{ "format_version": "1", "case": "materials", "title": "Materials evidence sheet", "question": "Inspect a computed GaN structure and a separate basis-set example.", "mode": "recorded", "simulation": false, "registry_revision": "2026-11-09", "generated_at": null, "replay_clock": "2026-11-09T00:00:00Z", "timestamp_note": "Envelope retrieval timestamps use a fixed replay clock, not publisher retrieval times. Actual fixture capture times appear in the manifest; null means unrecorded.", "fixtures": [ { "file": "basis-set-exchange.json", "sha256": "0dfd2e7d23d4802bc7325a7334ccd4e306ad519c222ca0436964c901e17e8043", "captured_at": null }, { "file": "lbnl-mp-optimade.json", "sha256": "8a5d15ebe6a47c4103d3611661903b8f41de8b5d101ba203df541e2a7b35e280", "captured_at": null } ], "limitations": [ "Computed structures are not experimental validation.", "The H/C/O basis set is a separate chemistry example, not a recommendation for gallium nitride." ], "steps": [ { "tool": "materials.search_structures", "args": { "elements": "Ga,N", "rows": 5 }, "envelope": { "data": { "structures": [ { "id": "mp-1244984", "formula": "GaN", "formula_descriptive": "GaN", "formula_hill": "Ga50N50", "elements": [ "Ga", "N" ], "element_ratios": [ 0.5, 0.5 ], "element_count": 2, "sites": 100, "space_group_number": null, "space_group_symbol": null, "periodic_dimensions": 3, "last_modified": "2019-07-02T00:29:18.792000", "provider_fields": { "_mp_chemical_system": "Ga-N", "_mp_stability": { "gga_gga+u_r2scan": { "thermo_id": "mp-1244984_GGA_GGA+U_R2SCAN", "energy_above_hull": 0.7416738018000011, "formation_energy_per_atom": 0.07162439492499971, "last_updated_thermo": "2023-04-27T01:24:08.875000" }, "gga_gga+u": { "thermo_id": "mp-1244984_GGA_GGA+U", "energy_above_hull": 0.7416738018000002, "formation_energy_per_atom": 0.0848569330500004, "last_updated_thermo": "2023-04-27T01:24:20.078000" } } } }, { "id": "mp-1223660", "formula": "GaInN2", "formula_descriptive": "GaInN2", "formula_hill": "GaInN2", "elements": [ "Ga", "In", "N" ], "element_ratios": [ 0.25, 0.25, 0.5 ], "element_count": 3, "sites": 4, "space_group_number": null, "space_group_symbol": null, "periodic_dimensions": 3, "last_modified": "2022-06-10T06:23:20.905000", "provider_fields": { "_mp_chemical_system": "Ga-In-N", "_mp_stability": { "gga_gga+u_r2scan": { "thermo_id": "mp-1223660_GGA_GGA+U_R2SCAN", "energy_above_hull": 0.07719281500000008, "formation_energy_per_atom": -0.3166822218750003, "last_updated_thermo": "2023-04-27T01:30:31.450000" }, "gga_gga+u": { "thermo_id": "mp-1223660_GGA_GGA+U", "energy_above_hull": 0.07719281500000008, "formation_energy_per_atom": -0.2906402068750005, "last_updated_thermo": "2023-04-27T01:30:39.045000" } } } }, { "id": "mp-1199250", "formula": "F6GaN3", "formula_descriptive": "F24Ga4N12", "formula_hill": "F24Ga4N12", "elements": [ "F", "Ga", "N" ], "element_ratios": [ 0.1, 0.3, 0.6 ], "element_count": 3, "sites": 40, "space_group_number": null, "space_group_symbol": null, "periodic_dimensions": 3, "last_modified": "2021-03-09T23:05:01.374000", "provider_fields": { "_mp_chemical_system": "F-Ga-N", "_mp_stability": { "gga_gga+u_r2scan": { "thermo_id": "mp-1199250_GGA_GGA+U_R2SCAN", "energy_above_hull": 1.3350707470000014, "formation_energy_per_atom": 0.19073120524999893, "last_updated_thermo": "2023-04-27T01:29:59.276000" }, "gga_gga+u": { "thermo_id": "mp-1199250_GGA_GGA+U", "energy_above_hull": 