Short description: A platform for Open Science built for seamless sharing of resources in computational materials science

Project homepage: https://www.materialscloud.org

Index Meta-Database URL: https://www.materialscloud.org/optimade/main

Number of structures: 111,798

Databases served by this provider

• 2D topological insulators (2dtopo)

  https://optimade.materialscloud.org/main/2dtopo

  Quantum spin Hall insulator (QSHI) candidates through DFT band structure calculations.

  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.
    • _mcloud_ctime

      Description: Time when the node was created.
      Type: timestamp
      

  Validation

  ValidationResults of validation Passed 44 / 50

  ❌ https://optimade.materialscloud.org/main/2dtopo/v1/structures?filter=last_modified%20%3E=%20%222017-06-15T20:35:10.971288Z%22
  
  

  ResponseError: Supposedly inclusive query 'last_modified >= "2017-06-15T20:35:10.971288Z"' did not include original entry ID '344c97b6-0138-4b05-b782-6ab7a90e71dd' (with field 'last_modified' = 2017-06-15T20:35:10.971288Z) potentially indicating a problem with filtering on this field.

  
  ❌ https://optimade.materialscloud.org/main/2dtopo/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symmetry_operations_xyz
  
  

  ResponseError: Found unknown field 'space_group_symmetry_operations_xyz' that did not start with provider prefix '_mcloud_'

  
  ❌ https://optimade.materialscloud.org/main/2dtopo/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hall
  
  

  ResponseError: Found unknown field 'space_group_symbol_hall' that did not start with provider prefix '_mcloud_'

  
  ❌ https://optimade.materialscloud.org/main/2dtopo/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hermann_mauguin
  
  

  ResponseError: Found unknown field 'space_group_symbol_hermann_mauguin' that did not start with provider prefix '_mcloud_'

  
  ❌ https://optimade.materialscloud.org/main/2dtopo/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hermann_mauguin_extended
  
  

  ResponseError: Found unknown field 'space_group_symbol_hermann_mauguin_extended' that did not start with provider prefix '_mcloud_'

  
  ❌ https://optimade.materialscloud.org/main/2dtopo/v1/;%20testing%20queries%20for%20structures-%3Espace_group_it_number
  
  

  ResponseError: Found unknown field 'space_group_it_number' that did not start with provider prefix '_mcloud_'

  
  

• Automated high-throughput Wannierisation (autowannier)

  https://optimade.materialscloud.org/main/autowannier

  Validation results of an automated protocol for generating maximally-localized Wannier functions in a high-throughput framework.

  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.
    • _mcloud_ctime

      Description: Time when the node was created.
      Type: timestamp
      

  Validation

  ValidationResults of validation Passed 44 / 50

  ❌ https://optimade.materialscloud.org/main/autowannier/v1/structures?filter=last_modified%20%3E=%20%222019-09-24T10:32:46.846459Z%22
  
  

  ResponseError: Supposedly inclusive query 'last_modified >= "2019-09-24T10:32:46.846459Z"' did not include original entry ID '50a5a084-380c-4505-bb8b-b9d0de832df8' (with field 'last_modified' = 2019-09-24T10:32:46.846459Z) potentially indicating a problem with filtering on this field.

  
  ❌ https://optimade.materialscloud.org/main/autowannier/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symmetry_operations_xyz
  
  

  ResponseError: Found unknown field 'space_group_symmetry_operations_xyz' that did not start with provider prefix '_mcloud_'

  
  ❌ https://optimade.materialscloud.org/main/autowannier/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hall
  
  

  ResponseError: Found unknown field 'space_group_symbol_hall' that did not start with provider prefix '_mcloud_'

  
  ❌ https://optimade.materialscloud.org/main/autowannier/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hermann_mauguin
  
  

  ResponseError: Found unknown field 'space_group_symbol_hermann_mauguin' that did not start with provider prefix '_mcloud_'

  
  ❌ https://optimade.materialscloud.org/main/autowannier/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hermann_mauguin_extended
  
  

  ResponseError: Found unknown field 'space_group_symbol_hermann_mauguin_extended' that did not start with provider prefix '_mcloud_'

  
  ❌ https://optimade.materialscloud.org/main/autowannier/v1/;%20testing%20queries%20for%20structures-%3Espace_group_it_number
  
  

  ResponseError: Found unknown field 'space_group_it_number' that did not start with provider prefix '_mcloud_'

  
  

• CURATED covalent organic frameworks database (curated-cofs)

  https://optimade.materialscloud.org/main/curated-cofs

  Database of experimentally reported Covalent-Organic Frameworks (COFs), provided with DFT-optimized geometry and DDEC partial charges for molecular simulations.

