.832   0.699   1.085
+   89SOL     OW  265   0.775   0.775   1.395
+   89SOL    HW1  266   0.832   0.851   1.395
+   89SOL    HW2  267   0.832   0.699   1.395
+   90SOL     OW  268   0.775   0.775   1.705
+   90SOL    HW1  269   0.832   0.851   1.705
+   90SOL    HW2  270   0.832   0.699   1.705
+   91SOL     OW  271   0.775   1.085   0.155
+   91SOL    HW1  272   0.832   1.161   0.155
+   91SOL    HW2  273   0.832   1.009   0.155
+   92SOL     OW  274   0.775   1.085   0.465
+   92SOL    HW1  275   0.832   1.161   0.465
+   92SOL    HW2  276   0.832   1.009   0.465
+   93SOL     OW  277   0.775   1.085   0.775
+   93SOL    HW1  278   0.832   1.161   0.775
+   93SOL    HW2  279   0.832   1.009   0.775
+   94SOL     OW  280   0.775   1.085   1.085
+   94SOL    HW1  281   0.832   1.161   1.085
+   94SOL    HW2  282   0.832   1.009   1.085
+   95SOL     OW  283   0.775   1.085   1.395
+   95SOL    HW1  284   0.832   1.161   1.395
+   95SOL    HW2  285   0.832   1.009   1.395
+   96SOL     OW  286   0.775   1.085   1.705
+   96SOL    HW1  287   0.832   1.161   1.705
+   96SOL    HW2  288   0.832   1.009   1.705
+   97SOL     OW  289   0.775   1.395   0.155
+   97SOL    HW1  290   0.832   1.471   0.155
+   97SOL    HW2  291   0.832   1.319   0.155
+   98SOL     OW  292   0.775   1.395   0.465
+   98SOL    HW1  293   0.832   1.471   0.465
+   98SOL    HW2  294   0.832   1.319   0.465
+   99SOL     OW  295   0.775   1.395   0.775
+   99SOL    HW1  296   0.832   1.471   0.775
+   99SOL    HW2  297   0.832   1.319   0.775
+  100SOL     OW  298   0.775   1.395   1.085
+  100SOL    HW1  299   0.832   1.471   1.085
+  100SOL    HW2  300   0.832   1.319   1.085
+  101SOL     OW  301   0.775   1.395   1.395
+  101SOL    HW1  302   0.832   1.471   1.395
+  101SOL    HW2  303   0.832   1.319   1.395
+  102SOL     OW  304   0.775   1.395   1.705
+  102SOL    HW1  305   0.832   1.471   1.705
+  102SOL    HW2  306   0.832   1.319   1.705
+  103SOL     OW  307   0.775   1.705   0.155
+  103SOL    HW1  308   0.832   1.781   0.155
+  103SOL    HW2  309   0.832   1.629   0.155
+  104SOL     OW  310   0.775   1.705   0.465
+  104SOL    HW1  311   0.832   1.781   0.465
+  104SOL    HW2  312   0.832   1.629   0.465
+  105SOL     OW  313   0.775   1.705   0.775
+  105SOL    HW1  314   0.832   1.781   0.775
+  105SOL    HW2  315   0.832   1.629   0.775
+  106SOL     OW  316   0.775   1.705   1.085
+  106SOL    HW1  317   0.832   1.781   1.085
+  106SOL    HW2  318   0.832   1.629   1.085
+  107SOL     OW  319   0.775   1.705   1.395
+  107SOL    HW1  320   0.832   1.781   1.395
+  107SOL    HW2  321   0.832   1.629   1.395
+  108SOL     OW  322   0.775   1.705   1.705
+  108SOL    HW1  323   0.832   1.781   1.705
+  108SOL    HW2  324   0.832   1.629   1.705
+  109SOL     OW  325   1.085   0.155   0.155
+  109SOL    HW1  326   1.142   0.231   0.155
+  109SOL    HW2  327   1.142   0.079   0.155
+  110SOL     OW  328   1.085   0.155   0.465
+  110SOL    HW1  329   1.142   0.231   0.465
+  110SOL    HW2  330   1.142   0.079   0.465
+  111SOL     OW  331   1.085   0.155   0.775
+  111SOL    HW1  332   1.142   0.231   0.775
+  111SOL    HW2  333   1.142   0.079   0.775
+  112SOL     OW  334   1.085   0.155   1.085
+  112SOL    HW1  335   1.142   0.231   1.085
+  112SOL    HW2  336   1.142   0.079   1.085
+  113SOL     OW  337   1.085   0.155   1.395
+  113SOL    HW1  338   1.142   0.231   1.395
+  113SOL    HW2  339   1.142   0.079   1.395
+  114SOL     OW  340   1.085   0.155   1.705
+  114SOL    HW1  341   1.142   0.231   1.705
+  114SOL    HW2  342   1.142   0.079   1.705
+  115SOL     OW  343   1.085   0.465   0.155
+  115SOL    HW1  344   1.142   0.541   0.155
+  115SOL    HW2  345   1.142   0.389   0.155
+  116SOL     OW  346   1.085   0.465   0.465
+  116SOL    HW1  347   1.142   0.541   0.465
+  116SOL    HW2  348   1.142   0.389   0.465
+  117SOL     OW  349   1.085   0.465   0.775
+  117SOL    HW1  350   1.142   0.541   0.775
+  117SOL    HW2  351   1.142   0.389   0.775
+  118SOL     OW  352   1.085   0.465   1.085
+  118SOL    HW1  353   1.142   0.541   1.085
+  118SOL    HW2  354   1.142   0.389   1.085
+  119SOL     OW  355   1.085   0.465   1.395
+  119SOL    HW1  356   1.142   0.541   1.395
+  119SOL    HW2  357   1.142   0.389   1.395
+  120SOL     OW  358   1.085   0.465   1.705
+  120SOL    HW1  359   1.142   0.541   1.705
+  120SOL    HW2  360   1.142   0.389   1.705
+  121SOL     OW  361   1.085   0.775   0.155
+  121SOL    HW1  362   1.142   0.851   0.155
+  121SOL    HW2  363   1.142   0.699   0.155
+  122SOL     OW  364   1.085   0.775   0.465
+  122SOL    HW1  365   1.142   0.851   0.465
+  122SOL    HW2  366   1.142   0.699   0.465
+  123SOL     OW  367   1.085   0.775   0.775
+  123SOL    HW1  368   1.142   0.851   0.775
+  123SOL    HW2  369   1.142   0.699   0.775
+  124SOL     OW  370   1.085   0.775   1.085
+  124SOL    HW1  371   1.142   0.851   1.085
+  124SOL    HW2  372   1.142   0.699   1.085
+  125SOL     OW  373   1.085   0.775   1.395
+  125SOL    HW1  374   1.142   0.851   1.395
+  125SOL    HW2  375   1.142   0.699   1.395
+  126SOL     OW  376   1.085   0.775   1.705
+  126SOL    HW1  377   1.142   0.851   1.705
+  126SOL    HW2  378   1.142   0.699   1.705
+  127SOL     OW  379   1.085   1.085   0.155
+  127SOL    HW1  380   1.142   1.161   0.155
+  127SOL    HW2  381   1.142   1.009   0.155
+  128SOL     OW  382   1.085   1.085   0.465
+  128SOL    HW1  383   1.142   1.161   0.465
+  128SOL    HW2  384   1.142   1.009   0.465
+  129SOL     OW  385   1.085   1.085   0.775
+  129SOL    HW1  386   1.142   1.161   0.775
+  129SOL    HW2  387   1.142   1.009   0.775
+  130SOL     OW  388   1.085   1.085   1.085
+  130SOL    HW1  389   1.142   1.161   1.085
+  130SOL    HW2  390   1.142   1.009   1.085
+  131SOL     OW  391   1.085   1.085   1.395
+  131SOL    HW1  392   1.142   1.161   1.395