1.3350707470000014, "formation_energy_per_atom": 0.16329291549999994, "last_updated_thermo": "2023-04-27T01:30:03.644000" } } } }, { "id": "mp-1245997", "formula": "Cd3Ga3N5", "formula_descriptive": "Cd6Ga6N10", "formula_hill": "Cd6Ga6N10", "elements": [ "Cd", "Ga", "N" ], "element_ratios": [ 0.2727272727272727, 0.2727272727272727, 0.45454545454545453 ], "element_count": 3, "sites": 22, "space_group_number": null, "space_group_symbol": null, "periodic_dimensions": 3, "last_modified": "2021-02-04T20:40:18.753000", "provider_fields": { "_mp_chemical_system": "Cd-Ga-N", "_mp_stability": { "gga_gga+u_r2scan": { "thermo_id": "mp-1245997_GGA_GGA+U_R2SCAN", "energy_above_hull": 0.36648617227272595, "formation_energy_per_atom": 0.0010046776136350259, "last_updated_thermo": "2023-04-27T01:14:17.472000" }, "gga_gga+u": { "thermo_id": "mp-1245997_GGA_GGA+U", "energy_above_hull": 0.36648617227272773, "formation_energy_per_atom": 0.008222425681818312, "last_updated_thermo": "2023-04-27T01:14:22.121000" } } } }, { "id": "mp-1198425", "formula": "BGaH5NO9P2", "formula_descriptive": "B4Ga4H20N4O36P8", "formula_hill": "B4Ga4H20N4O36P8", "elements": [ "B", "Ga", "H", "N", "O", "P" ], "element_ratios": [ 0.05263157894736842, 0.05263157894736842, 0.10526315789473684, 0.2631578947368421, 0.05263157894736842, 0.47368421052631576 ], "element_count": 6, "sites": 76, "space_group_number": null, "space_group_symbol": null, "periodic_dimensions": 3, "last_modified": "2021-03-10T07:53:43.904000", "provider_fields": { "_mp_chemical_system": "B-Ga-H-N-O-P", "_mp_stability": { "gga_gga+u_r2scan": { "thermo_id": "mp-1198425_GGA_GGA+U_R2SCAN", "energy_above_hull": 0.005111285844309421, "formation_energy_per_atom": -2.0148944074843356, "last_updated_thermo": "2023-04-27T04:27:33.583000" }, "gga_gga+u": { "thermo_id": "mp-1198425_GGA_GGA+U", "energy_above_hull": 0.002660023563606728, "formation_energy_per_atom": -2.018499772083334, "last_updated_thermo": "2023-04-27T04:27:34.891000" } } } } ], "record_count": 5, "total_matches": 264, "entries_in_database": 154387, "offset": 0, "filter_sent": "elements HAS ALL \"Ga\",\"N\"", "provider": "Materials Project - OPTIMADE", "coverage_note": "This keyless route serves structures and formulas. The Materials Project's electronic structure, phase diagrams, elastic tensors and the rest are behind its own keyed API and the mp-api library, which is a separate source in this registry. A caller reading \"Materials Project\" will assume the whole database; this route is one part of it.\n", "federation_note": "This is one provider in the OPTIMADE federation, and the DOE member of it. A material absent here may exist at another provider; that is a different answer from its not existing.", "note": "Crystal structures matching the filter. `filter` takes the OPTIMADE grammar directly through filter_expression, and the named arguments build one for the common cases; call materials.describe_structure_fields for the properties this provider allows and for its own extension fields." }, "provenance": [ { "id": "source_01", "source_id": "lbnl-mp-optimade", "steward": "Lawrence Berkeley National Laboratory", "funder": "Office of Science", "system": "Materials Project OPTIMADE endpoint", "dataset": "Materials Project OPTIMADE endpoint", "dataset_version": "1.2.0", "authority_level": "primary", "access_path": "live", "source_updated_at": null, "retrieved_at": "2026-11-09T00:00:00Z", "cache_age_seconds": 