Short description: A collection of databases from the group of Prof Miguel A. L. Marques at Ruhr University Bochum.

Project homepage: https://alexandria.icams.rub.de

Index Meta-Database URL: https://providers.optimade.org/index-metadbs/alexandria

Number of structures: 5,779,351

Databases served by this provider

• alexandria (alexandria-pbe)

  https://alexandria.icams.rub.de/pbe

  A dataset of 2.5m+ stable and metastable materials calculated with the PBE functional

  Properties served by this database:

  By entry type (click to expand):
  • references

    • The full list of standard OPTIMADE properties.
  • structures

    • The full list of standard OPTIMADE properties.
    • _alexandria_band_gap

      Unit: eV
      Description: Electronic band gap.
      Type: float
      
    • _alexandria_band_gap_direct

      Unit: eV
      Description: Direct electronic band.
      Type: float
      
    • _alexandria_charges

      Description: Atomic charges.
      Type: float
      
    • _alexandria_decomposition

      Unit: eV/atom
      Description: Most likely decomposition channel.
      Type: string
      
    • _alexandria_dos_ef

      Unit: states/(eV*unit_cell)
      Description: Density of electronic states at the Fermi energy.
      Type: float
      
    • _alexandria_energy

      Unit: eV
      Description: Total energy of the structure.
      Type: float
      
    • _alexandria_energy_corrected

      Unit: eV
      Description: Total energy including pymatgen corrections.
      Type: float
      
    • _alexandria_forces

      Unit: eV/Angstrom
      Description: Forces on the atoms.
      Type: float
      
    • _alexandria_formation_energy_per_atom

      Unit: eV/atom
      Description: Formation energy.
      Type: float
      
    • _alexandria_hull_distance

      Unit: eV/atom
      Description: The distance from the global convex hull of thermodynamic stability.
      Type: float
      
    • _alexandria_magnetic_moments

      Unit: muB
      Description: Local magnetic moments.
      Type: float
      
    • _alexandria_magnetization

      Unit: muB/unit_cell
      Description: Total magnetization.
      Type: float
      
    • _alexandria_phase_separation_energy

      Unit: eV/atom
      Description: Phase separation energy. If hull_distance > 0, it is identical to hull_distance.
      Type: float
      
    • _alexandria_space_group

      Description: Number of the space group.
      Type: integer
      
    • _alexandria_stress_tensor

      Unit: kbar
      Description: Stresses on the cell.
      Type: float
      
    • _alexandria_xc_functional

      Description: The exchange-correlation functional used for the default values.
      Type: string
      

  Validation

  ValidationResults of validation Passed 44 / 73

  ❌ https://alexandria.icams.rub.de/pbe/v1/structures?filter=id%20ENDS%20WITH%20%22agm000999960%22
  
  

  ResponseError: Request to 'structures?filter=id ENDS WITH "agm000999960"' returned HTTP status code 500.
  Additional details from implementation:
  QueryCanceled: canceling statement due to statement timeout
  (N/A)

  
  ❌ https://alexandria.icams.rub.de/pbe/v1/structures?filter=id%20ENDS%20WITH%20%22agm000999960%22
  
  

  ResponseError: Unable to perform mandatory query 'id ENDS WITH "agm000999960"', which raised the error: ResponseError: Request to 'structures?filter=id ENDS WITH "agm000999960"' returned HTTP status code 500.
  Additional details from implementation:
  QueryCanceled: canceling statement due to statement timeout
  (N/A)

  
  ❌ https://alexandria.icams.rub.de/pbe/v1/structures?filter=last_modified%20%3E=%20%222023-11-16T07:57:59Z%22
  
  

  ResponseError: Request to 'structures?filter=last_modified >= "2023-11-16T07:57:59Z"' returned HTTP status code 400.
  Additional details from implementation:
  Bad Request: 'last_modified' is only available in responses, not in filter/sort, for this provider (N/A)

  
  ❌ https://alexandria.icams.rub.de/pbe/v1/structures?filter=last_modified%20%3E=%20%222023-11-16T07:57:59Z%22
  
  