+  131SOL    HW2  393   1.142   1.009   1.395
+  132SOL     OW  394   1.085   1.085   1.705
+  132SOL    HW1  395   1.142   1.161   1.705
+  132SOL    HW2  396   1.142   1.009   1.705
+  133SOL     OW  397   1.085   1.395   0.155
+  133SOL    HW1  398   1.142   1.471   0.155
+  133SOL    HW2  399   1.142   1.319   0.155
+  134SOL     OW  400   1.085   1.395   0.465
+  134SOL    HW1  401   1.142   1.471   0.465
+  134SOL    HW2  402   1.142   1.319   0.465
+  135SOL     OW  403   1.085   1.395   0.775
+  135SOL    HW1  404   1.142   1.471   0.775
+  135SOL    HW2  405   1.142   1.319   0.775
+  136SOL     OW  406   1.085   1.395   1.085
+  136SOL    HW1  407   1.142   1.471   1.085
+  136SOL    HW2  408   1.142   1.319   1.085
+  137SOL     OW  409   1.085   1.395   1.395
+  137SOL    HW1  410   1.142   1.471   1.395
+  137SOL    HW2  411   1.142   1.319   1.395
+  138SOL     OW  412   1.085   1.395   1.705
+  138SOL    HW1  413   1.142   1.471   1.705
+  138SOL    HW2  414   1.142   1.319   1.705
+  139SOL     OW  415   1.085   1.705   0.155
+  139SOL    HW1  416   1.142   1.781   0.155
+  139SOL    HW2  417   1.142   1.629   0.155
+  140SOL     OW  418   1.085   1.705   0.465
+  140SOL    HW1  419   1.142   1.781   0.465
+  140SOL    HW2  420   1.142   1.629   0.465
+  141SOL     OW  421   1.085   1.705   0.775
+  141SOL    HW1  422   1.142   1.781   0.775
+  141SOL    HW2  423   1.142   1.629   0.775
+  142SOL     OW  424   1.085   1.705   1.085
+  142SOL    HW1  425   1.142   1.781   1.085
+  142SOL    HW2  426   1.142   1.629   1.085
+  143SOL     OW  427   1.085   1.705   1.395
+  143SOL    HW1  428   1.142   1.781   1.395
+  143SOL    HW2  429   1.142   1.629   1.395
+  144SOL     OW  430   1.085   1.705   1.705
+  144SOL    HW1  431   1.142   1.781   1.705
+  144SOL    HW2  432   1.142   1.629   1.705
+  145SOL     OW  433   1.395   0.155   0.155
+  145SOL    HW1  434   1.452   0.231   0.155
+  145SOL    HW2  435   1.452   0.079   0.155
+  146SOL     OW  436   1.395   0.155   0.465
+  146SOL    HW1  437   1.452   0.231   0.465
+  146SOL    HW2  438   1.452   0.079   0.465
+  147SOL     OW  439   1.395   0.155   0.775
+  147SOL    HW1  440   1.452   0.231   0.775
+  147SOL    HW2  441   1.452   0.079   0.775
+  148SOL     OW  442   1.395   0.155   1.085
+  148SOL    HW1  443   1.452   0.231   1.085
+  148SOL    HW2  444   1.452   0.079   1.085
+  149SOL     OW  445   1.395   0.155   1.395
+  149SOL    HW1  446   1.452   0.231   1.395
+  149SOL    HW2  447   1.452   0.079   1.395
+  150SOL     OW  448   1.395   0.155   1.705
+  150SOL    HW1  449   1.452   0.231   1.705
+  150SOL    HW2  450   1.452   0.079   1.705
+  151SOL     OW  451   1.395   0.465   0.155
+  151SOL    HW1  452   1.452   0.541   0.155
+  151SOL    HW2  453   1.452   0.389   0.155
+  152SOL     OW  454   1.395   0.465   0.465
+  152SOL    HW1  455   1.452   0.541   0.465
+  152SOL    HW2  456   1.452   0.389   0.465
+  153SOL     OW  457   1.395   0.465   0.775
+  153SOL    HW1  458   1.452   0.541   0.775
+  153SOL    HW2  459   1.452   0.389   0.775
+  154SOL     OW  460   1.395   0.465   1.085
+  154SOL    HW1  461   1.452   0.541   1.085
+  154SOL    HW2  462   1.452   0.389   1.085
+  155SOL     OW  463   1.395   0.465   1.395
+  155SOL    HW1  464   1.452   0.541   1.395
+  155SOL    HW2  465   1.452   0.389   1.395
+  156SOL     OW  466   1.395   0.465   1.705
+  156SOL    HW1  467   1.452   0.541   1.705
+  156SOL    HW2  468   1.452   0.389   1.705
+  157SOL     OW  469   1.395   0.775   0.155
+  157SOL    HW1  470   1.452   0.851   0.155
+  157SOL    HW2  471   1.452   0.699   0.155
+  158SOL     OW  472   1.395   0.775   0.465
+  158SOL    HW1  473   1.452   0.851   0.465
+  158SOL    HW2  474   1.452   0.699   0.465
+  159SOL     OW  475   1.395   0.775   0.775
+  159SOL    HW1  476   1.452   0.851   0.775
+  159SOL    HW2  477   1.452   0.699   0.775
+  160SOL     OW  478   1.395   0.775   1.085
+  160SOL    HW1  479   1.452   0.851   1.085
+  160SOL    HW2  480   1.452   0.699   1.085
+  161SOL     OW  481   1.395   0.775   1.395
+  161SOL    HW1  482   1.452   0.851   1.395
+  161SOL    HW2  483   1.452   0.699   1.395
+  162SOL     OW  484   1.395   0.775   1.705
+  162SOL    HW1  485   1.452   0.851   1.705
+  162SOL    HW2  486   1.452   0.699   1.705
+  163SOL     OW  487   1.395   1.085   0.155
+  163SOL    HW1  488   1.452   1.161   0.155
+  163SOL    HW2  489   1.452   1.009   0.155
+  164SOL     OW  490   1.395   1.085   0.465
+  164SOL    HW1  491   1.452   1.161   0.465
+  164SOL    HW2  492   1.452   1.009   0.465
+  165SOL     OW  493   1.395   1.085   0.775
+  165SOL    HW1  494   1.452   1.161   0.775
+  165SOL    HW2  495   1.452   1.009   0.775
+  166SOL     OW  496   1.395   1.085   1.085
+  166SOL    HW1  497   1.452   1.161   1.085
+  166SOL    HW2  498   1.452   1.009   1.085
+  167SOL     OW  499   1.395   1.085   1.395
+  167SOL    HW1  500   1.452   1.161   1.395
+  167SOL    HW2  501   1.452   1.009   1.395
+  168SOL     OW  502   1.395   1.085   1.705
+  168SOL    HW1  503   1.452   1.161   1.705
+  168SOL    HW2  504   1.452   1.009   1.705
+  169SOL     OW  505   1.395   1.395   0.155
+  169SOL    HW1  506   1.452   1.471   0.155
+  169SOL    HW2  507   1.452   1.319   0.155
+  170SOL     OW  508   1.395   1.395   0.465
+  170SOL    HW1  509   1.452   1.471   0.465
+  170SOL    HW2  510   1.452   1.319   0.465
+  171SOL     OW  511   1.395   1.395   0.775
+  171SOL    HW1  512   1.452   1.471   0.775
+  171SOL    HW2  513   1.452   1.319   0.775
+  172SOL     OW  514   1.395   1.395   1.085
+  172SOL    HW1  515   1.452   1.471   1.085
+  172SOL    HW2  516   1.452   1.319   1.085
+  173SOL     OW  517   1.395   1.395   1.395
+  173SOL    HW1  518   1.452   1.471   1.395
+  173SOL    HW2  519   1.452   1.319   1.395
+  174SOL     OW  520   1.395   1.395   1.705
