CrB₂: independent computed reference
NOMAD composition B2Cr. This is one independent computed entry, with no selected superconducting result, physical sample or material-state association.
Open NOMAD entryReported archive method
| Software | VASP 5.3.2Archive field source
|
|---|---|
| Electronic method | DFT, PBE (GGA_C_PBE + GGA_X_PBE)Archive field source
|
| Reported k mesh | Gamma-centered, 14 × 14 × 11Archive field source
Reported mesh; not independently proven integration or convergence. |
| Reported mesh points | 2156Archive field source
|
| Basis and core treatment | plane waves; pseudopotentialArchive field source
|
| Source workflow | Cell-shape optimization (cell_shape), 3 reported stepsArchive field source
|
Mesh and workflow flags are reported metadata. Independent numerical convergence and a validated final geometry have not been established.
Input and output structure references
Workflow input system 0 and calculation-linked output system 2 differ. Workflow result calculation 2 references method 0 and system 2.
Projection 2 compacts the selected original system 2 to response array index 0. Original archive indices are preserved in the field pointers. Raw coordinate arrays remain unit-unresolved source metadata.
Input: #/run/0/system/0
Calculation: #/run/0/calculation/2
Output: #/run/0/system/2
Original input settings, partial source
Only complete INCAR and parameters subtrees inside a 2 MiB prefix were checked. The whole XML is incomplete; the final calculation was not inspected.
| Native tag | Exact source value | Type / unit / definition |
|---|---|---|
| EDIFF | 0.00010000Native input sourceInput metadata in the incomplete source prefix. Present in parameters. Native SCF stopping parameter. Its eV unit is documented for this native tag; legacy archive units remain unresolved.
| eVNative-tag documentation |
| ISPIN | 2Native input sourceInput metadata in the incomplete source prefix. Present in incar and parameters. Original input integer. It does not establish magnetic order or a measured magnetic state.
| Integer code |
| LSORBIT | FNative input sourceInput metadata in the incomplete source prefix. Present in parameters. Original logical F; no magnetic-order or experimental interpretation is assigned.
| Logical flag |
| LNONCOLLINEAR | FNative input sourceInput metadata in the incomplete source prefix. Present in parameters. Original logical F, preserved separately from the DOS flag.
| Logical flag |
| ISMEAR | 1Native input sourceInput metadata in the incomplete source prefix. Present in incar and parameters. Order 1 is an interpretation of the observed native integer 1 using the documented positive-code rule; it does not establish accuracy, convergence or experimental occupation. Documented native-tag definition: Methfessel-Paxton order 1. Official ISMEAR tag definitionObserved revision ID 37501. Capture kind: rendered page text; original HTML response hash not established. Rendered page text capture SHA-256: 17bab1864685b0797c08d1830a9004a40267321ac5fb3213bd1651e401160a55
| Integer codeMethfessel-Paxton order 1Native-tag documentation |
| SIGMA | 0.20000000Native input sourceInput metadata in the incomplete source prefix. Present in incar and parameters. Native smearing input; no measured temperature is assigned. Documented native-tag definition: Smearing width; unit eV. Official SIGMA tag definitionObserved revision ID 29259. Capture kind: rendered page text; original HTML response hash not established. Rendered page text capture SHA-256: 17bab1864685b0797c08d1830a9004a40267321ac5fb3213bd1651e401160a55
| eVNative-tag documentation |
| PSTRESS | 0.00000000Model input, not Tc pressureNative input sourceInput metadata in the incomplete source prefix. Present in parameters. The literal documented unit is retained without conversion. This remains a model input, not a Tc measurement pressure, applied experimental pressure or ambient-pressure classification. Documented native-tag definition: Pressure/stress-tensor model input; unit kB. Official PSTRESS tag definitionObserved revision ID 25988. Capture kind: rendered page text; original HTML response hash not established. Rendered page text capture SHA-256: 17bab1864685b0797c08d1830a9004a40267321ac5fb3213bd1651e401160a55
| kBNative-tag documentation |
| ENAUG | 535.51400000Native input sourceInput metadata in the incomplete source prefix. Present in parameters. A documented tag definition does not establish that this run used the value as an effective cutoff; behavior depends on PREC. The native row is input metadata. Documented native-tag definition: Augmentation-charge plane-wave cutoff tag; unit eV. Official ENAUG tag definitionObserved revision ID 26953. Capture kind: rendered page text; original HTML response hash not established. Rendered page text capture SHA-256: 17bab1864685b0797c08d1830a9004a40267321ac5fb3213bd1651e401160a55
| eVNative-tag documentation |
Documented tag units and definitions annotate the original inputs. They do not establish legacy archive units or a historical VASP 5.3.2 documentation edition.
ENCUT: not found in the two complete checked blocks. No default, alternate cutoff or absence elsewhere is inferred.
DOS spin flag: normalized archive DOS metadata reports true. This is separate from native ISPIN 2 and does not establish input settings on its own or physical magnetic order.