  ResponseError: Unable to perform mandatory query 'last_modified >= "2023-11-16T07:57:59Z"', which raised the error: ResponseError: Request to 'structures?filter=last_modified >= "2023-11-16T07:57:59Z"' returned HTTP status code 400.
  Additional details from implementation:
  Bad Request: 'last_modified' is only available in responses, not in filter/sort, for this provider (N/A)

  
  ❌ https://alexandria.icams.rub.de/pbe/v1/structures?filter=elements%20LENGTH%203
  
  

  ResponseError: Request to 'structures?filter=elements LENGTH 3' returned HTTP status code 500.
  Additional details from implementation:
  QueryCanceled: canceling statement due to statement timeout
  (N/A)

  
  ❌ https://alexandria.icams.rub.de/pbe/v1/structures?filter=elements%20LENGTH%203
  
  

  ResponseError: Unable to perform mandatory query 'elements LENGTH 3', which raised the error: ResponseError: Request to 'structures?filter=elements LENGTH 3' returned HTTP status code 500.
  Additional details from implementation:
  QueryCanceled: canceling statement due to statement timeout
  (N/A)

  
  ❌ https://alexandria.icams.rub.de/pbe/v1/structures?filter=nelements%20%3C%203
  
  

  ResponseError: Request to 'structures?filter=nelements < 3' returned HTTP status code 500.
  Additional details from implementation:
  QueryCanceled: canceling statement due to statement timeout
  (N/A)

  
  ❌ https://alexandria.icams.rub.de/pbe/v1/structures?filter=nelements%20%3C%203
  
  

  ResponseError: Unable to perform mandatory query 'nelements < 3', which raised the error: ResponseError: Request to 'structures?filter=nelements < 3' returned HTTP status code 500.
  Additional details from implementation:
  QueryCanceled: canceling statement due to statement timeout
  (N/A)

  
  ❌ https://alexandria.icams.rub.de/pbe/v1/structures?filter=chemical_formula_descriptive%20%3C%20%22Li2%20B6%20C6%22
  
  

  ResponseError: Request to 'structures?filter=chemical_formula_descriptive < "Li2 B6 C6"' returned HTTP status code 400.
  Additional details from implementation:
  Bad Request: 'chemical_formula_descriptive' is only available in responses, not in filter/sort, for this provider (N/A)

  
  ❌ https://alexandria.icams.rub.de/pbe/v1/structures?filter=chemical_formula_descriptive%20%3C%20%22Li2%20B6%20C6%22
  
  

  ResponseError: Unable to perform mandatory query 'chemical_formula_descriptive < "Li2 B6 C6"', which raised the error: ResponseError: Request to 'structures?filter=chemical_formula_descriptive < "Li2 B6 C6"' returned HTTP status code 400.
  Additional details from implementation:
  Bad Request: 'chemical_formula_descriptive' is only available in responses, not in filter/sort, for this provider (N/A)

  
  ❌ https://alexandria.icams.rub.de/pbe/v1/structures?filter=chemical_formula_reduced%20%3C%20%22B3C3Li%22
  
  

  ResponseError: Request to 'structures?filter=chemical_formula_reduced < "B3C3Li"' returned HTTP status code 400.
  Additional details from implementation:
  Bad Request: 'chemical_formula_reduced' is only available in responses, not in filter/sort, for this provider (N/A)

  
  ❌ https://alexandria.icams.rub.de/pbe/v1/structures?filter=chemical_formula_reduced%20%3C%20%22B3C3Li%22
  
  

  ResponseError: Unable to perform mandatory query 'chemical_formula_reduced < "B3C3Li"', which raised the error: ResponseError: Request to 'structures?filter=chemical_formula_reduced < "B3C3Li"' returned HTTP status code 400.
  Additional details from implementation:
  Bad Request: 'chemical_formula_reduced' is only available in responses, not in filter/sort, for this provider (N/A)

  
  ❌ https://alexandria.icams.rub.de/pbe/v1/structures?filter=chemical_formula_anonymous%20%3C%20%22A3B3C%22
  
  

  ResponseError: Request to 'structures?filter=chemical_formula_anonymous < "A3B3C"' returned HTTP status code 400.
  Additional details from implementation:
  Bad Request: 'chemical_formula_anonymous' is only available in responses, not in filter/sort, for this provider (N/A)

