On-the-fly assessment of diffusion barriers of disordered transition metal oxyfluorides using local descriptors


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{
  "id": "842", 
  "updated": "2021-05-25T08:57:00.976437+00:00", 
  "metadata": {
    "description": "The dataset contains the result of 48 Nudged Elastic Band calculations of Li(2-x)VO2F diffusion barriers in the format of Atomic Simulation Environment (ASE) trajectories. The NEB was performed with VASP, using projector augmented-wave (PAW) method to describe electron-ion interaction. The disordered rock salt cells were created using a 3 x 4 x 4 supercell containing 96 atoms (in case of no vacancies). PBE is used as XC functional while a rotationally invariant Hubbard U correction was applied to the d orbital of V with a U value of 3.25 eV. See more details in the paper.", 
    "contributors": [
      {
        "affiliations": [
          "Department of Energy Conversion and Storage, Technical University of Denmark, Kgs. Lyngby, DK-2800, Denmark"
        ], 
        "givennames": "Jin Hyun", 
        "familyname": "Chang"
      }, 
      {
        "affiliations": [
          "Department of Energy Conversion and Storage, Technical University of Denmark, Kgs. Lyngby, DK-2800, Denmark"
        ], 
        "givennames": "Peter Bj\u00f8rn", 
        "familyname": "J\u00f8rgensen"
      }, 
      {
        "affiliations": [
          "Department of Energy Conversion and Storage, Technical University of Denmark, Kgs. Lyngby, DK-2800, Denmark"
        ], 
        "givennames": "Simon", 
        "familyname": "Loftager"
      }, 
      {
        "affiliations": [
          "Department of Energy Conversion and Storage, Technical University of Denmark, Kgs. Lyngby, DK-2800, Denmark"
        ], 
        "givennames": "Arghya", 
        "familyname": "Bhowmik"
      }, 
      {
        "affiliations": [
          "Department of Energy Conversion and Storage, Technical University of Denmark, Kgs. Lyngby, DK-2800, Denmark"
        ], 
        "givennames": "Juan Mar\u00eda", 
        "familyname": "Garc\u00eda Lastra"
      }, 
      {
        "email": "teve@dtu.dk", 
        "givennames": "Tejs", 
        "affiliations": [
          "Department of Energy Conversion and Storage, Technical University of Denmark, Kgs. Lyngby, DK-2800, Denmark"
        ], 
        "familyname": "Vegge"
      }
    ], 
    "title": "On-the-fly assessment of diffusion barriers of disordered transition metal oxyfluorides using local descriptors", 
    "license_addendum": null, 
    "mcid": "2021.69", 
    "id": "842", 
    "is_last": true, 
    "_oai": {
      "id": "oai:materialscloud.org:842"
    }, 
    "publication_date": "May 03, 2021, 15:40:22", 
    "edited_by": 387, 
    "status": "published", 
    "version": 1, 
    "license": "Creative Commons Attribution 4.0 International", 
    "_files": [
      {
        "key": "trajectories.tar.gz", 
        "size": 773608, 
        "description": "Contains the result of 48 NEB calculations in the form of ASE trajectory files", 
        "checksum": "md5:ede113e0ed91965c6f2982276b0c9bfc"
      }, 
      {
        "key": "parse_traj.py", 
        "size": 7964, 
        "description": "Python script to parse the trajectory files and create the features used for the machine learning model as a json file.", 
        "checksum": "md5:4c29c3b8b79ccebd545fa17ab0abce54"
      }
    ], 
    "owner": 387, 
    "keywords": [
      "FET-OPEN", 
      "BIG-MAP", 
      "LiRichFCC", 
      "Villum Foundation Young Investigator Programme", 
      "machine learning", 
      "nudged elastic band", 
      "lithium diffusion"
    ], 
    "references": [
      {
        "type": "Journal reference", 
        "url": "https://doi.org/10.1016/j.electacta.2021.138551", 
        "doi": "10.1016/j.electacta.2021.138551", 
        "citation": "J. H. Chang, P. B. J\u00f8rgensen, S. Loftager, A. Bhowmik, J. M. G. Lastra, T. Vegge, Electrochima Acta 388,  138551 (2021)", 
        "comment": "Paper in which the data is described and a prediction model is devised based on the data."
      }
    ], 
    "conceptrecid": "841", 
    "doi": "10.24435/materialscloud:9v-3q"
  }, 
  "revision": 5, 
  "created": "2021-05-03T09:25:20.449748+00:00"
}