  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.
    • _mcloud_ctime

      Description: Time when the node was created.
      Type: timestamp
      

  Validation

  ValidationResults of validation Passed 44 / 50

  ❌ https://optimade.materialscloud.org/main/curated-cofs/v1/structures?filter=last_modified%20%3E=%20%222019-02-23T04:48:56.515574Z%22
  
  

  ResponseError: Supposedly inclusive query 'last_modified >= "2019-02-23T04:48:56.515574Z"' did not include original entry ID '01455915-290f-433c-a261-bed0dfcf666f' (with field 'last_modified' = 2019-02-23T04:48:56.515574Z) potentially indicating a problem with filtering on this field.

  
  ❌ https://optimade.materialscloud.org/main/curated-cofs/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symmetry_operations_xyz
  
  

  ResponseError: Found unknown field 'space_group_symmetry_operations_xyz' that did not start with provider prefix '_mcloud_'

  
  ❌ https://optimade.materialscloud.org/main/curated-cofs/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hall
  
  

  ResponseError: Found unknown field 'space_group_symbol_hall' that did not start with provider prefix '_mcloud_'

  
  ❌ https://optimade.materialscloud.org/main/curated-cofs/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hermann_mauguin
  
  

  ResponseError: Found unknown field 'space_group_symbol_hermann_mauguin' that did not start with provider prefix '_mcloud_'

  
  ❌ https://optimade.materialscloud.org/main/curated-cofs/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hermann_mauguin_extended
  
  

  ResponseError: Found unknown field 'space_group_symbol_hermann_mauguin_extended' that did not start with provider prefix '_mcloud_'

  
  ❌ https://optimade.materialscloud.org/main/curated-cofs/v1/;%20testing%20queries%20for%20structures-%3Espace_group_it_number
  
  

  ResponseError: Found unknown field 'space_group_it_number' that did not start with provider prefix '_mcloud_'

  
  

• MC2D - Materials Cloud two-dimensional crystals database (mc2d)

  https://optimade.materialscloud.org/main/mc2d

  Two-dimensional (2D) materials from high-throughput computational exfoliation of experimentally known compounds.

  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.
    • _mcloud_band_gap

      Unit: eV
      Description: Band gap of the material.
      Type: float
      
    • _mcloud_ctime

      Description: Time when the node was created.
      Type: timestamp
      

  Validation

  ValidationResults of validation Passed 44 / 50

  ❌ https://optimade.materialscloud.org/main/mc2d/v1/structures?filter=last_modified%20%3E=%20%222022-03-29T08:51:44.190421Z%22
  
  

  ResponseError: Supposedly inclusive query 'last_modified >= "2022-03-29T08:51:44.190421Z"' did not include original entry ID '4c639453-08a7-42df-9d9a-8c41d259e1dc' (with field 'last_modified' = 2022-03-29T08:51:44.190421Z) potentially indicating a problem with filtering on this field.

  
  ❌ https://optimade.materialscloud.org/main/mc2d/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symmetry_operations_xyz
  
  

  ResponseError: Found unknown field 'space_group_symmetry_operations_xyz' that did not start with provider prefix '_mcloud_'

  
  ❌ https://optimade.materialscloud.org/main/mc2d/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hall
  
  

  ResponseError: Found unknown field 'space_group_symbol_hall' that did not start with provider prefix '_mcloud_'

  
  ❌ https://optimade.materialscloud.org/main/mc2d/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hermann_mauguin
  
  

  ResponseError: Found unknown field 'space_group_symbol_hermann_mauguin' that did not start with provider prefix '_mcloud_'

  
  ❌ https://optimade.materialscloud.org/main/mc2d/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hermann_mauguin_extended
  
  

  ResponseError: Found unknown field 'space_group_symbol_hermann_mauguin_extended' that did not start with provider prefix '_mcloud_'

  
  ❌ https://optimade.materialscloud.org/main/mc2d/v1/;%20testing%20queries%20for%20structures-%3Espace_group_it_number
  
  

  ResponseError: Found unknown field 'space_group_it_number' that did not start with provider prefix '_mcloud_'

  
  

• MC3D (PBE-v1) - Materials Cloud 3D Structures Database (mc3d-pbe-v1)

  https://optimade.materialscloud.org/main/mc3d-pbe-v1

  Curated set of relaxed three-dimensional crystal structures based on raw CIF data from the experimental databases MPDS, COD, and ICSD.