  
  ❌ https://alexandria.icams.rub.de/pbe/v1/structures?filter=chemical_formula_anonymous%20%3C%20%22A3B3C%22
  
  

  ResponseError: Unable to perform mandatory query 'chemical_formula_anonymous < "A3B3C"', which raised the error: ResponseError: Request to 'structures?filter=chemical_formula_anonymous < "A3B3C"' returned HTTP status code 400.
  Additional details from implementation:
  Bad Request: 'chemical_formula_anonymous' is only available in responses, not in filter/sort, for this provider (N/A)

  
  ❌ https://alexandria.icams.rub.de/pbe/v1/structures?filter=nperiodic_dimensions%20%3C%203
  
  

  ResponseError: Request to 'structures?filter=nperiodic_dimensions < 3' returned HTTP status code 400.
  Additional details from implementation:
  Bad Request: 'nperiodic_dimensions' is only available in responses, not in filter/sort, for this provider (N/A)

  
  ❌ https://alexandria.icams.rub.de/pbe/v1/structures?filter=nperiodic_dimensions%20%3C%203
  
  

  ResponseError: Unable to perform mandatory query 'nperiodic_dimensions < 3', which raised the error: ResponseError: Request to 'structures?filter=nperiodic_dimensions < 3' returned HTTP status code 400.
  Additional details from implementation:
  Bad Request: 'nperiodic_dimensions' is only available in responses, not in filter/sort, for this provider (N/A)

  
  ❌ https://alexandria.icams.rub.de/pbe/v1/structures?filter=nsites%20%3C%2014
  
  

  ResponseError: Request to 'structures?filter=nsites < 14' returned HTTP status code 500.
  Additional details from implementation:
  QueryCanceled: canceling statement due to statement timeout
  (N/A)

  
  ❌ https://alexandria.icams.rub.de/pbe/v1/structures?filter=nsites%20%3C%2014
  
  

  ResponseError: Unable to perform mandatory query 'nsites < 14', which raised the error: ResponseError: Request to 'structures?filter=nsites < 14' returned HTTP status code 500.
  Additional details from implementation:
  QueryCanceled: canceling statement due to statement timeout
  (N/A)

  
  ❌ https://alexandria.icams.rub.de/pbe/v1/structures?filter=structure_features%20HAS%20ALL%20%22assemblies%22,%22disorder%22,%22implicit_atoms%22,%22site_attachments%22
  
  

  ResponseError: Request to 'structures?filter=structure_features HAS ALL "assemblies","disorder","implicit_atoms","site_attachments"' returned HTTP status code 400.
  Additional details from implementation:
  Bad Request: 'structure_features' is only available in responses, not in filter/sort, for this provider (N/A)

  
  ❌ https://alexandria.icams.rub.de/pbe/v1/structures?filter=structure_features%20HAS%20ALL%20%22assemblies%22,%22disorder%22,%22implicit_atoms%22,%22site_attachments%22
  
  

  ResponseError: Unable to perform mandatory query 'structure_features HAS ALL "assemblies","disorder","implicit_atoms","site_attachments"', which raised the error: ResponseError: Request to 'structures?filter=structure_features HAS ALL "assemblies","disorder","implicit_atoms","site_attachments"' returned HTTP status code 400.
  Additional details from implementation:
  Bad Request: 'structure_features' is only available in responses, not in filter/sort, for this provider (N/A)

  
  ❌ https://alexandria.icams.rub.de/pbe/v1/structures?filter=_crazyprovider_field=2
  
  

  ResponseError: Request to 'structures?filter=_crazyprovider_field=2' returned HTTP status code 400.
  Additional details from implementation:
  Bad Request: '_crazyprovider_field' is not a filterable property for this provider (N/A)

  
  ❌ https://alexandria.icams.rub.de/pbe/v1/structures?filter=_crazyprovider_field=2
  
  

  ResponseError: Failed to handle field from unknown provider; should return without affecting filter results

  
  ❌ https://alexandria.icams.rub.de/pbe/v1/references?filter=id%20%3C%20%2210.24435/materialscloud:m7-50%22
  
  

  ResponseError: Request to 'references?filter=id < "10.24435/materialscloud:m7-50"' returned HTTP status code 400.
  Additional details from implementation:
  Bad Request: only filtering by 'id' is supported on /references (N/A)

