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: 35,575

Databases served by this provider

• 2D topological insulators (2dtopo)

  https://optimade.materialscloud.io/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 43 / 50

  ❌ https://optimade.materialscloud.io/main/2dtopo/v1/structures?page_limit=4&response_fields=structure_features,assemblies,species,nelements,nperiodic_dimensions,last_modified,immutable_id,elements,cartesian_site_positions,nsites,chemical_formula_reduced,dimension_types,chemical_formula_descriptive,species_at_sites,chemical_formula_hill,elements_ratios,lattice_vectors,chemical_formula_anonymous
  
  

  ResponseError: No query was performed, but `data_returned` != `data_available` 208 vs 0.

  
  ❌ https://optimade.materialscloud.io/main/2dtopo/v1/structures?filter=last_modified%20%3E=%20%222016-08-29T13:12:17.288301Z%22
  
  

  ResponseError: Supposedly inclusive query 'last_modified >= "2016-08-29T13:12:17.288301Z"' did not include original entry ID '4716811c-95fb-4363-a233-cf5ee0b505b0' (with field 'last_modified' = 2016-08-29T13:12:17.288301Z) potentially indicating a problem with filtering on this field.

  
  ❌ https://optimade.materialscloud.io/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.io/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.io/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.io/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.io/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.io/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.io/main/autowannier/v1/structures?filter=last_modified%20%3E=%20%222019-09-24T10:33:12.209555Z%22
  
  

  ResponseError: Supposedly inclusive query 'last_modified >= "2019-09-24T10:33:12.209555Z"' did not include original entry ID '7d6bf4c5-e60a-4a1e-872a-5dcd9e375cc1' (with field 'last_modified' = 2019-09-24T10:33:12.209555Z) potentially indicating a problem with filtering on this field.

  
  ❌ https://optimade.materialscloud.io/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.io/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.io/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.io/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.io/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.io/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 43 / 50

  ❌ https://optimade.materialscloud.io/main/curated-cofs/v1/structures?page_limit=4&response_fields=structure_features,assemblies,species,nelements,nperiodic_dimensions,last_modified,immutable_id,elements,cartesian_site_positions,nsites,chemical_formula_reduced,dimension_types,chemical_formula_descriptive,species_at_sites,chemical_formula_hill,elements_ratios,lattice_vectors,chemical_formula_anonymous
  
  

  ResponseError: No query was performed, but `data_returned` != `data_available` 3813 vs 0.

  
  ❌ https://optimade.materialscloud.io/main/curated-cofs/v1/structures?filter=last_modified%20%3E=%20%222019-02-17T23:45:51.413850Z%22
  
  

  ResponseError: Supposedly inclusive query 'last_modified >= "2019-02-17T23:45:51.413850Z"' did not include original entry ID '013e80e0-b82e-433c-9bfc-5ca87427c4da' (with field 'last_modified' = 2019-02-17T23:45:51.413850Z) potentially indicating a problem with filtering on this field.

  
  ❌ https://optimade.materialscloud.io/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.io/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.io/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.io/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.io/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.io/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.io/main/mc2d/v1/structures?filter=last_modified%20%3E=%20%222022-06-30T14:03:56.260529Z%22
  
  

  ResponseError: Supposedly inclusive query 'last_modified >= "2022-06-30T14:03:56.260529Z"' did not include original entry ID '32921125-24ca-4250-a08b-cc16a9dcb819' (with field 'last_modified' = 2022-06-30T14:03:56.260529Z) potentially indicating a problem with filtering on this field.

  
  ❌ https://optimade.materialscloud.io/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.io/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.io/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.io/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.io/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.io/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_ctime

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

  Validation

  ValidationResults of validation Passed 44 / 51

  ❌ https://optimade.materialscloud.io/main/mc3d-pbe-v1/v1/structures?filter=last_modified%20%3E=%20%222022-02-14T16:47:25.936706+01:00%22
  
  

  ResponseError: Request to 'structures?filter=last_modified >= "2022-02-14T16:47:25.936706+01:00"' returned HTTP status code 500.
  Additional details from implementation:
  ValueError: could not convert string to float: '.936706 01:00' (N/A)

  
  ❌ https://optimade.materialscloud.io/main/mc3d-pbe-v1/v1/structures?filter=last_modified%20%3E=%20%222022-02-14T16:47:25.936706+01:00%22
  
  

  ResponseError: Unable to perform mandatory query 'last_modified >= "2022-02-14T16:47:25.936706+01:00"', which raised the error: ResponseError: Request to 'structures?filter=last_modified >= "2022-02-14T16:47:25.936706+01:00"' returned HTTP status code 500.
  Additional details from implementation:
  ValueError: could not convert string to float: '.936706 01:00' (N/A)

  
  ❌ https://optimade.materialscloud.io/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.io/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.io/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.io/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.io/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_'

  
  

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

  https://optimade.materialscloud.io/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.io/main/pyrene-mofs/v1/structures?filter=last_modified%20%3E=%20%222020-08-04T18:59:05.021444Z%22
  
  

  ResponseError: Supposedly inclusive query 'last_modified >= "2020-08-04T18:59:05.021444Z"' did not include original entry ID 'a02df4dc-80d7-4071-8051-fd23ebb66c9f' (with field 'last_modified' = 2020-08-04T18:59:05.021444Z) potentially indicating a problem with filtering on this field.

  
  ❌ https://optimade.materialscloud.io/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.io/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.io/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.io/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.io/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.io/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.io/main/stoceriaitf/v1/structures?filter=last_modified%20%3E=%20%222018-09-01T17:16:37.216047Z%22
  
  

  ResponseError: Supposedly inclusive query 'last_modified >= "2018-09-01T17:16:37.216047Z"' did not include original entry ID '2eaaa7ab-ac29-434f-8d14-5dac4987068c' (with field 'last_modified' = 2018-09-01T17:16:37.216047Z) potentially indicating a problem with filtering on this field.

  
  ❌ https://optimade.materialscloud.io/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.io/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.io/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.io/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.io/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_'

  
  

• Applicability of tail-corrections in the molecular simulations of porous materials (tc-applicability)

  https://optimade.materialscloud.io/main/tc-applicability

  Tail-corrections in molecular simulations for adsorption of gasses in a diverse set of nanoporous crystalline materials (zeolites, Covalent Organic Framworks (COFs), and 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 22 / 22

  No errors reported.

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

  https://optimade.materialscloud.io/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.io/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.io/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.io/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.io/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.io/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.io/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_'