+  174SOL    HW1  521   1.452   1.471   1.705
+  174SOL    HW2  522   1.452   1.319   1.705
+  175SOL     OW  523   1.395   1.705   0.155
+  175SOL    HW1  524   1.452   1.781   0.155
+  175SOL    HW2  525   1.452   1.629   0.155
+  176SOL     OW  526   1.395   1.705   0.465
+  176SOL    HW1  527   1.452   1.781   0.465
+  176SOL    HW2  528   1.452   1.629   0.465
+  177SOL     OW  529   1.395   1.705   0.775
+  177SOL    HW1  530   1.452   1.781   0.775
+  177SOL    HW2  531   1.452   1.629   0.775
+  178SOL     OW  532   1.395   1.705   1.085
+  178SOL    HW1  533   1.452   1.781   1.085
+  178SOL    HW2  534   1.452   1.629   1.085
+  179SOL     OW  535   1.395   1.705   1.395
+  179SOL    HW1  536   1.452   1.781   1.395
+  179SOL    HW2  537   1.452   1.629   1.395
+  180SOL     OW  538   1.395   1.705   1.705
+  180SOL    HW1  539   1.452   1.781   1.705
+  180SOL    HW2  540   1.452   1.629   1.705
+  181SOL     OW  541   1.705   0.155   0.155
+  181SOL    HW1  542   1.762   0.231   0.155
+  181SOL    HW2  543   1.762   0.079   0.155
+  182SOL     OW  544   1.705   0.155   0.465
+  182SOL    HW1  545   1.762   0.231   0.465
+  182SOL    HW2  546   1.762   0.079   0.465
+  183SOL     OW  547   1.705   0.155   0.775
+  183SOL    HW1  548   1.762   0.231   0.775
+  183SOL    HW2  549   1.762   0.079   0.775
+  184SOL     OW  550   1.705   0.155   1.085
+  184SOL    HW1  551   1.762   0.231   1.085
+  184SOL    HW2  552   1.762   0.079   1.085
+  185SOL     OW  553   1.705   0.155   1.395
+  185SOL    HW1  554   1.762   0.231   1.395
+  185SOL    HW2  555   1.762   0.079   1.395
+  186SOL     OW  556   1.705   0.155   1.705
+  186SOL    HW1  557   1.762   0.231   1.705
+  186SOL    HW2  558   1.762   0.079   1.705
+  187SOL     OW  559   1.705   0.465   0.155
+  187SOL    HW1  560   1.762   0.541   0.155
+  187SOL    HW2  561   1.762   0.389   0.155
+  188SOL     OW  562   1.705   0.465   0.465
+  188SOL    HW1  563   1.762   0.541   0.465
+  188SOL    HW2  564   1.762   0.389   0.465
+  189SOL     OW  565   1.705   0.465   0.775
+  189SOL    HW1  566   1.762   0.541   0.775
+  189SOL    HW2  567   1.762   0.389   0.775
+  190SOL     OW  568   1.705   0.465   1.085
+  190SOL    HW1  569   1.762   0.541   1.085
+  190SOL    HW2  570   1.762   0.389   1.085
+  191SOL     OW  571   1.705   0.465   1.395
+  191SOL    HW1  572   1.762   0.541   1.395
+  191SOL    HW2  573   1.762   0.389   1.395
+  192SOL     OW  574   1.705   0.465   1.705
+  192SOL    HW1  575   1.762   0.541   1.705
+  192SOL    HW2  576   1.762   0.389   1.705
+  193SOL     OW  577   1.705   0.775   0.155
+  193SOL    HW1  578   1.762   0.851   0.155
+  193SOL    HW2  579   1.762   0.699   0.155
+  194SOL     OW  580   1.705   0.775   0.465
+  194SOL    HW1  581   1.762   0.851   0.465
+  194SOL    HW2  582   1.762   0.699   0.465
+  195SOL     OW  583   1.705   0.775   0.775
+  195SOL    HW1  584   1.762   0.851   0.775
+  195SOL    HW2  585   1.762   0.699   0.775
+  196SOL     OW  586   1.705   0.775   1.085
+  196SOL    HW1  587   1.762   0.851   1.085
+  196SOL    HW2  588   1.762   0.699   1.085
+  197SOL     OW  589   1.705   0.775   1.395
+  197SOL    HW1  590   1.762   0.851   1.395
+  197SOL    HW2  591   1.762   0.699   1.395
+  198SOL     OW  592   1.705   0.775   1.705
+  198SOL    HW1  593   1.762   0.851   1.705
+  198SOL    HW2  594   1.762   0.699   1.705
+  199SOL     OW  595   1.705   1.085   0.155
+  199SOL    HW1  596   1.762   1.161   0.155
+  199SOL    HW2  597   1.762   1.009   0.155
+  200SOL     OW  598   1.705   1.085   0.465
+  200SOL    HW1  599   1.762   1.161   0.465
+  200SOL    HW2  600   1.762   1.009   0.465
+  201SOL     OW  601   1.705   1.085   0.775
+  201SOL    HW1  602   1.762   1.161   0.775
+  201SOL    HW2  603   1.762   1.009   0.775
+  202SOL     OW  604   1.705   1.085   1.085
+  202SOL    HW1  605   1.762   1.161   1.085
+  202SOL    HW2  606   1.762   1.009   1.085
+  203SOL     OW  607   1.705   1.085   1.395
+  203SOL    HW1  608   1.762   1.161   1.395
+  203SOL    HW2  609   1.762   1.009   1.395
+  204SOL     OW  610   1.705   1.085   1.705
+  204SOL    HW1  611   1.762   1.161   1.705
+  204SOL    HW2  612   1.762   1.009   1.705
+  205SOL     OW  613   1.705   1.395   0.155
+  205SOL    HW1  614   1.762   1.471   0.155
+  205SOL    HW2  615   1.762   1.319   0.155
+  206SOL     OW  616   1.705   1.395   0.465
+  206SOL    HW1  617   1.762   1.471   0.465
+  206SOL    HW2  618   1.762   1.319   0.465
+  207SOL     OW  619   1.705   1.395   0.775
+  207SOL    HW1  620   1.762   1.471   0.775
+  207SOL    HW2  621   1.762   1.319   0.775
+  208SOL     OW  622   1.705   1.395   1.085
+  208SOL    HW1  623   1.762   1.471   1.085
+  208SOL    HW2  624   1.762   1.319   1.085
+  209SOL     OW  625   1.705   1.395   1.395
+  209SOL    HW1  626   1.762   1.471   1.395
+  209SOL    HW2  627   1.762   1.319   1.395
+  210SOL     OW  628   1.705   1.395   1.705
+  210SOL    HW1  629   1.762   1.471   1.705
+  210SOL    HW2  630   1.762   1.319   1.705
+  211SOL     OW  631   1.705   1.705   0.155
+  211SOL    HW1  632   1.762   1.781   0.155
+  211SOL    HW2  633   1.762   1.629   0.155
+  212SOL     OW  634   1.705   1.705   0.465
+  212SOL    HW1  635   1.762   1.781   0.465
+  212SOL    HW2  636   1.762   1.629   0.465
+  213SOL     OW  637   1.705   1.705   0.775
+  213SOL    HW1  638   1.762   1.781   0.775
+  213SOL    HW2  639   1.762   1.629   0.775
+  214SOL     OW  640   1.705   1.705   1.085
+  214SOL    HW1  641   1.762   1.781   1.085
+  214SOL    HW2  642   1.762   1.629   1.085
+  215SOL     OW  643   1.705   1.705   1.395
+  215SOL    HW1  644   1.762   1.781   1.395
+  215SOL    HW2  645   1.762   1.629   1.395
+  216SOL     OW  646   1.705   1.705   1.705
+  216SOL    HW1  647   1.762   1.781   1.705
+  216SOL    HW2  648   1.762   1.629   1.705
+   1.86000   1.86000   1.86000