  
  ❌ https://alexandria.icams.rub.de/pbe/v1/references?filter=id%20%3C%20%2210.24435/materialscloud:m7-50%22
  
  

  ResponseError: Unable to perform mandatory query 'id < "10.24435/materialscloud:m7-50"', which raised the error: ResponseError: Request to 'references?filter=id < "10.24435/materialscloud:m7-50"' returned HTTP status code 400.
  Additional details from implementation:
  Bad Request: only filtering by 'id' is supported on /references (N/A)

  
  ❌ https://alexandria.icams.rub.de/pbe/v1/references?filter=last_modified%20%3E=%20%222023-11-16T07:57:59Z%22
  
  

  ResponseError: Request to 'references?filter=last_modified >= "2023-11-16T07:57:59Z"' returned HTTP status code 400.
  Additional details from implementation:
  Bad Request: only filtering by 'id' is supported on /references (N/A)

  
  ❌ https://alexandria.icams.rub.de/pbe/v1/references?filter=last_modified%20%3E=%20%222023-11-16T07:57:59Z%22
  
  

  ResponseError: Unable to perform mandatory query 'last_modified >= "2023-11-16T07:57:59Z"', which raised the error: ResponseError: Request to 'references?filter=last_modified >= "2023-11-16T07:57:59Z"' returned HTTP status code 400.
  Additional details from implementation:
  Bad Request: only filtering by 'id' is supported on /references (N/A)

  
  ❌ https://alexandria.icams.rub.de/pbe/v1/references?filter=_crazyprovider_field=2
  
  

  ResponseError: Request to 'references?filter=_crazyprovider_field=2' returned HTTP status code 400.
  Additional details from implementation:
  Bad Request: only filtering by 'id' is supported on /references (N/A)

  
  ❌ https://alexandria.icams.rub.de/pbe/v1/references?filter=_crazyprovider_field=2
  
  

  ResponseError: Failed to handle field from unknown provider; should return without affecting filter results

  
  ❌ https://alexandria.icams.rub.de/pbe/v1/links
  
  

  ResponseError: Request to 'links' returned HTTP status code 500.
  Additional details from implementation:
  ServerSelectionTimeoutError: localhost:27017: [Errno 111] Connection refused (configured timeouts: socketTimeoutMS: 20000.0ms, connectTimeoutMS: 20000.0ms), Timeout: 30s, Topology Description: ]> (N/A)

  
  

• alexandria (alexandria-pbesol)

  https://alexandria.icams.rub.de/pbesol

  A new dataset of 415k stable and metastable materials calculated with the PBEsol and SCAN functionals

  Properties served by this database:

  By entry type (click to expand):
  • references

    • The full list of standard OPTIMADE properties.
  • structures

    • The full list of standard OPTIMADE properties.
    • _alexandria_band_gap

      Unit: eV
      Description: Electronic band gap.
      Type: float
      
    • _alexandria_band_gap_direct

      Unit: eV
      Description: Direct electronic band.
      Type: float
      
    • _alexandria_charges

      Description: Atomic charges.
      Type: float
      
    • _alexandria_decomposition

      Unit: eV/atom
      Description: Most likely decomposition channel.
      Type: string
      
    • _alexandria_dos_ef

      Unit: states/(eV*unit_cell)
      Description: Density of electronic states at the Fermi energy.
      Type: float
      
    • _alexandria_energy

      Unit: eV
      Description: Total energy of the structure.
      Type: float
      
    • _alexandria_energy_corrected

      Unit: eV
      Description: Total energy including pymatgen corrections.
      Type: float
      
    • _alexandria_forces

      Unit: eV/Angstrom
      Description: Forces on the atoms.
      Type: float
      
    • _alexandria_formation_energy_per_atom

      Unit: eV/atom
      Description: Formation energy.
      Type: float
      
    • _alexandria_hull_distance

      Unit: eV/atom
      Description: The distance from the global convex hull of thermodynamic stability.
      Type: float
      
