Atomic structures of 100nm x 100nm large oxide-, nitride-, sulfide-, and phosphide-derived copper surfaces

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{
  "metadata": {
    "is_last": true, 
    "version": 1, 
    "title": "Atomic structures of 100nm x 100nm large oxide-, nitride-, sulfide-, and phosphide-derived copper surfaces", 
    "keywords": [
      "Surface structure", 
      "Copper", 
      "Atomic coordinates"
    ], 
    "description": "Cif files of relaxed \"derived\" copper surfaces from Cu2O, Cu2S, Cu3N, and Cu3P using EMT and published in J Gauthier, JH Stenlid, F Abild-Pedersen, M Head-Gordon, AT Bell, ACS Energy Letters, \"The role of roughening to enhance selectivity to C2+ products during CO2 electroreduction on copper\" (2021). These structures were used to evaluate the effect of roughening on catalytic selectivity of copper in electrochemcial CO2 reduction into valuable products such as fuels and commodity chemicals.", 
    "license": "Creative Commons Attribution 4.0 International", 
    "references": [
      {
        "url": "https://doi.org/10.1021/acsenergylett.1c01485", 
        "type": "Journal reference", 
        "citation": "J Gauthier, JH Stenlid, F Abild-Pedersen, M Head-Gordon, AT Bell, ACS Energy Letters 6, 3252-3260 (2021)", 
        "doi": "10.1021/acsenergylett.1c01485"
      }
    ], 
    "doi": "10.24435/materialscloud:3s-7w", 
    "conceptrecid": "982", 
    "publication_date": "Aug 12, 2021, 20:22:06", 
    "edited_by": 497, 
    "_oai": {
      "id": "oai:materialscloud.org:983"
    }, 
    "contributors": [
      {
        "affiliations": [
          "Chemical Sciences Division, Lawrence Berkeley National Laboratory, USA", 
          "Department of Chemical and Biomolecular Engineering, University of California, Berkeley, USA"
        ], 
        "familyname": "Gauthier", 
        "givennames": "Joseph"
      }, 
      {
        "affiliations": [
          "SUNCAT Center for Interface Science and Catalysis, Chemical Engineering Department, Stanford University, USA", 
          "SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, USA"
        ], 
        "email": "kjhstenlid@gmail.com", 
        "familyname": "Halldin Stenlid", 
        "givennames": "Joakim"
      }, 
      {
        "affiliations": [
          "SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, USA"
        ], 
        "familyname": "Abild-Pedersen", 
        "givennames": "Frank"
      }, 
      {
        "affiliations": [
          "Chemical Sciences Division, Lawrence Berkeley National Laboratory, USA", 
          "Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, USA"
        ], 
        "familyname": "Head-Gordon", 
        "givennames": "Martin"
      }, 
      {
        "affiliations": [
          "Chemical Sciences Division, Lawrence Berkeley National Laboratory, USA", 
          "Department of Chemical and Biomolecular Engineering, University of California, Berkeley, USA"
        ], 
        "familyname": "Bell", 
        "givennames": "Alexis T."
      }
    ], 
    "owner": 497, 
    "license_addendum": "While we encourage free usage of the structures, please cite the original paper where applicable.", 
    "mcid": "2021.134", 
    "_files": [
      {
        "size": 436139407, 
        "checksum": "md5:72a79a13ca8b450dad4fa59e1948b028", 
        "description": "Cif files of relaxed \"derived\" copper surfaces from Cu2O, Cu2S, Cu3N, and Cu3P using EMT", 
        "key": "derived-and-relaxed_surface_structures.zip"
      }
    ], 
    "id": "983", 
    "status": "published"
  }, 
  "revision": 8, 
  "updated": "2021-09-17T23:33:49.907387+00:00", 
  "created": "2021-08-11T21:01:07.602811+00:00", 
  "id": "983"
}