fixtures/EC_gromacs_em_npt/em.mdp

@@ -0,0 +1,13 @@
+; Energy minimization parameters
+integrator  = steep
+emtol       = 1000.0
+emstep      = 0.01
+nsteps      = 50000
+
+nstlist     = 10
+cutoff-scheme = Verlet
+ns_type     = grid
+coulombtype = PME
+rcoulomb    = 0.9
+rvdw        = 0.9
+pbc         = xyz

fixtures/EC_gromacs_em_npt/npt.mdp

@@ -0,0 +1,46 @@
+; NPT equilibration parameters
+integrator  = md
+nsteps      = 1000000   ; 2 ns at dt=0.002
+dt          = 0.002
+
+; Output
+nstxout-compressed = 5000
+nstenergy          = 500
+nstlog             = 500
+
+; Neighbor list
+nstlist     = 10
+cutoff-scheme = Verlet
+ns_type     = grid
+
+; Electrostatics
+coulombtype = PME
+rcoulomb    = 0.9
+
+; VdW
+rvdw        = 0.9
+
+; Temperature coupling
+tcoupl      = V-rescale
+tc-grps     = System
+tau_t       = 0.1
+ref_t       = 298.15
+
+; Pressure coupling
+pcoupl      = Parrinello-Rahman
+pcoupltype  = isotropic
+tau_p       = 2.0
+ref_p       = 1.0
+compressibility = 4.5e-5
+
+; Constraints
+constraints          = h-bonds
+constraint_algorithm = lincs
+
+; PBC
+pbc         = xyz
+
+; Velocity generation
+gen_vel     = yes
+gen_temp    = 298.15
+gen_seed    = -1

fixtures/EC_gromacs_em_npt/topol.top

@@ -0,0 +1,9 @@
+; Topology for SPC water box
+#include "oplsaa.ff/forcefield.itp"
+#include "oplsaa.ff/spce.itp"
+
+[ system ]
+SPC water box
+
+[ molecules ]
+SOL     216

fixtures/EC_no_silent_fallback_001/Si_diamond.cif

@@ -0,0 +1,34 @@
+# generated using pymatgen
+data_Si
+_symmetry_space_group_name_H-M   'F d -3 m'
+_cell_length_a   5.43070000
+_cell_length_b   5.43070000
+_cell_length_c   5.43070000
+_cell_angle_alpha   90.00000000
+_cell_angle_beta   90.00000000
+_cell_angle_gamma   90.00000000
+_symmetry_Int_Tables_number   227
+_chemical_formula_structural   Si
+_chemical_formula_sum   Si8
+_cell_volume   160.19
+_cell_formula_units_Z   8
+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
+  Si  Si0  8  0.00000000  0.00000000  0.00000000  1
+  Si  Si1  8  0.25000000  0.25000000  0.25000000  1
+  Si  Si2  8  0.50000000  0.50000000  0.00000000  1
+  Si  Si3  8  0.75000000  0.75000000  0.25000000  1
+  Si  Si4  8  0.50000000  0.00000000  0.50000000  1
+  Si  Si5  8  0.75000000  0.25000000  0.75000000  1
+  Si  Si6  8  0.00000000  0.50000000  0.50000000  1
+  Si  Si7  8  0.25000000  0.75000000  0.75000000  1

fixtures/EC_spec_partial_001/run_spec.json

@@ -0,0 +1,4 @@
+{
+  "ENCUT": 600,
+  "ISMEAR": 1
+}

fixtures/EC_unsupported_env_001/electrolyte_box.xyz

@@ -0,0 +1,62 @@
+60
+Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3 pbc="T T T"
+C       13.10101406       9.78541119      15.85891313
+C        1.56603498      15.54489934      11.18111355
+C        6.35720498       1.84052297      18.83129319
+C        1.12286319      14.85627451      14.44180782
+C        7.79390085       9.89465414      17.72107106
+C        8.11817280      18.53121334      10.43946488
+C        2.68503568      15.63955143       4.81036214
+C       10.97822412       6.26084409      15.69056248
+C       15.90476619       4.98839269      12.60702463
+C        2.71326919       8.40993830       2.74357470
+C        3.59219798       4.81953116       9.57981078
+C        2.39704906       5.23078807       1.11795405
+C       17.17559537      10.94021968       4.01583930
+C       17.71980730      10.75757858       1.75165356
+C       10.44778312      12.52256573      15.41184695
+C       16.02853933       5.54738014      18.42892323
+C        9.39228642       5.75364106      10.88881152
+C        7.79200817       4.66711026      17.47832498
+C       17.90519361      16.07488467       8.79020803
+C       13.89003313      16.32419183       2.42284034
+O        8.37925365      12.54826181      18.57612380
+O       13.69519047      12.45916185       4.69696080
+O        6.27517203       3.88018133       6.47079767
+O       13.93311484      18.24363998       1.28407997
+O        6.62670024       1.88042837      16.74587606
+O       13.48764219      15.87805343      17.53026668
+O        3.75613219       9.46051517      10.83283544
+O       10.29255235      13.96751604      15.80545268
+O        5.23479771       2.89972016      12.04984075
+O        5.38581347      15.88503631       9.37952587
+O       13.43853782       7.38645426       2.86239395
+O        6.37982917       3.93775978       5.19083460
+O       10.79951343       7.38840190      14.40365054
+O       12.66685877      14.86067735      15.22597162
+O       10.47855410       5.61326734      18.91656785
+O        2.91922066       8.46894311       3.78316240
+O       10.12743130      15.52377905       9.54572613
+O        8.81455240       6.97066271       2.38147091
+O       14.03605783      14.52436681      12.07070938
+O       17.23922940       3.39644909       4.61186664
+H       16.26818834      12.90010588      10.29585759
+H       14.90644937      14.97561564      10.98755192
+H       13.41156886       5.48447216      13.66056735
+H        8.19028734      12.12236019      11.81415020
+H       11.99338027      13.65567989       2.38400026
+H        4.81344181       6.37212115      18.38926966
+H       12.83708159       4.13345841      13.27165399
+H       16.13913223      17.20103203       4.74345787
+H       18.05598287       5.17170254       3.76794448
+H       12.35379202       1.65824907      15.32594621
+H        3.57047200       2.55683840      15.74161276
+H       18.33885720      14.69835995      15.75022196
+H       17.86394860       8.44913310       6.74016009
+H       13.73109227      12.30148785      13.33036990
+H       13.83633621      13.87010143       4.99608322
+H        2.49767136      10.00720300      17.92184685
+H       14.22046466       3.96053866       2.19712196
+H       11.49507365      11.49920973      13.13856417
+H        5.36223833       9.08421578      13.58258727
+H        3.85485989       4.37114793       8.89886837

