The Materials Cloud 2D database (MC2D)

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{
  "id": "1394", 
  "metadata": {
    "id": "1394", 
    "conceptrecid": "1393", 
    "contributors": [
      {
        "familyname": "Campi", 
        "givennames": "Davide", 
        "affiliations": [
          "Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland", 
          "Dipartimento di Scienza dei Materiali, University of Milano-Bicocca, Via R.Cozzi 55, Milano, Italy"
        ], 
        "email": "davide.campi@unimib.it"
      }, 
      {
        "familyname": "Mounet", 
        "givennames": "Nicolas", 
        "affiliations": [
          "Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
        ]
      }, 
      {
        "familyname": "Gibertini", 
        "givennames": "Marco", 
        "affiliations": [
          "Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland", 
          "Dipartimento di Scienze Fisiche, Informatiche e Matematiche, University of Modena and Reggio Emilia, I-41125 Modena, Italy"
        ]
      }, 
      {
        "familyname": "Pizzi", 
        "givennames": "Giovanni", 
        "affiliations": [
          "Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
        ]
      }, 
      {
        "familyname": "Marzari", 
        "givennames": "Nicola", 
        "affiliations": [
          "Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
        ], 
        "email": "nicola.marzari@epfl.ch"
      }
    ], 
    "description": "Two-dimensional (2D) materials are among the most promising candidates for beyond silicon electronic and optoelectronic applications. Recently, their recognized importance, sparked a race to discover and characterize new 2D materials. Within few years the number of experimentally exfoliated or synthesized 2D materials went from a couple of dozens to few hundreds while the number theoretically predicted compounds reached a few thousands. In 2018 we first contributed to this effort with the identification of 1825 compounds that are either easily (1036) or potentially (789) exfoliable from experimentally known 3D compounds. In the present work we report on the new materials recently added to the 2D-portfolio thanks to the extension of the screening to an additional experimental database (MPDS) as well as the most up-to-date versions of the two databases (ICSD and COD) used in our previous work. This expansion led to the discovery of an additional 1252 unique monolayers bringing the total to 3077 compounds and, notably, almost doubling the number of easily exfoliable materials (2004). Moreover, we optimized the structural properties of all the materials (regardless of their binding energy or number of atoms in the unit cell) as isolated mono-layer and explored their electronic band structure. This archive entry contains the database of 2D materials in particular it contains the structural parameters for all the 3077 structures of the global Material Cloud 2D database as extracted from their bulk 3D parent, 2710 optimized 2D structures and 2345 electronic band structure together with the provenance of all data and calculations as stored by AiiDA.", 
    "owner": 574, 
    "_oai": {
      "id": "oai:materialscloud.org:1394"
    }, 
    "status": "published", 
    "title": "The Materials Cloud 2D database (MC2D)", 
    "_files": [
      {
        "description": "Aiida database with all the binding energy calculations, original structures, optimized structures and electronic band structures.", 
        "checksum": "md5:4f2c5455ae6250c58bf98974bc3c0661", 
        "size": 9030422256, 
        "key": "MC2D_export_20220622.aiida"
      }, 
      {
        "description": "2345 electronic band structure plots in xmgrace format.", 
        "checksum": "md5:d7372091f7231226029be8dc53d62b52", 
        "size": 224232312, 
        "key": "bands.zip"
      }, 
      {
        "description": "2710 2D structures geometrically optimizied as isolated monolayers using PBE functional in XSF and CIF format.", 
        "checksum": "md5:9b234721c75b9c4114c4d8d4aa1a948d", 
        "size": 5309505, 
        "key": "optimized_2d_structures.zip"
      }, 
      {
        "description": "Dictionaries containing the information on lattice matching between 606 materials with up to 6 atoms per unit cell.", 
        "checksum": "md5:85b2779852bd26bd6fafd8a778745431", 
        "size": 72352659, 
        "key": "lattice_matching.zip"
      }, 
      {
        "description": "3077 2D structures as extracted from the 3D parent (i.e. not optimized as isolated monolayers) in XSF and CIF format.", 
        "checksum": "md5:fd0008bca02af455c6cfdf6348661102", 
        "size": 5918052, 
        "key": "as_extracted_2d_structures.zip"
      }, 
      {
        "description": "List of dictionaries detailing the properties of each structure with a reference to the original 3D structure, binding energy calculation, as_extracted structures and where available optimized structures and electronic band structures.", 
        "checksum": "md5:bd474a8e2acdff71d162dd2303dfe288", 
        "size": 4771483, 
        "key": "structure_2d.json"
      }, 
      {
        "description": "Text files explaining the computational details.", 
        "checksum": "md5:e552d5fe0404cfd353e489aaa520ecc8", 
        "size": 3254, 
        "key": "Definitions_and_details.txt"
      }, 
      {
        "description": "PDF file summarizing the properties of the easily exfoliable materials with up to 6 atoms in the unit cell.", 
        "checksum": "md5:2701857b6c8c9bf06144584c0d8e3f33", 
        "size": 47732340, 
        "key": "supplementary_materials_ee_le6.pdf"
      }, 
      {
        "description": "PDF file summarizing the properties of the potentially exfoliable materials with up to 6 atoms in the unit cell.", 
        "checksum": "md5:495a00cd5660f9a0c495a287556e2783", 
        "size": 19839231, 
        "key": "supplementary_materials_pe_le6.pdf"
      }, 
      {
        "description": "Readme file", 
        "checksum": "md5:3041861ed841e70639aff37693ea1c52", 
        "size": 14048, 
        "key": "README.txt"
      }
    ], 
    "edited_by": 381, 
    "references": [
      {
        "citation": "D. Campi, N. Mounet, M. Gibertini, G. Pizzi & N. Marzari, In preparation (2022).", 
        "type": "Preprint"
      }
    ], 
    "publication_date": "Jun 24, 2022, 14:10:01", 
    "license_addendum": null, 
    "version": 1, 
    "mcid": "2022.84", 
    "is_last": true, 
    "keywords": [
      "2D materials", 
      "high-throughput", 
      "electronic structure"
    ], 
    "doi": "10.24435/materialscloud:36-nd", 
    "license": "Creative Commons Attribution 4.0 International"
  }, 
  "created": "2022-06-23T20:26:42.606424+00:00", 
  "revision": 15, 
  "updated": "2022-06-27T10:53:40.506919+00:00"
}