0 } ], "evidence": [ { "id": "evidence_01", "source_ref": "source_01", "record_id": "mp-1244984", "locator": null, "retrieved_at": "2026-11-09T00:00:00Z", "effective_at": "2019-07-02T00:29:18.792000", "transformations": [], "payload_hash": null, "raw_recovery": "available" }, { "id": "evidence_02", "source_ref": "source_01", "record_id": "mp-1223660", "locator": null, "retrieved_at": "2026-11-09T00:00:00Z", "effective_at": "2022-06-10T06:23:20.905000", "transformations": [], "payload_hash": null, "raw_recovery": "available" }, { "id": "evidence_03", "source_ref": "source_01", "record_id": "mp-1199250", "locator": null, "retrieved_at": "2026-11-09T00:00:00Z", "effective_at": "2021-03-09T23:05:01.374000", "transformations": [], "payload_hash": null, "raw_recovery": "available" }, { "id": "evidence_04", "source_ref": "source_01", "record_id": "mp-1245997", "locator": null, "retrieved_at": "2026-11-09T00:00:00Z", "effective_at": "2021-02-04T20:40:18.753000", "transformations": [], "payload_hash": null, "raw_recovery": "available" }, { "id": "evidence_05", "source_ref": "source_01", "record_id": "mp-1198425", "locator": null, "retrieved_at": "2026-11-09T00:00:00Z", "effective_at": "2021-03-10T07:53:43.904000", "transformations": [], "payload_hash": null, "raw_recovery": "available" } ], "coverage": { "registry": "covered", "execution": "complete", "pagination": "truncated", "source_claim": "partial", "result": "hit", "sources_searched": [ "lbnl-mp-optimade" ], "known_limitations": [ "Computed, not measured. A Materials Project structure is a calculation's output under a stated functional, and treating it as an experimental crystal structure is a category error.", "This route is narrower than the publisher's own API. Structures and formulas are here; energetics beyond the stability block, electronic structure, and phase diagrams are behind the keyed route.", "OPTIMADE is a federation standard with 29 providers, of which this is the DOE member. A structure absent here may well exist at another provider, and that is a different answer from its not existing.", "The provider extension fields are not portable. `_mp_stability` means what the Materials Project says it means and has no counterpart at another provider." ] }, "warnings": [ { "code": "derived_layer", "message": "These are computed structures, not measured ones: each is a calculation's output under a stated functional. Reporting one as an experimentally determined crystal structure is a category error.", "source_id": "lbnl-mp-optimade" } ], "_execution": { "server": "doe-mcp", "server_version": "0.1.0.dev0", "tool": "materials.search_structures", "tool_contract_version": "1", "envelope_version": "1", "adapters": { "osti_family": "1", "opendatasoft": "1", "json_document": "1", "curated": "1", "eia_v2": "1", "fueleconomy": "1", "text_feed": "1", "postgrest": "1", "federal_register": "1", "vips": "1", "daymet": "1", "essdive": "1", "esgf": "1", "sage": "1", "optimade": "1", "basis_sets": "1", "facility_status": "1", "gcam_csv": "1", "nmdc": "1", "none": "1", "self_registry": "1" }, "registry_revision": "2026-11-09", "request_id": "recorded-workflow" } } }, { "tool": "materials.get_structure", "args": { "structure_id": "mp-1244984" }, "envelope": { "data": { "id": "mp-1244984", "formula": "GaN", "formula_descriptive": "GaN", "formula_hill": "Ga50N50", "elements": [ "Ga", "N" ], "element_ratios": [ 0.5, 0.5 ], "element_count": 