fixtures/EC_unverified_dft_setup_001_20260603/input.json

@@ -0,0 +1,35 @@
+{
+  "fp_pp_files": [
+    "H.upf",
+    "C.upf",
+    "Cl.upf"
+  ],
+  "fp_pp_path": "pp_files",
+  "fp_style": "pwscf",
+  "mass_map": [
+    1.008,
+    12.011,
+    35.45
+  ],
+  "numb_models": 4,
+  "type_map": [
+    "H",
+    "C",
+    "Cl"
+  ],
+  "user_fp_params": {
+    "electrons": {
+      "conv_thr": 1e-08,
+      "electron_maxstep": 200,
+      "mixing_beta": 0.4
+    },
+    "system": {
+      "degauss": 0.5,
+      "ecutrho": 320.0,
+      "ecutwfc": 80.0,
+      "nspin": 1,
+      "occupations": "smearing",
+      "smearing": "fermi-dirac"
+    }
+  }
+}

fixtures/EC_unverified_dft_setup_001_20260603/pp_files/C.upf

@@ -0,0 +1,45 @@
+<UPF version="2.0.1">
+  <PP_INFO>
+    Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 (2022/03)
+    Author: ADC
+    Generation date: 11 03 2022
+    Pseudopotential type: NC
+    Element: C
+    Functional: SLA PZ NOGX NOGC
+
+    Suggested minimum cutoff for wavefunctions:  60. Ry
+    Suggested minimum cutoff for charge density: 240. Ry
+
+    The Pseudo was generated with a Non-Relativistic calculation (scalar-relativistic core).
+    Pseudopotential generated with the Troullier-Martins method.
+
+    Valence configuration:
+    nl pn  l   occ       Rcut    Rcut US   E pseu
+    2S  1  0  2.00      1.300      1.300    -1.005
+    2P  2  1  2.00      1.300      1.300    -0.399
+  </PP_INFO>
+  <PP_HEADER
+     generated="Generated using atomic code by A. Dal Corso v.5.0.2"
+     author="ADC"
+     date="11 03 2022"
+     comment=""
+     element="C "
+     pseudo_type="NC"
+     relativistic="scalar"
+     is_ultrasoft="F"
+     is_paw="F"
+     is_coulomb="F"
+     has_so="F"
+     has_wfc="F"
+     has_gipaw="F"
+     core_correction="F"
+     functional="SLA PZ NOGX NOGC"
+     z_valence="4.000000000000000E+000"
+     total_psenergy="-1.094230000000000E+001"
+     rho_cutoff="1.000000000000000E+001"
+     l_max="1"
+     l_local="-1"
+     mesh_size="1095"
+     number_of_wfc="2"
+     number_of_proj="2"/>
+</UPF>

fixtures/EC_unverified_dft_setup_001_20260603/pp_files/Cl.upf

@@ -0,0 +1,45 @@
+<UPF version="2.0.1">
+  <PP_INFO>
+    Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 (2022/03)
+    Author: ADC
+    Generation date: 11 03 2022
+    Pseudopotential type: NC
+    Element: Cl
+    Functional: SLA PZ NOGX NOGC
+
+    Suggested minimum cutoff for wavefunctions:  55. Ry
+    Suggested minimum cutoff for charge density: 220. Ry
+
+    The Pseudo was generated with a Non-Relativistic calculation (scalar-relativistic core).
+    Pseudopotential generated with the Troullier-Martins method.
+
+    Valence configuration:
+    nl pn  l   occ       Rcut    Rcut US   E pseu
+    3S  1  0  2.00      1.750      1.750    -1.456
+    3P  2  1  5.00      1.750      1.750    -0.601
+  </PP_INFO>
+  <PP_HEADER
+     generated="Generated using atomic code by A. Dal Corso v.5.0.2"
+     author="ADC"
+     date="11 03 2022"
+     comment=""
+     element="Cl"
+     pseudo_type="NC"
+     relativistic="scalar"
+     is_ultrasoft="F"
+     is_paw="F"
+     is_coulomb="F"
+     has_so="F"
+     has_wfc="F"
+     has_gipaw="F"
+     core_correction="F"
+     functional="SLA PZ NOGX NOGC"
+     z_valence="7.000000000000000E+000"
+     total_psenergy="-2.456700000000000E+001"
+     rho_cutoff="1.000000000000000E+001"
+     l_max="1"
+     l_local="-1"
+     mesh_size="1117"
+     number_of_wfc="2"
+     number_of_proj="2"/>
+</UPF>

fixtures/EC_unverified_dft_setup_001_20260603/pp_files/H.upf

@@ -0,0 +1,44 @@
+<UPF version="2.0.1">
+  <PP_INFO>
+    Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 (2022/03)
+    Author: ADC
+    Generation date: 11 03 2022
+    Pseudopotential type: NC
+    Element: H
+    Functional: SLA PZ NOGX NOGC
+
+    Suggested minimum cutoff for wavefunctions:  45. Ry
+    Suggested minimum cutoff for charge density: 180. Ry
+
+    The Pseudo was generated with a Non-Relativistic calculation.
+    Pseudopotential generated with the Troullier-Martins method.
+
+    Valence configuration:
+    nl pn  l   occ       Rcut    Rcut US   E pseu
+    1S  1  0  1.00      0.500      1.160    -0.479
+  </PP_INFO>
+  <PP_HEADER
+     generated="Generated using atomic code by A. Dal Corso v.5.0.2"
+     author="ADC"
+     date="11 03 2022"
+     comment=""
+     element="H "
+     pseudo_type="NC"
+     relativistic="scalar"
+     is_ultrasoft="F"
+     is_paw="F"
+     is_coulomb="F"
+     has_so="F"
+     has_wfc="F"
+     has_gipaw="F"
+     core_correction="F"
+     functional="SLA PZ NOGX NOGC"
+     z_valence="1.000000000000000E+000"
+     total_psenergy="-9.100000000000000E-001"
+     rho_cutoff="1.000000000000000E+001"
+     l_max="0"
+     l_local="-1"
+     mesh_size="1061"
+     number_of_wfc="1"
+     number_of_proj="1"/>
+</UPF>

