Dataset Open Access

Data publication: The CP-PAW Code Package for First-Principles Calculations from a User's Perspective

Blöchl, Peter; Schade, Robert; Allen-Rump, Lukas; Rajpurohit, Sangeeta; Rathnakaran, Amrith; Tamoev, Konstantin; Lokamani, Mani; Kühne, Thomas Dae-Song


JSON Export

{
  "stats": {
    "volume": 0.0, 
    "unique_downloads": 0.0, 
    "version_unique_downloads": 0.0, 
    "unique_views": 19.0, 
    "downloads": 0.0, 
    "version_unique_views": 19.0, 
    "version_views": 19.0, 
    "version_downloads": 0.0, 
    "version_volume": 0.0, 
    "views": 19.0
  }, 
  "created": "2026-07-22T07:33:59.867973+00:00", 
  "owners": [
    339
  ], 
  "metadata": {
    "access_right_category": "success", 
    "keywords": [
      "electronic structure", 
      "ab initio molecular dynamics code", 
      "all-electron projector augmented-wave (PAW) method with the Car\u2013Parrinello (CP) approach"
    ], 
    "access_right": "open", 
    "doi": "10.14278/rodare.4808", 
    "doc_id": "1", 
    "relations": {
      "version": [
        {
          "is_last": true, 
          "last_child": {
            "pid_type": "recid", 
            "pid_value": "4808"
          }, 
          "index": 0, 
          "count": 1, 
          "parent": {
            "pid_type": "recid", 
            "pid_value": "4807"
          }
        }
      ]
    }, 
    "creators": [
      {
        "orcid": "0000-0002-1416-5207", 
        "name": "Bl\u00f6chl, Peter"
      }, 
      {
        "orcid": "0000-0002-6268-5397", 
        "name": "Schade, Robert", 
        "affiliation": "Paderborn Center for Parallel Computing (PC2), Paderborn University, Paderborn 33098, Germany"
      }, 
      {
        "orcid": "0000-0003-3163-3743", 
        "name": "Allen-Rump, Lukas", 
        "affiliation": "Institute for Theoretical Physics, Clausthal University of Technology, Clausthal-Zellerfeld 38678, Germany, Institute for Theoretical Physics, Georg-August University, G\u00f6ttingen 37073, Germany"
      }, 
      {
        "name": "Rajpurohit, Sangeeta", 
        "affiliation": "Quantum Simulations Group, Materials Science Division, Lawrence Livermore National Laboratory, Livermore, California 94550, United States"
      }, 
      {
        "name": "Rathnakaran, Amrith"
      }, 
      {
        "name": "Tamoev, Konstantin", 
        "affiliation": "Center for Advanced Systems Understanding (CASUS), Helmholtz Zentrum Dresden-Rossendorf, Dresden 01328, Germany"
      }, 
      {
        "orcid": "0000-0001-8679-5905", 
        "name": "Lokamani, Mani"
      }, 
      {
        "orcid": "0000-0001-5471-2407", 
        "name": "K\u00fchne, Thomas Dae-Song"
      }
    ], 
    "title": "Data publication: The CP-PAW Code Package for First-Principles Calculations from a User's Perspective", 
    "description": "<p>All scripts needed to reproduce the results of the publication</p>", 
    "publication_date": "2026-07-22", 
    "license": {
      "id": "CC-BY-4.0"
    }, 
    "communities": [
      {
        "id": "rodare"
      }
    ], 
    "resource_type": {
      "type": "dataset", 
      "title": "Dataset"
    }, 
    "pub_id": "43683", 
    "related_identifiers": [
      {
        "identifier": "10.1021/acs.jpca.6c00342", 
        "scheme": "doi", 
        "relation": "isReferencedBy"
      }, 
      {
        "identifier": "https://www.hzdr.de/publications/Publ-43683", 
        "scheme": "url", 
        "relation": "isIdenticalTo"
      }, 
      {
        "identifier": "https://www.hzdr.de/publications/Publ-43679", 
        "scheme": "url", 
        "relation": "isReferencedBy"
      }, 
      {
        "identifier": "10.14278/rodare.4807", 
        "scheme": "doi", 
        "relation": "isVersionOf"
      }
    ]
  }, 
  "id": 4808, 
  "conceptrecid": "4807", 
  "conceptdoi": "10.14278/rodare.4807", 
  "updated": "2026-07-22T12:00:01.589515+00:00", 
  "revision": 3, 
  "files": [
    {
      "key": "tutorial-main.zip", 
      "links": {
        "self": "https://rodare.hzdr.de/api/files/75b83440-a6a9-4e69-a319-5ae175b95176/tutorial-main.zip"
      }, 
      "bucket": "75b83440-a6a9-4e69-a319-5ae175b95176", 
      "checksum": "md5:f2ffdc13f6c49eaa268e4e740f48522c", 
      "type": "zip", 
      "size": 25766
    }
  ], 
  "links": {
    "badge": "https://rodare.hzdr.de/badge/doi/10.14278/rodare.4808.svg", 
    "doi": "https://doi.org/10.14278/rodare.4808", 
    "conceptbadge": "https://rodare.hzdr.de/badge/doi/10.14278/rodare.4807.svg", 
    "conceptdoi": "https://doi.org/10.14278/rodare.4807", 
    "bucket": "https://rodare.hzdr.de/api/files/75b83440-a6a9-4e69-a319-5ae175b95176", 
    "html": "https://rodare.hzdr.de/record/4808", 
    "latest": "https://rodare.hzdr.de/api/records/4808", 
    "latest_html": "https://rodare.hzdr.de/record/4808"
  }, 
  "doi": "10.14278/rodare.4808"
}
19
0
views
downloads
All versions This version
Views 1919
Downloads 00
Data volume 0 Bytes0 Bytes
Unique views 1919
Unique downloads 00

Share

Cite as