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OPTIMADE provider "Alexandria" (id: alexandria)

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General information

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

Project homepage: https://tddft.org/bmg

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

Number of structures: 5,055,842

Detailed information

(information checked on Saturday July 27, 2024 at 05:29 UTC)
Index metaDB (/info)State of the /info endpoint of the index meta-database found found Index metaDB versionVersion of the index meta-database v1 Index metaDB (/links)State of the /links endpoint of the index meta-database found found

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 57 / 58
    ❌ https://alexandria.icams.rub.de/pbe/v1/structures?filter=3%20%3E%20nperiodic_dimensions

    ResponseError: Query nperiodic_dimensions < 3 did not work both ways around: 3 > nperiodic_dimensions, returning a different number of results each time (as reported by `meta->data_returned`)


  • 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 57 / 57

    No errors reported.