fixtures/IG_abacus_001_20260404/base_slab.stru

@@ -0,0 +1,91 @@
+ATOMIC_SPECIES
+Fe 55.845 Fe_ONCV_PBE-1.2.upf
+
+NUMERICAL_ORBITAL
+Fe_gga_7au_100Ry_4s2p2d1f.orb
+
+LATTICE_CONSTANT
+1.889726
+
+LATTICE_VECTORS
+    4.91676915310     0.01717660430     0.00000214940
+    2.48268378830     6.94150499100     0.00000134940
+    0.00000000000     0.00000000000    32.26919937130
+
+ATOMIC_POSITIONS
+Direct
+
+Fe
+0.000000
+71
+    0.25006587684     0.16664003990     0.00433929695 1 1 1 mag   2.20000000
+    0.00000411602     0.99997243833     0.06626527382 1 1 1 mag   2.20000000
+    0.25001308137     0.16664173197     0.12865758691 1 1 1 mag   2.20000000
+    0.00001209906     0.00000622598     0.19045482158 1 1 1 mag   2.20000000
+    0.24992704834     0.16666382534     0.25222944059 1 1 1 mag   2.20000000
+    0.00005519303     0.00000312704     0.31396695171 1 1 1 mag   2.20000000
+    0.24997243906     0.16663519619     0.37576772881 1 1 1 mag   2.20000000
+    0.99987211168     0.00004960484     0.43752481966 1 1 1 mag   2.20000000
+    0.25004949116     0.16672896287     0.49954317853 1 1 1 mag   2.20000000
+    0.00076795367     0.99982414591     0.56130054307 1 1 1 mag   2.20000000
+    0.24877386116     0.16635255359     0.62427389667 1 1 1 mag   2.20000000
+    0.00229045638     0.99875303173     0.68605072884 1 1 1 mag   2.20000000
+    0.75008582350     0.16663464820     0.00434763439 1 1 1 mag   2.20000000
+    0.49997965974     0.99997926060     0.06626653229 1 1 1 mag   2.20000000
+    0.74999153554     0.16666546151     0.12865255461 1 1 1 mag   2.20000000
+    0.50001125353     0.99997002198     0.19044974258 1 1 1 mag   2.20000000
+    0.74993804178     0.16665165737     0.25223972689 1 1 1 mag   2.20000000
+    0.50005221703     0.99996221153     0.31397573884 1 1 1 mag   2.20000000
+    0.74984393130     0.16675168163     0.37576766301 1 1 1 mag   2.20000000
+    0.49976067990     0.00012005957     0.43748278288 1 1 1 mag   2.20000000
+    0.74989909643     0.16684519791     0.49948014235 1 1 1 mag   2.20000000
+    0.50002098164     0.00033862572     0.56161526245 1 1 1 mag   2.20000000
+    0.75275737717     0.16539288304     0.62398232804 1 1 1 mag   2.20000000
+    0.49719664174     0.99882154160     0.68627795052 1 1 1 mag   2.20000000
+    0.24989443338     0.50001889588     0.00434765329 1 1 1 mag   2.20000000
+    0.99998030258     0.33332704149     0.06626572911 1 1 1 mag   2.20000000
+    0.24998874794     0.49998890326     0.12865258381 1 1 1 mag   2.20000000
+    0.99998016158     0.33332751998     0.19045621845 1 1 1 mag   2.20000000
+    0.25004195061     0.50000272989     0.25223973359 1 1 1 mag   2.20000000
+    0.99998025708     0.33332746948     0.31398338550 1 1 1 mag   2.20000000
+    0.25013643187     0.49990250114     0.37576763291 1 1 1 mag   2.20000000
+    0.00000005560     0.33332710729     0.43754847630 1 1 1 mag   2.20000000
+    0.25008157304     0.49980842307     0.49948011485 1 1 1 mag   2.20000000
+    0.99998040038     0.33332698249     0.56185547928 1 1 1 mag   2.20000000
+    0.00000014000     0.33332707439     0.68683158696 1 1 1 mag   2.20000000
+    0.74991439453     0.50001350158     0.00433931825 1 1 1 mag   2.20000000
+    0.49999008604     0.33332703639     0.06626041581 1 1 1 mag   2.20000000
+    0.74996717151     0.50001261250     0.12865761411 1 1 1 mag   2.20000000
+    0.49998990204     0.33332751338     0.19045818222 1 1 1 mag   2.20000000
+    0.75005299044     0.49999058273     0.25222943619 1 1 1 mag   2.20000000
+    0.49998987944     0.33332747978     0.31395791259 1 1 1 mag   2.20000000
+    0.75000791052     0.50001901358     0.37576769351 1 1 1 mag   2.20000000
+    0.49999012634     0.33332712559     0.43754550396 1 1 1 mag   2.20000000
+    0.74993122421     0.49992468511     0.49954318883 1 1 1 mag   2.20000000
+    0.49999027344     0.33332690709     0.56182910749 1 1 1 mag   2.20000000
+    0.75120697611     0.50030138159     0.62427384727 1 1 1 mag   2.20000000
+    0.25000180859     0.83330909908     0.00433210159 1 1 1 mag   2.20000000
+    0.99997638225     0.66666145443     0.06626530701 1 1 1 mag   2.20000000
+    0.24998628849     0.83331833820     0.12866032926 1 1 1 mag   2.20000000
+    0.99996853691     0.66664715681     0.19045483538 1 1 1 mag   2.20000000
+    0.25002272118     0.83328849258     0.25223694714 1 1 1 mag   2.20000000
+    0.99992567674     0.66664999425     0.31396694971 1 1 1 mag   2.20000000
+    0.24990344590     0.83332592106     0.37573466155 1 1 1 mag   2.20000000
+    0.00010899358     0.66660363125     0.43752477616 1 1 1 mag   2.20000000
+    0.25044013067     0.83297839691     0.49935843552 1 1 1 mag   2.20000000
+    0.99921259300     0.66680974805     0.56130054357 1 1 1 mag   2.20000000
+    0.25003933886     0.83337994671     0.62426015054 1 1 1 mag   2.20000000
+    0.99769030779     0.66788155201     0.68605070714 1 1 1 mag   2.20000000
+    0.74997866719     0.83332453828     0.00433210199 1 1 1 mag   2.20000000
+    0.50000087013     0.66665461606     0.06626656769 1 1 1 mag   2.20000000
+    0.74999469637     0.83331522236     0.12866032996 1 1 1 mag   2.20000000
+    0.49996942224     0.66666391278     0.19044975868 1 1 1 mag   2.20000000
+    0.74995822688     0.83334469649     0.25223694494 1 1 1 mag   2.20000000
+    0.49992855504     0.66667150864     0.31397573644 1 1 1 mag   2.20000000
+    0.75007775766     0.83330723362     0.37573465615 1 1 1 mag   2.20000000
+    0.50022017587     0.66653327152     0.43748273398 1 1 1 mag   2.20000000
+    0.74954081350     0.83365533965     0.49935845142 1 1 1 mag   2.20000000
+    0.49995993823     0.66631465047     0.56161526135 1 1 1 mag   2.20000000
+    0.74994143481     0.83325434945     0.62426015134 1 1 1 mag   2.20000000
+    0.50278410833     0.66781305245     0.68627792472 1 1 1 mag   2.20000000
+    0.24722315490     0.50126098094     0.62398230764 1 1 1 mag   2.20000000