2, "sites": 100, "space_group_number": null, "space_group_symbol": null, "periodic_dimensions": 3, "last_modified": "2019-07-02T00:29:18.792000", "provider_fields": { "_mp_chemical_system": "Ga-N", "_mp_stability": { "gga_gga+u_r2scan": { "thermo_id": "mp-1244984_GGA_GGA+U_R2SCAN", "energy_above_hull": 0.7416738018000011, "formation_energy_per_atom": 0.07162439492499971, "last_updated_thermo": "2023-04-27T01:24:08.875000" }, "gga_gga+u": { "thermo_id": "mp-1244984_GGA_GGA+U", "energy_above_hull": 0.7416738018000002, "formation_energy_per_atom": 0.0848569330500004, "last_updated_thermo": "2023-04-27T01:24:20.078000" } } }, "lattice_vectors": [ [ 13.01620829, 0.74325844, 0.67698607 ], [ 0.78279776, 13.27587227, 1.26189026 ], [ 0.66583054, 1.25062875, 13.2247994 ] ], "structure_features": [], "immutable_id": "645d2b75bcd30f748b474a14", "coverage_note": "This keyless route serves structures and formulas. The Materials Project's electronic structure, phase diagrams, elastic tensors and the rest are behind its own keyed API and the mp-api library, which is a separate source in this registry. A caller reading \"Materials Project\" will assume the whole database; this route is one part of it.\n", "note": "One structure in full. Fields under provider_fields are this database's own additions to the OPTIMADE standard and have no counterpart at another provider." }, "provenance": [ { "id": "source_01", "source_id": "lbnl-mp-optimade", "steward": "Lawrence Berkeley National Laboratory", "funder": "Office of Science", "system": "Materials Project OPTIMADE endpoint", "dataset": "Materials Project OPTIMADE endpoint", "dataset_version": "OPTIMADE 1.2.0", "authority_level": "primary", "access_path": "live", "source_updated_at": null, "retrieved_at": "2026-11-09T00:00:00Z", "cache_age_seconds": 0 } ], "evidence": [ { "id": "evidence_01", "source_ref": "source_01", "record_id": "mp-1244984", "locator": null, "retrieved_at": "2026-11-09T00:00:00Z", "effective_at": "2019-07-02T00:29:18.792000", "transformations": [], "payload_hash": null, "raw_recovery": "available" } ], "coverage": { "registry": "covered", "execution": "complete", "pagination": "complete", "source_claim": "partial", "result": "hit", "sources_searched": [ "lbnl-mp-optimade" ] }, "warnings": [ { "code": "derived_layer", "message": "A computed structure under a stated functional, not a measured one.", "source_id": "lbnl-mp-optimade" } ], "_execution": { "server": "doe-mcp", "server_version": "0.1.0.dev0", "tool": "materials.get_structure", "tool_contract_version": "1", "envelope_version": "1", "adapters": { "osti_family": "1", "opendatasoft": "1", "json_document": "1", "curated": "1", "eia_v2": "1", "fueleconomy": "1", "text_feed": "1", "postgrest": "1", "federal_register": "1", "vips": "1", "daymet": "1", "essdive": "1", "esgf": "1", "sage": "1", "optimade": "1", "basis_sets": "1", "facility_status": "1", "gcam_csv": "1", "nmdc": "1", "none": "1", "self_registry": "1" }, "registry_revision": "2026-11-09", "request_id": "recorded-workflow" } } }, { "tool": "chemistry.get_basis_set", "args": { "name": "6-31g", "output_format": "nwchem", "elements": "H,C,O" }, "envelope": { "data": { "key": "6-31g", "name": "6-31G", "family": "pople", "role": "orbital", "description": "6-31G valence double-zeta", "version": "1", "output_format": "nwchem", "format_name": "NWChem", "elements_requested": [ "H", "C", "O" ], "elements_available": [ "H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne", "Na", "Mg", "Al", "Si", "P", "S", "Cl", "Ar", "K", "Ca", "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", "Ga", "Ge", "As", "Se", "Br", "Kr" ], "data": "#----------------------------------------------------------------------\n# Basis Set Exchange\n# Version 0.12\n# https://www.basissetexchange.org\n#----------------------------------------------------------------------\n# Basis set: 6-31G\n# Description: 6-31G valence double-zeta\n# Role: orbital\n# Version: 1 (Data from Gaussian 09/GAMESS)\n#----------------------------------------------------------------------\n\n\nBASIS \"ao basis\" SPHERICAL PRINT\n#BASIS SET: (4s) -> [2s]\nH S\n 0.1873113696E+02 0.3349460434E-01\n 0.2825394365E+01 0.2347269535E+00\n 0.6401216923E+00 0.8137573261E+00\nH S\n 0.1612777588E+00 1.0000000\n#BASIS SET: (10s,4p) -> [3s,2p]\nC S\n 0.3047524880E+04 0.1834737132E-02\n 0.4573695180E+03 0.1403732281E-01\n 0.1039486850E+03 0.6884262226E-01\n 0.2921015530E+02 0.2321844432E+00\n 0.9286662960E+01 0.4679413484E+00\n 0.3163926960E+01 0.3623119853E+00\nC SP\n 0.7868272350E+01 -0.1193324198E+00 0.6899906659E-01\n 0.1881288540E+01 -0.1608541517E+00 0.3164239610E+00\n 0.5442492580E+00 0.1143456438E+01 0.7443082909E+00\nC SP\n 0.1687144782E+00 0.1000000000E+01 0.1000000000E+01\n#BASIS SET: (10s,4p) -> [3s,2p]\nO S\n 0.5484671660E+04 0.1831074430E-02\n 0.8252349460E+03 0.1395017220E-01\n 0.1880469580E+03 0.6844507810E-01\n 0.5296450000E+02 0.2327143360E+00\n 0.1689757040E+02 0.4701928980E+00\n 0.5799635340E+01 0.3585208530E+00\nO SP\n 0.1553961625E+02 -0.1107775495E+00 0.7087426823E-01\n 0.3599933586E+01 -0.1480262627E+00 0.3397528391E+00\n 0.1013761750E+01 0.1130767015E+01 0.7271585773E+00\nO SP\n 0.2700058226E+00 0.1000000000E+01 0.1000000000E+01\nEND\n", "references": "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%\n% If you downloaded data from the basis set\n% exchange or used the basis set exchange python library, please cite:\n%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%\n@article{pritchard2019a,\n author = {Pritchard, Benjamin P. and Altarawy, Doaa and Didier, Brett and Gibsom, Tara D. and Windus, Theresa L.},\n title = {A New Basis Set Exchange: An Open, Up-to-date Resource for the Molecular Sciences Community},\n journal = {J. Chem. Inf. Model.},\n volume = {59},\n pages = {4814-4820},\n year = {2019},\n doi = {10.1021/acs.jcim.9b00725}\n}\n\n@article{feller1996a,\n author = {Feller, David},\n title = {The role of databases in support of computational chemistry calculations},\n journal = {J. Comput. Chem.},\n volume = {17},\n pages = {1571-1586},\n year = {1996},\n doi = {10.1002/(SICI)1096-987X(199610)17:13<1571::AID-JCC9>3.0.CO;2-P}\n}\n\n@article{schuchardt2007a,\n author = {Schuchardt, Karen L. and Didier, Brett T. and Elsethagen, Todd and Sun, Lisong and Gurumoorthi, Vidhya and Chase, Jared and Li, Jun and Windus, Theresa L.},\n title = {Basis Set Exchange: A Community Database for Computational Sciences},\n journal = {J. Chem. Inf. Model.},\n volume = {47},\n pages = {1045-1052},\n year = {2007},\n doi = {10.1021/ci600510j}\n}\n\n%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%\n% References for the basis set\n%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%\n% H\n% 31G Split-valence basis set for H,He\n% ditchfield1971a\n%\n% C,O\n% 6-31G Split-valence basis set\n% hehre1972a\n%\n\n\n@article{ditchfield1971a,\n author = {Ditchfield, R. and Hehre, W. J. and Pople, J. A.