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"a76b06902a2e4962850819003966423f8bd72062ba2b75784acde1413f7200de", "source_prefix_sha256": "793f7aedb4bf93e31e6b4342cf30747c7d4bbf59cf60f6b1532799c884adc111", "column_index_zero_based": 3, "native_field": "valence", "type_source": "original atomtypes field header", "unit": null, "role": "native input atomtype/dataset label metadata" }, { "declared_xml_type": "string", "raw_scalar_text": "PAW_PBE Cr 06Sep2000 ", "raw_scalar_utf8_hex": "5041575f504245204372203036536570323030302020202020202020202020202020202020202020", "element_byte_span_zero_based_half_open": [ 45206, 45253 ], "element_utf8_character_span_zero_based_half_open": [ 45206, 45253 ], "scalar_byte_span_zero_based_half_open": [ 45209, 45249 ], "scalar_utf8_character_span_zero_based_half_open": [ 45209, 45249 ], "literal_element_sha256": "a19b1c8b8a40f549d469a3a94a9efea45f39e002bda5d6bb156bf2197c554712", "source_prefix_sha256": "793f7aedb4bf93e31e6b4342cf30747c7d4bbf59cf60f6b1532799c884adc111", "column_index_zero_based": 4, "native_field": "pseudopotential", "type_source": "original atomtypes field header", "unit": null, "role": "native input atomtype/dataset label metadata" } ] } ], "software_consistency": { "archive_program_version_raw": "5.3.2 13Sep12 (build Apr 01 2013 09:32:17) complex serial LinuxIFC", "native_version_subversion_platform_whitespace_joined": "5.3.2 13Sep12 (build Apr 01 2013 09:32:17) complex serial LinuxIFC", "exact_string_equal_after_declared_whitespace_join": true, "limitation": "Header consistency only; not proof of full file completeness or reproducible runtime." }, "unresolved": [ { "field": "Native ENCUT", "reason": "Not found in the two complete checked INCAR and parameters blocks. No default, alternate cutoff or absence elsewhere is established." }, { "field": "Legacy archive units", "reason": "Cutoff, SCF threshold and raw coordinate units remain unresolved. Native EDIFF documentation does not establish legacy NOMAD quantity units." }, { "field": "POTCAR identity and availability", "reason": "Two dataset label/date strings are reported; potential file bytes, hashes, license and availability were not established." }, { "field": "Source physical pressure and temperature", "reason": "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." }, { "field": "Full native output and final geometry", "reason": "The source capture stops at 2 MiB. The final calculation and a unit-bearing validated final geometry were not checked." }, { "field": "Reproduction and independent calculation", "reason": "No executable/runtime or complete input model was established. No new computation was run; the calculation task remains blocked." } ], "task_boundary": { "run_gate": "NOT_OPEN", "calculation_executed": false, "task_proposals_are_source_facts": false, "source_spin_input_is_magnetic_order": false, "native_PSTRESS_is_Tc_pressure": false, "new_native_unit_assigns_legacy_archive_units": false }, "evidence_overlap": "The 22 selected archive fields, 8 native input settings and 2 potential-label rows overlap. They are evidence groups for one computed entry, not counts of distinct material properties or independent experiments.", "native_tag_documentation_annotations": [ { "native_tag": "SIGMA", "documented_unit": "eV", "documented_meaning": "Smearing width", "interpretation_role": "official_native_tag_definition_annotation", "source": { "provider": "Official VASP Wiki", "url": "https://vasp.at/wiki/index.php/SIGMA", "revision_url": "https://vasp.at/wiki/index.php?title=SIGMA&oldid=29259", "observed_revision_id": "29259", "capture_kind": "web_tool_rendered_page_text", "page_text_capture_sha256": "17bab1864685b0797c08d1830a9004a40267321ac5fb3213bd1651e401160a55", "raw_HTML_response_hash_established": false, "retrieved_at_utc": "2026-10-02T06:01:14.571223+00:00" }, "limitation": "Native smearing input; no measured temperature is assigned." }, { "native_tag": "ENAUG", "documented_unit": "eV", "documented_meaning": "Augmentation-charge plane-wave cutoff tag", "interpretation_role": "official_native_tag_definition_annotation", "source": { "provider": "Official VASP Wiki", "url": "https://vasp.at/wiki/index.php/ENAUG", "revision_url": "https://vasp.at/wiki/index.php?title=ENAUG&oldid=26953", "observed_revision_id": "26953", "capture_kind": "web_tool_rendered_page_text", "page_text_capture_sha256": "17bab1864685b0797c08d1830a9004a40267321ac5fb3213bd1651e401160a55", "raw_HTML_response_hash_established": false, "retrieved_at_utc": "2026-10-02T06:01:14.571423+00:00" }, "limitation": "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." }, { "native_tag": "PSTRESS", "documented_unit": "kB", "documented_meaning": "Pressure/stress-tensor model input", "interpretation_role": "official_native_tag_definition_annotation", "source": { "provider": "Official VASP Wiki", "url": "https://vasp.at/wiki/index.php/PSTRESS", "revision_url": "https://vasp.at/wiki/index.php?title=PSTRESS&oldid=25988", "observed_revision_id": "25988", "capture_kind": "web_tool_rendered_page_text", "page_text_capture_sha256": "17bab1864685b0797c08d1830a9004a40267321ac5fb3213bd1651e401160a55", "raw_HTML_response_hash_established": false, "retrieved_at_utc": "2026-10-02T06:01:14.571431+00:00" }, "limitation": "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." }, { "native_tag": "ISMEAR", "documented_unit": null, "documented_meaning": "Methfessel-Paxton order 1", "interpretation_role": "official_native_tag_definition_annotation", "source": { "provider": "Official VASP Wiki", "url": "https://vasp.at/wiki/index.php/ISMEAR", "revision_url": "https://vasp.at/wiki/index.php?title=ISMEAR&oldid=37501", "observed_revision_id": "37501", "capture_kind": "web_tool_rendered_page_text", "page_text_capture_sha256": "17bab1864685b0797c08d1830a9004a40267321ac5fb3213bd1651e401160a55", "raw_HTML_response_hash_established": false, "retrieved_at_utc": "2026-10-02T06:01:14.571443+00:00" }, "limitation": "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." } ] }