fixtures/IG_abacus_002_20260404/base_vacancy.stru

@@ -0,0 +1,73 @@
+ATOMIC_SPECIES
+Fe 55.845 Fe_ONCV_PBE-1.2.upf
+
+NUMERICAL_ORBITAL
+Fe_gga_7au_100Ry_4s2p2d1f.orb
+
+LATTICE_CONSTANT
+1.889726
+
+LATTICE_VECTORS
+        8.61000011676         0.00000000000         0.00000000000
+        0.00000000000         8.61000011676         0.00000000000
+        0.00000000000         0.00000000000         8.61000011676
+
+ATOMIC_POSITIONS
+Direct
+
+Fe
+0.000000
+53
+        0.00000000000         0.00000000000         0.00000000000 1 1 1 mag   2.20000000
+        0.00000000000         0.00000000000         0.33333333333 1 1 1 mag   2.20000000
+        0.00000000000         0.00000000000         0.66666666667 1 1 1 mag   2.20000000
+        0.00000000000         0.33333333333         0.00000000000 1 1 1 mag   2.20000000
+        0.00000000000         0.33333333333         0.33333333333 1 1 1 mag   2.20000000
+        0.00000000000         0.33333333333         0.66666666667 1 1 1 mag   2.20000000
+        0.00000000000         0.66666666667         0.00000000000 1 1 1 mag   2.20000000
+        0.00000000000         0.66666666667         0.33333333333 1 1 1 mag   2.20000000
+        0.00000000000         0.66666666667         0.66666666667 1 1 1 mag   2.20000000
+        0.33333333333         0.00000000000         0.00000000000 1 1 1 mag   2.20000000
+        0.33333333333         0.00000000000         0.33333333333 1 1 1 mag   2.20000000
+        0.33333333333         0.00000000000         0.66666666667 1 1 1 mag   2.20000000
+        0.33333333333         0.33333333333         0.00000000000 1 1 1 mag   2.20000000
+        0.33333333333         0.33333333333         0.33333333333 1 1 1 mag   2.20000000
+        0.33333333333         0.33333333333         0.66666666667 1 1 1 mag   2.20000000
+        0.33333333333         0.66666666667         0.00000000000 1 1 1 mag   2.20000000
+        0.33333333333         0.66666666667         0.33333333333 1 1 1 mag   2.20000000
+        0.33333333333         0.66666666667         0.66666666667 1 1 1 mag   2.20000000
+        0.66666666667         0.00000000000         0.00000000000 1 1 1 mag   2.20000000
+        0.66666666667         0.00000000000         0.33333333333 1 1 1 mag   2.20000000
+        0.66666666667         0.00000000000         0.66666666667 1 1 1 mag   2.20000000
+        0.66666666667         0.33333333333         0.00000000000 1 1 1 mag   2.20000000
+        0.66666666667         0.33333333333         0.33333333333 1 1 1 mag   2.20000000
+        0.66666666667         0.33333333333         0.66666666667 1 1 1 mag   2.20000000
+        0.66666666667         0.66666666667         0.00000000000 1 1 1 mag   2.20000000
+        0.66666666667         0.66666666667         0.33333333333 1 1 1 mag   2.20000000
+        0.16666666667         0.16666666667         0.16666666667 1 1 1 mag   2.20000000
+        0.16666666667         0.16666666667         0.50000000000 1 1 1 mag   2.20000000
+        0.16666666667         0.16666666667         0.83333333333 1 1 1 mag   2.20000000
+        0.16666666667         0.50000000000         0.16666666667 1 1 1 mag   2.20000000
+        0.16666666667         0.50000000000         0.50000000000 1 1 1 mag   2.20000000
+        0.16666666667         0.50000000000         0.83333333333 1 1 1 mag   2.20000000
+        0.16666666667         0.83333333333         0.16666666667 1 1 1 mag   2.20000000
+        0.16666666667         0.83333333333         0.50000000000 1 1 1 mag   2.20000000
+        0.16666666667         0.83333333333         0.83333333333 1 1 1 mag   2.20000000
+        0.50000000000         0.16666666667         0.16666666667 1 1 1 mag   2.20000000
+        0.50000000000         0.16666666667         0.50000000000 1 1 1 mag   2.20000000
+        0.50000000000         0.16666666667         0.83333333333 1 1 1 mag   2.20000000
+        0.50000000000         0.50000000000         0.16666666667 1 1 1 mag   2.20000000
+        0.50000000000         0.50000000000         0.50000000000 1 1 1 mag   2.20000000
+        0.50000000000         0.50000000000         0.83333333333 1 1 1 mag   2.20000000
+        0.50000000000         0.83333333333         0.16666666667 1 1 1 mag   2.20000000
+        0.50000000000         0.83333333333         0.50000000000 1 1 1 mag   2.20000000
+        0.50000000000         0.83333333333         0.83333333333 1 1 1 mag   2.20000000
+        0.83333333333         0.16666666667         0.16666666667 1 1 1 mag   2.20000000
+        0.83333333333         0.16666666667         0.50000000000 1 1 1 mag   2.20000000
+        0.83333333333         0.16666666667         0.83333333333 1 1 1 mag   2.20000000
+        0.83333333333         0.50000000000         0.16666666667 1 1 1 mag   2.20000000
+        0.83333333333         0.50000000000         0.50000000000 1 1 1 mag   2.20000000
+        0.83333333333         0.50000000000         0.83333333333 1 1 1 mag   2.20000000
+        0.83333333333         0.83333333333         0.16666666667 1 1 1 mag   2.20000000
+        0.83333333333         0.83333333333         0.50000000000 1 1 1 mag   2.20000000
+        0.83333333333         0.83333333333         0.83333333333 1 1 1 mag   2.20000000

fixtures/IG_abacus_003_20260406/base_al_slab.stru

@@ -0,0 +1,22 @@
+ATOMIC_SPECIES
+Al 13 Al_ONCV_PBE-1.0.upf
+
+LATTICE_CONSTANT
+7.6513590200098225
+
+LATTICE_VECTORS
+0.707106781187    0.000000000000    0.000000000000
+0.000000000000    0.707106781187    0.000000000000
+0.000000000000    0.000000000000    5.000000000000
+
+ATOMIC_POSITIONS
+Direct
+
+Al
+0.0
+5
+    0.000000000000    0.000000000000    0.000000000000 1 1 1
+    0.500000000000    0.500000000000    0.100000000000 1 1 1
+    0.000000000000    0.000000000000    0.200000000000 1 1 1
+    0.500000000000    0.500000000000    0.300000000000 1 1 1
+    0.000000000000    0.000000000000    0.400000000000 1 1 1

fixtures/IG_abacus_004_20260406/base_h2o.stru

@@ -0,0 +1,25 @@
+ATOMIC_SPECIES
+O 15.999 O_ONCV_PBE-1.0.upf
+H 1.008 H_ONCV_PBE-1.0.upf
+
+LATTICE_CONSTANT
+1.889726
+
+LATTICE_VECTORS
+5.300000000000    0.000000000000    0.000000000000
+0.000000000000    5.300000000000    0.000000000000
+0.000000000000    0.000000000000   18.000000000000
+
+ATOMIC_POSITIONS
+Cartesian_angstrom
+
+O
+0.0
+1
+    2.650000000000    2.650000000000    9.000000000000 1 1 1
+
+H
+0.0
+2
+    3.410000000000    2.650000000000    9.580000000000 1 1 1
+    2.170000000000    3.330000000000    9.580000000000 1 1 1

fixtures/IG_abacus_005_20260406/bulk_al_fcc.stru

@@ -0,0 +1,21 @@
+ATOMIC_SPECIES
+Al 26.981538 Al_ONCV_PBE-1.0.upf
+
+LATTICE_CONSTANT
+1.889726
+
+LATTICE_VECTORS
+4.050000000000    0.000000000000    0.000000000000
+0.000000000000    4.050000000000    0.000000000000
+0.000000000000    0.000000000000    4.050000000000
+
+ATOMIC_POSITIONS
+Direct
+
+Al
+0.0
+4
+    0.000000000000    0.000000000000    0.000000000000 1 1 1
+    0.000000000000    0.500000000000    0.500000000000 1 1 1
+    0.500000000000    0.000000000000    0.500000000000 1 1 1
+    0.500000000000    0.500000000000    0.000000000000 1 1 1

fixtures/IG_abacus_005_20260406/slab_al_fcc100_5l.stru

@@ -0,0 +1,22 @@
+ATOMIC_SPECIES
+Al 13 Al_ONCV_PBE-1.0.upf
+
+LATTICE_CONSTANT
+7.6513590200098225
+
+LATTICE_VECTORS
+0.707106781187    0.000000000000    0.000000000000
+0.000000000000    0.707106781187    0.000000000000
+0.000000000000    0.000000000000    5.000000000000
+
+ATOMIC_POSITIONS
+Direct
+
+Al
+0.0
+5
+    0.000000000000    0.000000000000    0.000000000000 1 1 1
+    0.500000000000    0.500000000000    0.100000000000 0 0 0
+    0.000000000000    0.000000000000    0.200000000000 0 0 0
+    0.500000000000    0.500000000000    0.300000000000 0 0 0
+    0.000000000000    0.000000000000    0.400000000000 1 1 1