Native potential labels
| Element | Original label and date string |
|---|---|
| B | PAW_PBE B 06Sep2000 |
| Cr | PAW_PBE Cr 06Sep2000 |
Atomtypes report 2 B and 1 Cr. Dataset labels and valence lexemes are input metadata; POTCAR bytes, hashes, license and availability remain unestablished. These labels do not prove reproduction.
Missing fields and checked scope
- Native ENCUT
- Not found in the two complete checked INCAR and parameters blocks. No default, alternate cutoff or absence elsewhere is established.
- Legacy archive units
- Cutoff, SCF threshold and raw coordinate units remain unresolved. Native EDIFF documentation does not establish legacy NOMAD quantity units.
- POTCAR identity and availability
- Two dataset label/date strings are reported; potential file bytes, hashes, license and availability were not established.
- Source physical pressure and temperature
- Not supplied in the checked archive projections. Native PSTRESS is a model input; its documented kB unit is a separate tag annotation, not a Tc measurement pressure. No experimental 0 GPa or 0 K condition is inferred.
- Full native output and final geometry
- The source capture stops at 2 MiB. The final calculation and a unit-bearing validated final geometry were not checked.
- Reproduction and independent calculation
- No executable/runtime or complete input model was established. No new computation was run; the calculation task remains blocked.
Native spin/occupation inputs supplement the earlier archive-only absence checks. Their source scopes remain separate. No new calculation, canonical promotion, scientific acceptance or ML training approval is granted.
Source identity, capture and remaining units
- Entry:
- 0dTJ0oCkwgt1xEV8EcXKIV8k9Zjq
- Upload:
- 5IvJz3uWTeu7Sgf197BSnw
- Entry hash reported by NOMAD:
- uAYOjF6d_QSs5sjomuNYIJdYxyN1
- Original mainfile locator:
- oqmd/icsd/30416/relaxation/vasprun.xml
- Software build:
- 5.3.2 13Sep12 (build Apr 01 2013 09:32:17) complex serial LinuxIFC
- NOMAD processing version:
- 1.2.0rc1.dev126+g2552cffd2
- Reported last processing:
- 5 June 2023
Captured on 2 October 2026. Selected entry metadata and the entry hash agreed before and after the archive projections. This does not establish an atomic snapshot across projections, historical-summary byte equivalence or current download equivalence.
NOMAD reported the entry published, unembargoed and licensed CC BY 4.0. This page contains selected metadata only; original raw archive, XML and documentation bodies are not redistributed.
Incomplete native prefix SHA-256: 793f7aedb4bf93e31e6b4342cf30747c7d4bbf59cf60f6b1532799c884adc111
- basis cutoff valence
- 5.104630886522039e-17 (unit unresolved)
Archive field source
- Role:
- Reported computation metadata
- Original archive pointer:
- /run/0/method/0/electrons_representation/0/basis_set/0/cutoff
- Projection 1 pointer:
- /data/archive/run/0/method/0/electrons_representation/0/basis_set/0/cutoff
- Response SHA-256:
- a9a522de1805f3652802c30f30d45ccf4b985296b327d831e71b219d24a1a529
Legacy schema definition lookup returned404; raw value retained without assigningJ or convertingeV.
- basis cutoff augmentation
- 8.579880179798759e-17 (unit unresolved)
Archive field source
- Role:
- Reported computation metadata
- Original archive pointer:
- /run/0/method/0/electrons_representation/0/basis_set/1/cutoff
- Projection 1 pointer:
- /data/archive/run/0/method/0/electrons_representation/0/basis_set/1/cutoff
- Response SHA-256:
- a9a522de1805f3652802c30f30d45ccf4b985296b327d831e71b219d24a1a529
Legacy schema definition lookup returned404; raw value retained without assigningJ or convertingeV.
- scf energy change threshold
- 1.602176634e-23 (unit unresolved)
Archive field source
- Role:
- Reported computation metadata
- Original archive pointer:
- /run/0/method/0/scf/threshold_energy_change
- Projection 1 pointer:
- /data/archive/run/0/method/0/scf/threshold_energy_change
- Response SHA-256:
- a9a522de1805f3652802c30f30d45ccf4b985296b327d831e71b219d24a1a529
Raw parameter only; no assigned unit or independent SCF convergence claim.
The native generator version/build/platform matches the archive software version after declared whitespace joining. Its date/time strings establish no timezone, publication time or successful completion.
The additional SIGMA, ENAUG, PSTRESS and ISMEAR definitions were captured as rendered page text. Original HTML response hashes were not established; four direct revision requests returned 403. These annotations do not prove historical edition correspondence or effective run parameter use.
View computational reference metadata (JSON)
Archive fields, native input settings and potential-label rows overlap. They are evidence groups for one entry, not counts of distinct properties or independent experiments. Raw coordinate arrays are unvalidated, unit-unresolved archive metadata.
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