High-throughput computation of ab initio Raman spectra for two-dimensional materials

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{
  "revision": 6, 
  "id": "1981", 
  "created": "2023-11-16T07:56:33.547060+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:9g-1r", 
    "status": "published", 
    "title": "High-throughput computation of ab initio Raman spectra for two-dimensional materials", 
    "mcid": "2023.177", 
    "license_addendum": null, 
    "_files": [
      {
        "description": "This file contains material structure data and Raman spectroscopy data. For a more detailed introduction, please refer to README.txt.", 
        "key": "data.zip", 
        "size": 4396451, 
        "checksum": "md5:b1601dd0d09f5836853745b58b4e03d4"
      }, 
      {
        "description": "Documentation.", 
        "key": "README.txt", 
        "size": 468, 
        "checksum": "md5:98425a38eafecf01e98c298164afa105"
      }
    ], 
    "owner": 1189, 
    "_oai": {
      "id": "oai:materialscloud.org:1981"
    }, 
    "keywords": [
      "Two-dimensional material", 
      "Raman spectra", 
      "FHI-aims"
    ], 
    "conceptrecid": "1980", 
    "is_last": false, 
    "references": [
      {
        "type": "Journal reference", 
        "citation": "G. Li, Y. Gao and D. Xie et al., Scientific Data, (2024, to be published)."
      }
    ], 
    "publication_date": "Nov 16, 2023, 10:58:57", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "1981", 
    "description": "Raman spectra play an important role in characterizing two-dimensional materials, as they provide a direct link between the atomic structure and the spectral features. In this work, we present an  automatic computational workflow for Raman spectra using all-electron density functional perturbation theory. Utilizing this workflow, we have successfully completed the Raman spectra calculation for 3504 different two-dimensional materials, with the resultant data saved in a data repository.", 
    "version": 1, 
    "contributors": [
      {
        "affiliations": [
          "China Rare Earth Group Research Institute, Ganzhou, Jiangxi, 341000, China", 
          "National Supercomputer Center in Tianjin, Tianjin 300457, China", 
          "Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), College of Chemistry, Haihe Laboratory of Sustainable Chemical Transformations, Nankai University, Tianjin, 300071, China"
        ], 
        "familyname": "Li", 
        "givennames": "Geng"
      }, 
      {
        "email": "downflyed@gmail.com", 
        "affiliations": [
          "National Supercomputer Center in Tianjin, Tianjin 300457, China"
        ], 
        "familyname": "Gao", 
        "givennames": "Yingxiang"
      }, 
      {
        "affiliations": [
          "Key Laboratory of Precision and Intelligent Chemistry, University of Science and Technology of China, Hefei, Anhui, 230026, China"
        ], 
        "familyname": "Xie", 
        "givennames": "Daiyou"
      }, 
      {
        "affiliations": [
          "Key Laboratory of Precision and Intelligent Chemistry, University of Science and Technology of China, Hefei, Anhui, 230026, China"
        ], 
        "familyname": "Zhu", 
        "givennames": "Leilei"
      }, 
      {
        "affiliations": [
          "National Supercomputer Center in Tianjin, Tianjin 300457, China"
        ], 
        "familyname": "Shi", 
        "givennames": "Dongjie"
      }, 
      {
        "affiliations": [
          "College of Physics Science and Technology, Yangzhou University, Jiangsu, 225009, China"
        ], 
        "familyname": "Zeng", 
        "givennames": "Shuming"
      }, 
      {
        "affiliations": [
          "China Rare Earth Group Research Institute, Ganzhou, Jiangxi, 341000, China"
        ], 
        "familyname": "Zhan", 
        "givennames": "Wei"
      }, 
      {
        "affiliations": [
          "Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), College of Chemistry, Haihe Laboratory of Sustainable Chemical Transformations, Nankai University, Tianjin, 300071, China"
        ], 
        "familyname": "Chen", 
        "givennames": "Jun"
      }, 
      {
        "affiliations": [
          "Key Laboratory of Precision and Intelligent Chemistry, University of Science and Technology of China, Hefei, Anhui, 230026, China"
        ], 
        "familyname": "Shang", 
        "givennames": "Honghui"
      }
    ], 
    "edited_by": 576
  }, 
  "updated": "2024-10-04T16:34:34.911409+00:00"
}