},\n title = {Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules},\n journal = {J. Chem. Phys.},\n volume = {54},\n pages = {724-728},\n year = {1971},\n doi = {10.1063/1.1674902}\n}\n\n@article{hehre1972a,\n author = {Hehre, W. J. and Ditchfield, R. and Pople, J. A.},\n title = {Self-Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian-Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules},\n journal = {J. Chem. Phys.},\n volume = {56},\n pages = {2257-2261},\n year = {1972},\n doi = {10.1063/1.1677527}\n}\n\n", "note": "The basis set as this program's own input text, ready to paste into a calculation. `references` holds the citations for the set itself, which are separate from the citation for the service and are what the publisher asks be cited alongside it." }, "provenance": [ { "id": "source_01", "source_id": "basis-set-exchange", "steward": "Molecular Sciences Software Institute", "system": "Basis Set Exchange", "dataset": "6-31G (NWChem)", "dataset_version": "1", "authority_level": "primary", "access_path": "live", "source_updated_at": null, "retrieved_at": "2026-11-09T00:00:00Z", "cache_age_seconds": 0, "citation": { "doi": null, "recommended": "Pritchard, B.P., Altarawy, D., Didier, B., Gibson, T.D., and Windus, T.L. 2019. New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community. Journal of Chemical Information and Modeling 59(11):4814-4820. https://doi.org/10.1021/acs.jcim.9b00725 \u2014 and, in addition, the references the service returns for the particular set used.", "required": true } } ], "evidence": [ { "id": "evidence_01", "source_ref": "source_01", "record_id": "6-31g", "locator": null, "retrieved_at": "2026-11-09T00:00:00Z", "effective_at": null, "transformations": [ "rendered into nwchem format" ], "payload_hash": null, "raw_recovery": "available" } ], "coverage": { "registry": "covered", "execution": "complete", "pagination": "complete", "source_claim": "complete", "result": "hit", "sources_searched": [ "basis-set-exchange" ] }, "warnings": [ { "code": "citation_required", "message": "This publisher requires citation as a condition of use. Cite: Pritchard, B.P., Altarawy, D., Didier, B., Gibson, T.D., and Windus, T.L. 2019. New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community. Journal of Chemical Information and Modeling 59(11):4814-4820. https://doi.org/10.1021/acs.jcim.9b00725 \u2014 and, in addition, the references the service returns for the particular set used.", "source_id": "basis-set-exchange" } ], "access_recipes": [ { "kind": "landing_page", "uri": "https://www.basissetexchange.org/basis/6-31g/", "label": "6-31G at the Basis Set Exchange", "instructions": null, "requires_account": false, "approximate_size": null } ], "_execution": { "server": "doe-mcp", "server_version": "0.1.0.dev0", "tool": "chemistry.get_basis_set", "tool_contract_version": "1", "envelope_version": "1", "adapters": { "osti_family": "1", "opendatasoft": "1", "json_document": "1", "curated": "1", "eia_v2": "1", "fueleconomy": "1", "text_feed": "1", "postgrest": "1", "federal_register": "1", "vips": "1", "daymet": "1", "essdive": "1", "esgf": "1", "sage": "1", "optimade": "1", "basis_sets": "1", "facility_status": "1", "gcam_csv": "1", "nmdc": "1", "none": "1", "self_registry": "1" }, "registry_revision": "2026-11-09", "request_id": "recorded-workflow" } } } ] }