  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.
    • _mcloud_absolute_magnetization

      Unit: μB/cell
      Description: Absolute magnetization of the ferromagnetic solution, if it was found.
      Type: float
      
    • _mcloud_cell_volume

      Unit: ų
      Description: Cell volume.
      Type: float
      
    • _mcloud_ctime

      Description: Time when the node was created.
      Type: timestamp
      
    • _mcloud_mc3d_id

      Description: The unique MC3D ID assigned to the structure.
      Type: string
      
    • _mcloud_source_db

      Description: Source database, where the original crystal originates from.
      Type: string
      
    • _mcloud_source_db_id

      Description: Source database ID of the original crystal.
      Type: string
      
    • _mcloud_total_energy

      Unit: eV/cell
      Description: Total energy per cell calculated by DFT.
      Type: float
      
    • _mcloud_total_magnetization

      Unit: μB/cell
      Description: Total magnetization of the ferromagnetic solution, if it was found.
      Type: float
      

  Validation

  ValidationResults of validation Passed 44 / 51

  ❌ https://optimade.materialscloud.org/main/mc3d-pbe-v1/v1/structures?filter=last_modified%20%3E=%20%222025-08-29T16:08:15.094512+02:00%22
  
  

  ResponseError: Request to 'structures?filter=last_modified >= "2025-08-29T16:08:15.094512+02:00"' returned HTTP status code 500.
  Additional details from implementation:
  ValueError: could not convert string to float: '.094512 02:00' (N/A)

  
  ❌ https://optimade.materialscloud.org/main/mc3d-pbe-v1/v1/structures?filter=last_modified%20%3E=%20%222025-08-29T16:08:15.094512+02:00%22
  
  

  ResponseError: Unable to perform mandatory query 'last_modified >= "2025-08-29T16:08:15.094512+02:00"', which raised the error: ResponseError: Request to 'structures?filter=last_modified >= "2025-08-29T16:08:15.094512+02:00"' returned HTTP status code 500.
  Additional details from implementation:
  ValueError: could not convert string to float: '.094512 02:00' (N/A)

  
  ❌ https://optimade.materialscloud.org/main/mc3d-pbe-v1/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symmetry_operations_xyz
  
  

  ResponseError: Found unknown field 'space_group_symmetry_operations_xyz' that did not start with provider prefix '_mcloud_'

  
  ❌ https://optimade.materialscloud.org/main/mc3d-pbe-v1/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hall
  
  

  ResponseError: Found unknown field 'space_group_symbol_hall' that did not start with provider prefix '_mcloud_'

  
  ❌ https://optimade.materialscloud.org/main/mc3d-pbe-v1/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hermann_mauguin
  
  

  ResponseError: Found unknown field 'space_group_symbol_hermann_mauguin' that did not start with provider prefix '_mcloud_'

  
  ❌ https://optimade.materialscloud.org/main/mc3d-pbe-v1/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hermann_mauguin_extended
  
  

  ResponseError: Found unknown field 'space_group_symbol_hermann_mauguin_extended' that did not start with provider prefix '_mcloud_'

  
  ❌ https://optimade.materialscloud.org/main/mc3d-pbe-v1/v1/;%20testing%20queries%20for%20structures-%3Espace_group_it_number
  
  

  ResponseError: Found unknown field 'space_group_it_number' that did not start with provider prefix '_mcloud_'

  
  

• MC3D (PBEsol-v1) - Materials Cloud 3D Structures Database (mc3d-pbesol-v1)

  https://optimade.materialscloud.org/main/mc3d-pbesol-v1

  Curated set of relaxed three-dimensional crystal structures based on raw CIF data from the experimental databases MPDS, COD, and ICSD.

