Emergence of hidden phases of methylammonium lead-iodide (CH3NH3PbI) upon compression

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{
  "revision": 1, 
  "id": "87", 
  "created": "2020-05-12T13:52:29.249718+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:2019.0003/v1", 
    "status": "published", 
    "title": "Emergence of hidden phases of methylammonium lead-iodide (CH3NH3PbI) upon compression", 
    "mcid": "2019.0003/v1", 
    "license_addendum": "", 
    "_files": [
      {
        "description": "This file contains the data-set of structures generated for MAPI using minima hopping method with force field", 
        "key": "MAPI_Perovskites.tar.gz", 
        "size": 637258215, 
        "checksum": "md5:ef2379ac53983d838650fddc370141c5"
      }, 
      {
        "description": "Details on the calculations and how to manipulate the structures can be found here", 
        "key": "README.txt", 
        "size": 458, 
        "checksum": "md5:a762e2519315c899cd95ffc04d487d46"
      }
    ], 
    "owner": 61, 
    "_oai": {
      "id": "oai:materialscloud.org:87"
    }, 
    "keywords": [
      "MAPI Perovskites", 
      "Structure prediction", 
      "VASP SCAN  functional", 
      "Minima hopping method", 
      "Force field GULP"
    ], 
    "conceptrecid": "86", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "10.1103/PhysRevMaterials.2.085201", 
        "url": "https://doi.org/10.1103/PhysRevMaterials.2.085201", 
        "comment": "Publication in which results and methodology is described", 
        "citation": "Jos\u00e9 A. Flores-Livas, Daniele Tomerini, Maximilian Amsler, Ariadni Boziki, Ursula Rothlisberger, and Stefan Goedecker. Phys. Rev. Materials 2, 085201 \u2013 (2018)."
      }
    ], 
    "publication_date": "Jan 23, 2019, 00:00:00", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "87", 
    "description": "We perform a thorough structural search with the minima hopping method (MHM) to explore low-energy structures of methylammonium lead iodide. By combining the MHM with a forcefield, we efficiently screen vast portions of the configurational space with large simulation cells containing up to 96 atoms. Our search reveals two structures of methylammonium iodide perovskite (MAPI) that are substantially lower in energy than the well-studied experimentally observed low-temperature orthorhombic phase. The data set containing approximately ~180,000 crystal structures is provided. ", 
    "version": 1, 
    "contributors": [
      {
        "email": "jflores.livas@gmail.com", 
        "affiliations": [
          "Department of Physics, Universit\u00e4t Basel, Klingelbergstrasse 82, 4056 Basel, Switzerland"
        ], 
        "familyname": "Flores-Livas", 
        "givennames": "Jos\u00e9 A."
      }, 
      {
        "affiliations": [
          "Department of Physics, Universit\u00e4t Basel, Klingelbergstrasse 82, 4056 Basel, Switzerland"
        ], 
        "familyname": "Tomerini", 
        "givennames": "Daniele"
      }, 
      {
        "affiliations": [
          "Laboratory of Atomic and Solid State Physics, Cornell University, Ithaca, New York 14853, USA"
        ], 
        "familyname": "Amsler", 
        "givennames": "Maximilian"
      }, 
      {
        "affiliations": [
          "Laboratory of Computational Chemistry and Biochemistry, Institute of Chemical Sciences and Engineering, Ecole Polytechnique F\u00e9derale de Lausanne, CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Boziki", 
        "givennames": "Ariadni"
      }, 
      {
        "affiliations": [
          "Laboratory of Computational Chemistry and Biochemistry, Institute of Chemical Sciences and Engineering, Ecole Polytechnique F\u00e9derale de Lausanne, CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Rothlisberger", 
        "givennames": "Ursula"
      }, 
      {
        "affiliations": [
          "Department of Physics, Universit\u00e4t Basel, Klingelbergstrasse 82, 4056 Basel, Switzerland"
        ], 
        "familyname": "Goedecker", 
        "givennames": "Stefan"
      }
    ], 
    "edited_by": 98
  }, 
  "updated": "2019-01-23T00:00:00+00:00"
}