    • _alexandria_magnetic_moments

      Unit: muB
      Description: Local magnetic moments.
      Type: float
      
    • _alexandria_magnetization

      Unit: muB/unit_cell
      Description: Total magnetization.
      Type: float
      
    • _alexandria_phase_separation_energy

      Unit: eV/atom
      Description: Phase separation energy. If hull_distance > 0, it is identical to hull_distance.
      Type: float
      
    • _alexandria_scan_band_gap

      Unit: eV
      Description: Electronic band gap (calculated with SCAN).
      Type: float
      
    • _alexandria_scan_band_gap_direct

      Unit: eV
      Description: Direct electronic band (calculated with SCAN).
      Type: float
      
    • _alexandria_scan_charges

      Description: Atomic charges (calculated with SCAN).
      Type: float
      
    • _alexandria_scan_decomposition

      Unit: eV/atom
      Description: Most likely decomposition channel (calculated with SCAN).
      Type: string
      
    • _alexandria_scan_dos_ef

      Unit: states/(eV*unit_cell)
      Description: Density of electronic states at the Fermi energy (calculated with SCAN).
      Type: float
      
    • _alexandria_scan_energy

      Unit: eV
      Description: Total energy of the structure (calculated with SCAN).
      Type: float
      
    • _alexandria_scan_energy_corrected

      Unit: eV
      Description: Total energy including pymatgen corrections (calculated with SCAN).
      Type: float
      
    • _alexandria_scan_forces

      Unit: eV/Angstrom
      Description: Forces on the atoms (calculated with SCAN).
      Type: float
      
    • _alexandria_scan_formation_energy_per_atom

      Unit: eV/atom
      Description: Formation energy (calculated with SCAN).
      Type: float
      
    • _alexandria_scan_hull_distance

      Unit: eV/atom
      Description: The distance from the global convex hull of thermodynamic stability (calculated with SCAN).
      Type: float
      
    • _alexandria_scan_magnetic_moments

      Unit: muB
      Description: Local magnetic moments (calculated with SCAN).
      Type: float
      
    • _alexandria_scan_magnetization

      Unit: muB/unit_cell
      Description: Total magnetization (calculated with SCAN).
      Type: float
      
    • _alexandria_scan_phase_separation_energy

      Unit: eV/atom
      Description: Phase separation energy (calculated with SCAN). If hull_distance > 0, it is identical to hull_distance.
      Type: float
      
    • _alexandria_scan_stress_tensor

      Unit: kbar
      Description: Stresses on the cell (calculated with SCAN).
      Type: float
      
    • _alexandria_space_group

      Description: Number of the space group.
      Type: integer
      
    • _alexandria_stress_tensor

      Unit: kbar
      Description: Stresses on the cell.
      Type: float
      
    • _alexandria_xc_functional

      Description: The exchange-correlation functional used for the default values.
      Type: string
      

  Validation

  ValidationResults of validation Passed 25 / 38

  ❌ https://alexandria.icams.rub.de/pbesol/v1/structures?page_limit=4&response_fields=lattice_vectors,immutable_id,chemical_formula_descriptive,cartesian_site_positions,nperiodic_dimensions,elements_ratios,elements,species,chemical_formula_reduced,structure_features,nsites,assemblies,last_modified,dimension_types,chemical_formula_hill,nelements,species_at_sites,chemical_formula_anonymous
  
  

  ResponseError: Request to 'structures?page_limit=4&response_fields=lattice_vectors,immutable_id,chemical_formula_descriptive,cartesian_site_positions,nperiodic_dimensions,elements_ratios,elements,species,chemical_formula_reduced,structure_features,nsites,assemblies,last_modified,dimension_types,chemical_formula_hill,nelements,species_at_sites,chemical_formula_anonymous' returned HTTP status code 500.
  Additional details from implementation:
  InFailedSqlTransaction: current transaction is aborted, commands ignored until end of transaction block
  (N/A)

  
  ❌ https://alexandria.icams.rub.de/pbesol/v1
  
  

  ResponseError: Unable to test endpoint `page_limit` parameter.