  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.
    • _mcloud_absolute_magnetization

      Unit: μB/cell
      Description: Absolute magnetization of the ferromagnetic solution, if it was found.
      Type: float
      
    • _mcloud_cell_volume

      Unit: ų
      Description: Cell volume.
      Type: float
      
    • _mcloud_ctime

      Description: Time when the node was created.
      Type: timestamp
      
    • _mcloud_mc3d_id

      Description: The unique MC3D ID assigned to the structure.
      Type: string
      
    • _mcloud_source_db

      Description: Source database, where the original crystal originates from.
      Type: string
      
    • _mcloud_source_db_id

      Description: Source database ID of the original crystal.
      Type: string
      
    • _mcloud_total_energy

      Unit: eV/cell
      Description: Total energy per cell calculated by DFT.
      Type: float
      
    • _mcloud_total_magnetization

      Unit: μB/cell
      Description: Total magnetization of the ferromagnetic solution, if it was found.
      Type: float
      

  Validation

  ValidationResults of validation Passed 44 / 51

  ❌ https://optimade.materialscloud.org/main/mc3d-pbesol-v1/v1/structures?filter=last_modified%20%3E=%20%222025-08-29T16:21:01.749657+02:00%22
  
  

  ResponseError: Request to 'structures?filter=last_modified >= "2025-08-29T16:21:01.749657+02:00"' returned HTTP status code 500.
  Additional details from implementation:
  ValueError: could not convert string to float: '.749657 02:00' (N/A)

  
  ❌ https://optimade.materialscloud.org/main/mc3d-pbesol-v1/v1/structures?filter=last_modified%20%3E=%20%222025-08-29T16:21:01.749657+02:00%22
  
  

  ResponseError: Unable to perform mandatory query 'last_modified >= "2025-08-29T16:21:01.749657+02:00"', which raised the error: ResponseError: Request to 'structures?filter=last_modified >= "2025-08-29T16:21:01.749657+02:00"' returned HTTP status code 500.
  Additional details from implementation:
  ValueError: could not convert string to float: '.749657 02:00' (N/A)

  
  ❌ https://optimade.materialscloud.org/main/mc3d-pbesol-v1/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symmetry_operations_xyz
  
  

  ResponseError: Found unknown field 'space_group_symmetry_operations_xyz' that did not start with provider prefix '_mcloud_'

  
  ❌ https://optimade.materialscloud.org/main/mc3d-pbesol-v1/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hall
  
  

  ResponseError: Found unknown field 'space_group_symbol_hall' that did not start with provider prefix '_mcloud_'

  
  ❌ https://optimade.materialscloud.org/main/mc3d-pbesol-v1/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hermann_mauguin
  
  

  ResponseError: Found unknown field 'space_group_symbol_hermann_mauguin' that did not start with provider prefix '_mcloud_'

  
  ❌ https://optimade.materialscloud.org/main/mc3d-pbesol-v1/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hermann_mauguin_extended
  
  

  ResponseError: Found unknown field 'space_group_symbol_hermann_mauguin_extended' that did not start with provider prefix '_mcloud_'

  
  ❌ https://optimade.materialscloud.org/main/mc3d-pbesol-v1/v1/;%20testing%20queries%20for%20structures-%3Espace_group_it_number
  
  

  ResponseError: Found unknown field 'space_group_it_number' that did not start with provider prefix '_mcloud_'

  
  

• MC3D (PBEsol-v2) - Materials Cloud 3D Structures Database (mc3d-pbesol-v2)

  https://optimade.materialscloud.org/main/mc3d-pbesol-v2

  Curated set of relaxed three-dimensional crystal structures based on raw CIF data from the experimental databases MPDS, COD, and ICSD.

  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.
    • _mcloud_absolute_magnetization

      Unit: μB/cell
      Description: Absolute magnetization of the ferromagnetic solution, if it was found.
      Type: float
      
    • _mcloud_cell_volume

      Unit: ų
      Description: Cell volume.
      Type: float
      
    • _mcloud_ctime

      Description: Time when the node was created.
      Type: timestamp
      
    • _mcloud_mc3d_id

      Description: The unique MC3D ID assigned to the structure.
      Type: string
      
    • _mcloud_source_db

      Description: Source database, where the original crystal originates from.
      Type: string
      
    • _mcloud_source_db_id

      Description: Source database ID of the original crystal.
      Type: string
      
    • _mcloud_total_energy

      Unit: eV/cell
      Description: Total energy per cell calculated by DFT.
      Type: float
      
    • _mcloud_total_magnetization

      Unit: μB/cell
      Description: Total magnetization of the ferromagnetic solution, if it was found.
      Type: float
      

  Validation

  ValidationResults of validation Passed 44 / 51

  ❌ https://optimade.materialscloud.org/main/mc3d-pbesol-v2/v1/structures?filter=last_modified%20%3E=%20%222025-09-08T17:17:28.704477+02:00%22
  
  

