The rule of four: anomalous stoichiometries of inorganic compounds


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{
  "id": "1838", 
  "updated": "2023-07-27T07:14:14.972480+00:00", 
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  "metadata": {
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    "contributors": [
      {
        "familyname": "Gazzarrini", 
        "givennames": "Elena", 
        "email": "elena.gazzarrini@cern.ch", 
        "affiliations": [
          "Theory and Simulation of Materials (THEOS) and National Center for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
        ]
      }, 
      {
        "familyname": "Cersonsky", 
        "givennames": "Rose K.", 
        "email": "rose.cersonsky@wisc.edu", 
        "affiliations": [
          "Department of Chemical and Biological Engineering, University of Wisconsin - Madison, Madison, Wisconsin, USA"
        ]
      }, 
      {
        "familyname": "Bercx", 
        "givennames": "Marnik", 
        "email": "marnik.bercx@epfl.ch", 
        "affiliations": [
          "Theory and Simulation of Materials (THEOS) and National Center for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
        ]
      }, 
      {
        "familyname": "Adorf", 
        "givennames": "Carl S.", 
        "email": "carl.simon.adorf@gmail.com", 
        "affiliations": [
          "Theory and Simulation of Materials (THEOS) and National Center for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
        ]
      }, 
      {
        "familyname": "Marzari", 
        "givennames": "Nicola", 
        "email": "nicola.marzari@epfl.ch", 
        "affiliations": [
          "Theory and Simulation of Materials (THEOS) and National Center for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
        ]
      }
    ], 
    "title": "The rule of four: anomalous stoichiometries of inorganic compounds", 
    "license": "Creative Commons Attribution 4.0 International", 
    "mcid": "2023.116", 
    "doi": "10.24435/materialscloud:fm-za", 
    "description": "Why are materials with specific characteristics more abundant than others?\nThis is a fundamental question in materials science and one that is traditionally difficult to tackle, given the vastness of compositional and configurational space. We highlight here the anomalous abundance of  inorganic compounds whose primitive unit cell contains a number of atoms that is a multiple of four. This occurrence - named here the 'rule of four' - has to our knowledge not previously been reported or studied. Here, we first highlight the rule's existence, especially notable when restricting oneself to experimentally known compounds, and explore its possible relationship with established descriptors of  crystal structures, from symmetries to energies. We then investigate this relative abundance by looking at structural descriptors, both of global (packing configurations) and local (the smooth overlap of atomic positions) nature. Contrary to intuition, the overabundance does not correlate with low-energy or high-symmetry structures; in fact, structures which obey the 'rule of four' are characterized by low symmetries and loosely packed arrangements maximizing the free volume. We are able to correlate this abundance with local structural symmetries, and visualize the results using a hybrid supervised-unsupervised machine learning method.", 
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        "description": "Structure files and SOAP vector representation of the 83,989 entries of the Materials Project crystal structures (MP) database, along with outcomes of the classification algorithms and calculated geometric descriptors used in the analysis of the paper.", 
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    "owner": 452, 
    "is_last": true, 
    "status": "published", 
    "id": "1838", 
    "version": 2, 
    "license_addendum": null, 
    "publication_date": "Jul 27, 2023, 09:14:14", 
    "references": [
      {
        "type": "Journal reference", 
        "citation": "Elena Gazzarrini, Rose K. Cersonsky, Marnik Bercx, Carl S. Adorf, Nicola Marzari, The rule of four: anomalous stoichiometries of inorganic compounds, in preparation to be submitted to npj Computational Materials", 
        "comment": "In preparation"
      }
    ], 
    "keywords": [
      "SOAP vectors", 
      "Inorganic databases", 
      "Machine Learning", 
      "Local symmetries", 
      "Classification", 
      "MARVEL"
    ], 
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      "id": "oai:materialscloud.org:1838"
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  "created": "2023-07-25T17:11:51.830521+00:00"
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