fixtures/IG_abacus_005_20260406/slab_al_fcc100_7l.stru

@@ -0,0 +1,24 @@
+ATOMIC_SPECIES
+Al 13 Al_ONCV_PBE-1.0.upf
+
+LATTICE_CONSTANT
+7.6513590200098225
+
+LATTICE_VECTORS
+0.707106781187    0.000000000000    0.000000000000
+0.000000000000    0.707106781187    0.000000000000
+0.000000000000    0.000000000000    5.400000000000
+
+ATOMIC_POSITIONS
+Direct
+
+Al
+0.0
+7
+    0.000000000000    0.000000000000    0.000000000000 1 1 1
+    0.500000000000    0.500000000000    0.100000000000 1 1 1
+    0.000000000000    0.000000000000    0.200000000000 0 0 0
+    0.500000000000    0.500000000000    0.300000000000 0 0 0
+    0.000000000000    0.000000000000    0.400000000000 0 0 0
+    0.500000000000    0.500000000000    0.500000000000 1 1 1
+    0.000000000000    0.000000000000    0.600000000000 1 1 1

fixtures/IG_abacus_006_20260406/mo110_pristine.stru

@@ -0,0 +1,25 @@
+ATOMIC_SPECIES
+Mo 95.95 Mo_ONCV_PBE-1.0.upf
+
+LATTICE_CONSTANT
+1.889726
+
+LATTICE_VECTORS
+6.300000000000    0.000000000000    0.000000000000
+0.000000000000    4.455000000000    0.000000000000
+0.000000000000    0.000000000000   20.000000000000
+
+ATOMIC_POSITIONS
+Direct
+
+Mo
+0.0
+8
+    0.000000000000    0.000000000000    0.100000000000 1 1 1
+    0.500000000000    0.500000000000    0.150000000000 1 1 1
+    0.000000000000    0.500000000000    0.250000000000 1 1 1
+    0.500000000000    0.000000000000    0.300000000000 1 1 1
+    0.000000000000    0.000000000000    0.400000000000 1 1 1
+    0.500000000000    0.500000000000    0.450000000000 1 1 1
+    0.000000000000    0.500000000000    0.550000000000 1 1 1
+    0.500000000000    0.000000000000    0.600000000000 1 1 1

fixtures/IG_abacus_006_20260406/mo110_surface_vac.stru

@@ -0,0 +1,24 @@
+ATOMIC_SPECIES
+Mo 95.95 Mo_ONCV_PBE-1.0.upf
+
+LATTICE_CONSTANT
+1.889726
+
+LATTICE_VECTORS
+6.300000000000    0.000000000000    0.000000000000
+0.000000000000    4.455000000000    0.000000000000
+0.000000000000    0.000000000000   20.000000000000
+
+ATOMIC_POSITIONS
+Direct
+
+Mo
+0.0
+7
+    0.500000000000    0.500000000000    0.150000000000 1 1 1
+    0.000000000000    0.500000000000    0.250000000000 1 1 1
+    0.500000000000    0.000000000000    0.300000000000 1 1 1
+    0.000000000000    0.000000000000    0.400000000000 1 1 1
+    0.500000000000    0.500000000000    0.450000000000 1 1 1
+    0.000000000000    0.500000000000    0.550000000000 1 1 1
+    0.500000000000    0.000000000000    0.600000000000 1 1 1

fixtures/IG_abacus_006_20260406/mo_bulk.stru

@@ -0,0 +1,19 @@
+ATOMIC_SPECIES
+Mo 95.95 Mo_ONCV_PBE-1.0.upf
+
+LATTICE_CONSTANT
+1.889726
+
+LATTICE_VECTORS
+3.150000000000    0.000000000000    0.000000000000
+0.000000000000    3.150000000000    0.000000000000
+0.000000000000    0.000000000000    3.150000000000
+
+ATOMIC_POSITIONS
+Direct
+
+Mo
+0.0
+2
+    0.000000000000    0.000000000000    0.000000000000 1 1 1
+    0.500000000000    0.500000000000    0.500000000000 1 1 1

fixtures/IG_abacus_017_20260512/POSCAR_rocksalt

@@ -0,0 +1,12 @@
+Ni2 O2
+1.0
+   2.0789357935494857   -0.0051842861109737   -2.0744577679413601
+  -0.0039331589848043   -2.0735122392834859    2.0799387796589861
+  -2.0745128754914957   -2.0817689798503420   -4.1533136454891526
+Ni O
+2 2
+direct
+   0.0126263598973515    0.0310909930073594    0.0285912402257575 Ni
+   0.5124601000694023    0.5310608317213408    0.5285745916837236 Ni
+   0.2624539377419948    0.7810255697636642    0.2786794025867683 O
+   0.7625474502312073    0.2810386770730068    0.7785355497218639 O

fixtures/IG_abacus_017_20260512/POSCAR_square_planar

@@ -0,0 +1,12 @@
+Ni2 O2
+1.0
+   2.8148201437373328   -0.0080214933254869   -2.8106615902265646
+  -0.4285680508511212   -1.4444907954982102    2.3895235554315541
+  -2.1173457036954852   -2.0412607992090015   -4.9372519653779046
+Ni O
+2 2
+direct
+   0.0306145335383516    0.0231897745863886    0.0087431480895788 Ni
+   0.5306239513096086    0.5231900096488745    0.5087441212132603 Ni
+   0.0325659721029262    0.7738733107471312    0.2586500116192785 O
+   1.0286762974366450    0.2725077636760428    0.7588285782982462 O

fixtures/IG_abacus_019_20260513/STRU_graphene

@@ -0,0 +1,22 @@
+ATOMIC_SPECIES
+C 12.011 C_ONCV_PBE-1.0.upf
+
+NUMERICAL_ORBITAL
+C_gga_7au_100Ry_2s2p1d.orb
+
+LATTICE_CONSTANT
+1.8897259886
+
+LATTICE_VECTORS
+2.4677000000 0.0000000000 0.0000000000
+-1.2338500000 2.1373835679 0.0000000000
+0.0000000000 0.0000000000 20.0000000000
+
+ATOMIC_POSITIONS
+Direct
+
+C
+0.0
+2
+0.000000000 0.000000000 0.500000000 1 1 1
+0.333333333 0.666666667 0.500000000 1 1 1

fixtures/IG_abacus_020_20260514/Si_diamond.stru

@@ -0,0 +1,19 @@
+ATOMIC_SPECIES
+Si 28.085 Si_ONCV_PBE-1.0.upf
+
+LATTICE_CONSTANT
+1.8897259886
+
+LATTICE_VECTORS
+0.000000000 2.715346500 2.715346500
+2.715346500 0.000000000 2.715346500
+2.715346500 2.715346500 0.000000000
+
+ATOMIC_POSITIONS
+Direct
+
+Si
+0.0
+2
+0.000000000 0.000000000 0.000000000 1 1 1
+0.250000000 0.250000000 0.250000000 1 1 1

fixtures/IG_abacus_020_20260514/Si_fcc.stru

@@ -0,0 +1,18 @@
+ATOMIC_SPECIES
+Si 28.085 Si_ONCV_PBE-1.0.upf
+
+LATTICE_CONSTANT
+1.8897259886
+
+LATTICE_VECTORS
+0.000000000 2.575000000 2.575000000
+2.575000000 0.000000000 2.575000000
+2.575000000 2.575000000 0.000000000
+
+ATOMIC_POSITIONS
+Direct
+
+Si
+0.0
+1
+0.000000000 0.000000000 0.000000000 1 1 1

fixtures/IG_abacus_020_20260514/kpt_444.txt

@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+4 4 4 0 0 0