  ResponseError: Request to 'structures?filter=last_modified >= "2025-09-08T17:17:28.704477+02:00"' returned HTTP status code 500.
  Additional details from implementation:
  ValueError: could not convert string to float: '.704477 02:00' (N/A)

  
  ❌ https://optimade.materialscloud.org/main/mc3d-pbesol-v2/v1/structures?filter=last_modified%20%3E=%20%222025-09-08T17:17:28.704477+02:00%22
  
  

  ResponseError: Unable to perform mandatory query 'last_modified >= "2025-09-08T17:17:28.704477+02:00"', which raised the error: ResponseError: Request to 'structures?filter=last_modified >= "2025-09-08T17:17:28.704477+02:00"' returned HTTP status code 500.
  Additional details from implementation:
  ValueError: could not convert string to float: '.704477 02:00' (N/A)

  
  ❌ https://optimade.materialscloud.org/main/mc3d-pbesol-v2/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symmetry_operations_xyz
  
  

  ResponseError: Found unknown field 'space_group_symmetry_operations_xyz' that did not start with provider prefix '_mcloud_'

  
  ❌ https://optimade.materialscloud.org/main/mc3d-pbesol-v2/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hall
  
  

  ResponseError: Found unknown field 'space_group_symbol_hall' that did not start with provider prefix '_mcloud_'

  
  ❌ https://optimade.materialscloud.org/main/mc3d-pbesol-v2/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hermann_mauguin
  
  

  ResponseError: Found unknown field 'space_group_symbol_hermann_mauguin' that did not start with provider prefix '_mcloud_'

  
  ❌ https://optimade.materialscloud.org/main/mc3d-pbesol-v2/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hermann_mauguin_extended
  
  

  ResponseError: Found unknown field 'space_group_symbol_hermann_mauguin_extended' that did not start with provider prefix '_mcloud_'

  
  ❌ https://optimade.materialscloud.org/main/mc3d-pbesol-v2/v1/;%20testing%20queries%20for%20structures-%3Espace_group_it_number
  
  

  ResponseError: Found unknown field 'space_group_it_number' that did not start with provider prefix '_mcloud_'

  
  

• Pyrene-based metal organic frameworks (pyrene-mofs)

  https://optimade.materialscloud.org/main/pyrene-mofs

  Pyrene Metal Organic Frameworks (MOFs).

  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.
    • _mcloud_ctime

      Description: Time when the node was created.
      Type: timestamp
      

  Validation

  ValidationResults of validation Passed 44 / 50

  ❌ https://optimade.materialscloud.org/main/pyrene-mofs/v1/structures?filter=last_modified%20%3E=%20%222020-08-04T22:48:56.364222Z%22
  
  

  ResponseError: Supposedly inclusive query 'last_modified >= "2020-08-04T22:48:56.364222Z"' did not include original entry ID '7b7f1ad9-0289-4636-b1cd-7843e45e6c98' (with field 'last_modified' = 2020-08-04T22:48:56.364222Z) potentially indicating a problem with filtering on this field.

  
  ❌ https://optimade.materialscloud.org/main/pyrene-mofs/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symmetry_operations_xyz
  
  

  ResponseError: Found unknown field 'space_group_symmetry_operations_xyz' that did not start with provider prefix '_mcloud_'

  
  ❌ https://optimade.materialscloud.org/main/pyrene-mofs/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hall
  
  

  ResponseError: Found unknown field 'space_group_symbol_hall' that did not start with provider prefix '_mcloud_'

  
  ❌ https://optimade.materialscloud.org/main/pyrene-mofs/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hermann_mauguin
  
  

  ResponseError: Found unknown field 'space_group_symbol_hermann_mauguin' that did not start with provider prefix '_mcloud_'

  
  ❌ https://optimade.materialscloud.org/main/pyrene-mofs/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hermann_mauguin_extended
  
  

  ResponseError: Found unknown field 'space_group_symbol_hermann_mauguin_extended' that did not start with provider prefix '_mcloud_'

  
  ❌ https://optimade.materialscloud.org/main/pyrene-mofs/v1/;%20testing%20queries%20for%20structures-%3Espace_group_it_number
  
  

  ResponseError: Found unknown field 'space_group_it_number' that did not start with provider prefix '_mcloud_'

  
  

• SrTiO3-CeO2 interfaces (stoceriaitf)

  https://optimade.materialscloud.org/main/stoceriaitf

  Refining random structure searching results of SrTiO3-CeO2 interfaces, and exploring how it can affect ionic conduction. Candidate structures of the DFT validation calculations.

