A new dataset of 415k stable and metastable materials calculated with the PBEsol and SCAN functionals

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{
  "metadata": {
    "owner": 364, 
    "is_last": true, 
    "references": [
      {
        "citation": "J. Schmidt, H.-C. Wang, T. F. T. Cerqueira, S. Botti, and Miguel A. L. Marques,  Sci Data 9, 64 (2022)", 
        "type": "Journal reference", 
        "url": "https://doi.org/10.1038/s41597-022-01177-w", 
        "doi": "10.1038/s41597-022-01177-w"
      }, 
      {
        "citation": "N. Hoffmann, J. Schmidt, S. Botti, M. A. L. Marques, arXiv:2303.03000 [cond-mat.mtrl-sci] (2023)", 
        "type": "Preprint", 
        "url": "https://arxiv.org/abs/2303.03000"
      }
    ], 
    "license": "Creative Commons Attribution 4.0 International", 
    "doi": "10.24435/materialscloud:5j-9m", 
    "conceptrecid": "814", 
    "title": "A new dataset of 415k stable and metastable materials calculated with the PBEsol and SCAN functionals", 
    "keywords": [
      "density-functional theory", 
      "high-throughput", 
      "SCAN", 
      "PBE for solids"
    ], 
    "description": "In the past decade we have witnessed the appearance of large databases of calculated material properties. These are most often obtained with the Perdew-Burke-Ernzerhof (PBE) functional of density-functional theory, a well established and reliable technique that is by now the standard in materials science. However, there have been recent theoretical developments that allow for an increased accuracy in the calculations. Here, we present the updated alexandria dataset of calculations for more than 415k solid-state materials obtained with two improved functionals: PBE for solids (that yields consistently better geometries than the PBE) and SCAN (probably the best all-around functional at the moment). Our results provide an accurate overview of the landscape of stable (and nearly stable) materials, and as such can be used for more reliable predictions of novel compounds. They can also be used for training machine learning models, or even for the comparison and benchmark of PBE, PBE for solids, and SCAN.", 
    "status": "published", 
    "_files": [
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        "key": "README.txt", 
        "size": 4052, 
        "checksum": "md5:49398ec6e4b309a65a59da3902dfe7f1", 
        "description": "Instructions on how to read the data, meaning of the columns in ps_scan_summary.txt, list of pseudopotentials"
      }, 
      {
        "key": "alexandria_ps_000.json.bz2", 
        "size": 41844364, 
        "checksum": "md5:2517b7a0c7376b1499511ebf81e87fbe", 
        "description": "PBEsol calculations, batch 000"
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      {
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        "size": 45479928, 
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        "description": "PBEsol calculations, batch 001"
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        "size": 44235488, 
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        "size": 40190247, 
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        "description": "PBEsol calculations, batch 003"
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        "key": "alexandria_ps_004.json.bz2", 
        "size": 5170353, 
        "checksum": "md5:035d46b9511999ad3a36a292ff58f0ec", 
        "description": "PBEsol calculations, batch 004"
      }, 
      {
        "key": "alexandria_scan_000.json.bz2", 
        "size": 42758105, 
        "checksum": "md5:9bf297a043f834e12f22d561ca5205aa", 
        "description": "SCAN calculations, batch 000"
      }, 
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        "key": "alexandria_scan_001.json.bz2", 
        "size": 46422115, 
        "checksum": "md5:c333a06daae27fc7538f8144a294ff63", 
        "description": "SCAN calculations, batch 001"
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        "key": "alexandria_scan_002.json.bz2", 
        "size": 45173387, 
        "checksum": "md5:46af93bd5a735de7fcb56df2123da167", 
        "description": "SCAN calculations, batch 002"
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        "key": "alexandria_scan_003.json.bz2", 
        "size": 41010690, 
        "checksum": "md5:a77e3ed270cc4717a93fc85c5b7b9178", 
        "description": "SCAN calculations, batch 003"
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        "size": 5275027, 
        "checksum": "md5:519fafa79543bbe4769099e1214344c0", 
        "description": "SCAN calculations, batch 004"
      }
    ], 
    "version": 3, 
    "_oai": {
      "id": "oai:materialscloud.org:1755"
    }, 
    "contributors": [
      {
        "affiliations": [
          "Institut f\u00fcr Physik, Martin-Luther-Universit\u00e4t Halle-Wittenberg, 06120 Halle (Saale), Germany."
        ], 
        "givennames": "Jonathan", 
        "familyname": "Schmidt"
      }, 
      {
        "affiliations": [
          "Institut f\u00fcr Physik, Martin-Luther-Universit\u00e4t Halle-Wittenberg, 06120 Halle (Saale), Germany."
        ], 
        "givennames": "Hai-Chen", 
        "familyname": "Wang"
      }, 
      {
        "affiliations": [
          "CFisUC, Department of Physics, University of Coimbra, Rua Larga, 3004-516 Coimbra, Portugal"
        ], 
        "givennames": "Tiago", 
        "familyname": "F. T. Cerqueira"
      }, 
      {
        "affiliations": [
          "Institut f\u00fcr Festk\u00f6rpertheorie und -optik and European Theoretical Spectroscopy Facility, Friedrich-Schiller-Universit\u00e4t Jena, D-07743 Jena, Germany"
        ], 
        "email": "silvana.botti@uni-jena.de", 
        "familyname": "Botti", 
        "givennames": "Silvana"
      }, 
      {
        "affiliations": [
          "Institut f\u00fcr Physik, Martin-Luther-Universit\u00e4t Halle-Wittenberg, 06120 Halle (Saale), Germany."
        ], 
        "email": "miguel.marques@physik.uni-halle.de", 
        "familyname": "L. Marques", 
        "givennames": "Miguel A."
      }
    ], 
    "license_addendum": null, 
    "id": "1755", 
    "edited_by": 576, 
    "publication_date": "May 01, 2023, 09:57:59", 
    "mcid": "2023.71"
  }, 
  "created": "2023-05-01T07:40:25.328645+00:00", 
  "updated": "2023-05-01T07:57:59.147136+00:00", 
  "revision": 3, 
  "id": "1755"
}