High-throughput computational screening for solid-state Li-ion conductors

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{
  "metadata": {
    "edited_by": 576, 
    "owner": 381, 
    "_oai": {
      "id": "oai:materialscloud.org:2158"
    }, 
    "description": "We present a computational screening of experimental structural repositories for fast Li-ion conductors, with the goal of finding new candidate materials for application as solid-state electrolytes in next-generation batteries. We start from ~1400 unique Li-containing materials, of which ~900 are insulators at the level of density-functional theory. For those, we calculate the diffusion coefficient in a highly automated fashion, using extensive molecular dynamics simulations on a potential energy surface (the recently published pinball model) fitted on first-principles forces. The ~130 most promising candidates are studied with full first-principles molecular dynamics, first at high temperature and then more extensively for the 78 most promising candidates. The results of the first-principles simulations of the candidate solid-state electrolytes found are discussed in detail.\n\nUpdate April 2024:\nFiles are added that facilitate the Materials Cloud Archive OPTIMADE service to serve the structural data of this Archive entry via an OPTIMADE API. The molecular dynamics trajectories are served as individual structures per time-step.", 
    "mcid": "2024.65", 
    "id": "2158", 
    "license": "Creative Commons Attribution 4.0 International", 
    "license_addendum": "", 
    "references": [
      {
        "citation": "L. Kahle, A. Marcolongo, N. Marzari, arXiv:1909.00623 [cond-mat], September 2019", 
        "type": "Preprint", 
        "url": "https://arxiv.org/abs/1909.00623", 
        "comment": "Preprint where the data is discussed", 
        "doi": ""
      }, 
      {
        "citation": "L. Kahle, A. Marcolongo, N. Marzari, Energy & Environmental Science 13, 928-948 (2020)", 
        "type": "Journal reference", 
        "url": "https://pubs.rsc.org/en/content/articlelanding/2020/ee/c9ee02457c", 
        "comment": "Paper in which the method and data are described", 
        "doi": "10.1039/C9EE02457C"
      }
    ], 
    "doi": "10.24435/materialscloud:vg-ya", 
    "keywords": [
      "first-principles molecular dynamics", 
      "Li-ion conductors", 
      "solid-state electrolytes", 
      "computational high-throughput screening", 
      "MARVEL/Inc1 ", 
      "BIG-MAP"
    ], 
    "contributors": [
      {
        "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, 1015 Lausanne, Switzerland"
        ], 
        "familyname": "Kahle", 
        "email": "leonid.kahle@epfl.ch", 
        "givennames": "Leonid"
      }, 
      {
        "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, 1015 Lausanne, Switzerland"
        ], 
        "familyname": "Marcolongo", 
        "givennames": "Aris"
      }, 
      {
        "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, 1015 Lausanne, Switzerland"
        ], 
        "familyname": "Marzari", 
        "email": "nicola.marzari@epfl.ch", 
        "givennames": "Nicola"
      }
    ], 
    "conceptrecid": "255", 
    "version": 2, 
    "publication_date": "Apr 26, 2024, 18:23:46", 
    "is_last": true, 
    "status": "published", 
    "_files": [
      {
        "size": 908, 
        "checksum": "md5:3adef433ac13a114c8d9d8f95571d917", 
        "description": "README where the content of the aiida-export file is explained in more detail, including the group names.", 
        "key": "README.txt"
      }, 
      {
        "size": 21298220514, 
        "checksum": "md5:99de1623cf3f1b73e0055e6fe0e45ebe", 
        "description": "The AiiDA-export file screening.aiida contains the first-principles molecular dynamics simulations and results trajectories as described in the README.", 
        "key": "screening.aiida"
      }, 
      {
        "size": 8483892555, 
        "checksum": "md5:47486a87ffb461ae51b3d696fe40584b", 
        "description": "JSON Lines file containing the data served by the OPTIMADE API.", 
        "key": "optimade.jsonl.gz"
      }, 
      {
        "size": 238, 
        "checksum": "md5:ef6ee3ae9c9e66c5bda16bdedda0dfc6", 
        "description": "Configuration file for the Materials Cloud Archive OPTIMADE service.", 
        "key": "optimade.yaml"
      }
    ], 
    "title": "High-throughput computational screening for solid-state Li-ion conductors"
  }, 
  "id": "2158", 
  "updated": "2024-04-26T16:23:47.003088+00:00", 
  "created": "2024-04-25T22:01:29.737748+00:00", 
  "revision": 2
}