  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.
    • _mcloud_ctime

      Description: Time when the node was created.
      Type: timestamp
      

  Validation

  ValidationResults of validation Passed 44 / 50

  ❌ https://optimade.materialscloud.org/main/stoceriaitf/v1/structures?filter=last_modified%20%3E=%20%222018-08-28T19:57:02.673483Z%22
  
  

  ResponseError: Supposedly inclusive query 'last_modified >= "2018-08-28T19:57:02.673483Z"' did not include original entry ID '3f9acb95-22cd-41cd-954f-6f3930de8a61' (with field 'last_modified' = 2018-08-28T19:57:02.673483Z) potentially indicating a problem with filtering on this field.

  
  ❌ https://optimade.materialscloud.org/main/stoceriaitf/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symmetry_operations_xyz
  
  

  ResponseError: Found unknown field 'space_group_symmetry_operations_xyz' that did not start with provider prefix '_mcloud_'

  
  ❌ https://optimade.materialscloud.org/main/stoceriaitf/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hall
  
  

  ResponseError: Found unknown field 'space_group_symbol_hall' that did not start with provider prefix '_mcloud_'

  
  ❌ https://optimade.materialscloud.org/main/stoceriaitf/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hermann_mauguin
  
  

  ResponseError: Found unknown field 'space_group_symbol_hermann_mauguin' that did not start with provider prefix '_mcloud_'

  
  ❌ https://optimade.materialscloud.org/main/stoceriaitf/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hermann_mauguin_extended
  
  

  ResponseError: Found unknown field 'space_group_symbol_hermann_mauguin_extended' that did not start with provider prefix '_mcloud_'

  
  ❌ https://optimade.materialscloud.org/main/stoceriaitf/v1/;%20testing%20queries%20for%20structures-%3Espace_group_it_number
  
  

  ResponseError: Found unknown field 'space_group_it_number' that did not start with provider prefix '_mcloud_'

  
  

• Hidden spontaneous polarisation in the chalcohalide photovoltaic Sn2SbS2I3 (tin-antimony-sulfoiodide)

  https://optimade.materialscloud.org/main/tin-antimony-sulfoiodide

  Structural, dynamic and electronic characterisation of a novel mixed-metal chalcohalide revealing hidden symmetry breaking and spontaneous polarisation.

  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.
    • _mcloud_ctime

      Description: Time when the node was created.
      Type: timestamp
      

  Validation

  ValidationResults of validation Passed 44 / 50

  ❌ https://optimade.materialscloud.org/main/tin-antimony-sulfoiodide/v1/structures?filter=last_modified%20%3E=%20%222020-08-25T16:46:28.569777Z%22
  
  

  ResponseError: Supposedly inclusive query 'last_modified >= "2020-08-25T16:46:28.569777Z"' did not include original entry ID '0556f996-11b8-4566-8b37-6a7980580dad' (with field 'last_modified' = 2020-08-25T16:46:28.569777Z) potentially indicating a problem with filtering on this field.

  
  ❌ https://optimade.materialscloud.org/main/tin-antimony-sulfoiodide/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symmetry_operations_xyz
  
  

  ResponseError: Found unknown field 'space_group_symmetry_operations_xyz' that did not start with provider prefix '_mcloud_'

  
  ❌ https://optimade.materialscloud.org/main/tin-antimony-sulfoiodide/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hall
  
  

  ResponseError: Found unknown field 'space_group_symbol_hall' that did not start with provider prefix '_mcloud_'

  
  ❌ https://optimade.materialscloud.org/main/tin-antimony-sulfoiodide/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hermann_mauguin
  
  

  ResponseError: Found unknown field 'space_group_symbol_hermann_mauguin' that did not start with provider prefix '_mcloud_'

  
  ❌ https://optimade.materialscloud.org/main/tin-antimony-sulfoiodide/v1/;%20testing%20queries%20for%20structures-%3Espace_group_symbol_hermann_mauguin_extended
  
  

  ResponseError: Found unknown field 'space_group_symbol_hermann_mauguin_extended' that did not start with provider prefix '_mcloud_'

  
  ❌ https://optimade.materialscloud.org/main/tin-antimony-sulfoiodide/v1/;%20testing%20queries%20for%20structures-%3Espace_group_it_number
  
  

  ResponseError: Found unknown field 'space_group_it_number' that did not start with provider prefix '_mcloud_'