  
  ❌ https://alexandria.icams.rub.de/pbesol/v1/structures?page_limit=4&response_fields=lattice_vectors,immutable_id,chemical_formula_descriptive,cartesian_site_positions,nperiodic_dimensions,elements_ratios,elements,species,chemical_formula_reduced,structure_features,nsites,assemblies,last_modified,dimension_types,chemical_formula_hill,nelements,species_at_sites,chemical_formula_anonymous
  
  

  ResponseError: Request failed

  
  ❌ https://alexandria.icams.rub.de/pbesol/v1/structures?response_fields=_alexandria_forces,_alexandria_dos_ef,_alexandria_scan_energy_corrected&page_limit=1
  
  

  ResponseError: Request to 'structures?response_fields=_alexandria_forces,_alexandria_dos_ef,_alexandria_scan_energy_corrected&page_limit=1' returned HTTP status code 500.
  Additional details from implementation:
  InFailedSqlTransaction: current transaction is aborted, commands ignored until end of transaction block
  (N/A)

  
  ❌ https://alexandria.icams.rub.de/pbesol/v1/structures
  
  

  ResponseError: Request to 'structures' returned HTTP status code 500.
  Additional details from implementation:
  InFailedSqlTransaction: current transaction is aborted, commands ignored until end of transaction block
  (N/A)

  
  ❌ https://alexandria.icams.rub.de/pbesol/v1/structures
  
  

  ResponseError: Failed to get archetypal entry. Details: ResponseError: Request to 'structures' returned HTTP status code 500.
  Additional details from implementation:
  InFailedSqlTransaction: current transaction is aborted, commands ignored until end of transaction block
  (N/A)

  
  ❌ https://alexandria.icams.rub.de/pbesol/v1/references?filter=id%20%3C%20%2210.24435/materialscloud:5j-9m%22
  
  

  ResponseError: Request to 'references?filter=id < "10.24435/materialscloud:5j-9m"' returned HTTP status code 400.
  Additional details from implementation:
  Bad Request: only filtering by 'id' is supported on /references (N/A)

  
  ❌ https://alexandria.icams.rub.de/pbesol/v1/references?filter=id%20%3C%20%2210.24435/materialscloud:5j-9m%22
  
  

  ResponseError: Unable to perform mandatory query 'id < "10.24435/materialscloud:5j-9m"', which raised the error: ResponseError: Request to 'references?filter=id < "10.24435/materialscloud:5j-9m"' returned HTTP status code 400.
  Additional details from implementation:
  Bad Request: only filtering by 'id' is supported on /references (N/A)

  
  ❌ https://alexandria.icams.rub.de/pbesol/v1/references?filter=last_modified%20%3E=%20%222023-11-16T07:57:59Z%22
  
  

  ResponseError: Request to 'references?filter=last_modified >= "2023-11-16T07:57:59Z"' returned HTTP status code 400.
  Additional details from implementation:
  Bad Request: only filtering by 'id' is supported on /references (N/A)

  
  ❌ https://alexandria.icams.rub.de/pbesol/v1/references?filter=last_modified%20%3E=%20%222023-11-16T07:57:59Z%22
  
  

  ResponseError: Unable to perform mandatory query 'last_modified >= "2023-11-16T07:57:59Z"', which raised the error: ResponseError: Request to 'references?filter=last_modified >= "2023-11-16T07:57:59Z"' returned HTTP status code 400.
  Additional details from implementation:
  Bad Request: only filtering by 'id' is supported on /references (N/A)

  
  ❌ https://alexandria.icams.rub.de/pbesol/v1/references?filter=_crazyprovider_field=2
  
  

  ResponseError: Request to 'references?filter=_crazyprovider_field=2' returned HTTP status code 400.
  Additional details from implementation:
  Bad Request: only filtering by 'id' is supported on /references (N/A)

  
  ❌ https://alexandria.icams.rub.de/pbesol/v1/references?filter=_crazyprovider_field=2
  
  

  ResponseError: Failed to handle field from unknown provider; should return without affecting filter results

  
  ❌ https://alexandria.icams.rub.de/pbesol/v1/links
  
  

  ResponseError: Request to 'links' returned HTTP status code 500.
  Additional details from implementation:
  ServerSelectionTimeoutError: localhost:27017: [Errno 111] Connection refused (configured timeouts: socketTimeoutMS: 20000.0ms, connectTimeoutMS: 20000.0ms), Timeout: 30s, Topology Description: ]> (N/A)