<> <http://www.w3.org/2000/01/rdf-schema#comment> "The repository administrator has not yet configured an RDF license."^^<http://www.w3.org/2001/XMLSchema#string> .
<> <http://xmlns.com/foaf/0.1/primaryTopic> <https://discovery.ucl.ac.uk/id/eprint/10169703> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://purl.org/ontology/bibo/AcademicArticle> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://purl.org/ontology/bibo/Article> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://purl.org/dc/terms/title> "High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://purl.org/ontology/bibo/abstract> "Calculations of point defect energetics with Density Functional Theory (DFT) can provide valuable insight into several optoelectronic, thermodynamic, and kinetic properties. These calculations commonly use methods ranging from semi-local functionals with a-posteriori corrections to more computationally intensive hybrid functional approaches. For applications of DFT-based high-throughput computation for data-driven materials discovery, point defect properties are of interest, yet are currently excluded from available materials databases. This work presents a benchmark analysis of automated, semi-local point defect calculations with a-posteriori corrections, compared to 245 “gold standard” hybrid calculations previously published. We consider three different a-posteriori correction sets implemented in an automated workflow, and evaluate the qualitative and quantitative differences among four different categories of defect information: thermodynamic transition levels, formation energies, Fermi levels, and dopability limits. We highlight qualitative information that can be extracted from high-throughput calculations based on semi-local DFT methods, while also demonstrating the limits of quantitative accuracy."^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://purl.org/dc/terms/date> "2023-05-04" .
<https://discovery.ucl.ac.uk/id/document/1580368> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://purl.org/ontology/bibo/Document> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://purl.org/ontology/bibo/volume> "9" .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://purl.org/ontology/bibo/issue> "1" .
<https://discovery.ucl.ac.uk/id/org/ext-dcea299cf48188065b5f59a4cae50003> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://xmlns.com/foaf/0.1/Organization> .
<https://discovery.ucl.ac.uk/id/org/ext-dcea299cf48188065b5f59a4cae50003> <http://xmlns.com/foaf/0.1/name> "Springer Science and Business Media LLC"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://purl.org/dc/terms/publisher> <https://discovery.ucl.ac.uk/id/org/ext-dcea299cf48188065b5f59a4cae50003> .
<https://discovery.ucl.ac.uk/id/publication/ext-20573960> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://purl.org/ontology/bibo/Collection> .
<https://discovery.ucl.ac.uk/id/publication/ext-20573960> <http://xmlns.com/foaf/0.1/name> "npj Computational Materials"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://purl.org/dc/terms/isPartOf> <https://discovery.ucl.ac.uk/id/publication/ext-20573960> .
<https://discovery.ucl.ac.uk/id/publication/ext-20573960> <http://www.w3.org/2002/07/owl#sameAs> <urn:issn:20573960> .
<https://discovery.ucl.ac.uk/id/publication/ext-20573960> <http://purl.org/ontology/bibo/issn> "20573960" .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://purl.org/ontology/bibo/status> <http://purl.org/ontology/bibo/status/published> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://purl.org/dc/terms/creator> <https://discovery.ucl.ac.uk/id/person/ext-dd80d3e99af72a30d28349e8d0deff7d> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://purl.org/ontology/bibo/authorList> <https://discovery.ucl.ac.uk/id/eprint/10169703#authors> .
<https://discovery.ucl.ac.uk/id/eprint/10169703#authors> <http://www.w3.org/1999/02/22-rdf-syntax-ns#_1> <https://discovery.ucl.ac.uk/id/person/ext-dd80d3e99af72a30d28349e8d0deff7d> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://purl.org/dc/terms/creator> <https://discovery.ucl.ac.uk/id/person/ext-bef2569c30f1afe7f619c96184f58270> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://purl.org/ontology/bibo/authorList> <https://discovery.ucl.ac.uk/id/eprint/10169703#authors> .
<https://discovery.ucl.ac.uk/id/eprint/10169703#authors> <http://www.w3.org/1999/02/22-rdf-syntax-ns#_2> <https://discovery.ucl.ac.uk/id/person/ext-bef2569c30f1afe7f619c96184f58270> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://purl.org/dc/terms/creator> <https://discovery.ucl.ac.uk/id/person/ext-e0745f944c0668dee90147a2daca442d> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://purl.org/ontology/bibo/authorList> <https://discovery.ucl.ac.uk/id/eprint/10169703#authors> .
<https://discovery.ucl.ac.uk/id/eprint/10169703#authors> <http://www.w3.org/1999/02/22-rdf-syntax-ns#_3> <https://discovery.ucl.ac.uk/id/person/ext-e0745f944c0668dee90147a2daca442d> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://purl.org/dc/terms/creator> <https://discovery.ucl.ac.uk/id/person/ext-f266870c7c1a227218eaf9567f90ba14> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://purl.org/ontology/bibo/authorList> <https://discovery.ucl.ac.uk/id/eprint/10169703#authors> .
<https://discovery.ucl.ac.uk/id/eprint/10169703#authors> <http://www.w3.org/1999/02/22-rdf-syntax-ns#_4> <https://discovery.ucl.ac.uk/id/person/ext-f266870c7c1a227218eaf9567f90ba14> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://purl.org/dc/terms/creator> <https://discovery.ucl.ac.uk/id/person/ext-ea2a598cfb957c5323763d601c943c15> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://purl.org/ontology/bibo/authorList> <https://discovery.ucl.ac.uk/id/eprint/10169703#authors> .
<https://discovery.ucl.ac.uk/id/eprint/10169703#authors> <http://www.w3.org/1999/02/22-rdf-syntax-ns#_5> <https://discovery.ucl.ac.uk/id/person/ext-ea2a598cfb957c5323763d601c943c15> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://purl.org/dc/terms/creator> <https://discovery.ucl.ac.uk/id/person/ext-0f6ae03904f2b4fd0ed485c6dad9b782> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://purl.org/ontology/bibo/authorList> <https://discovery.ucl.ac.uk/id/eprint/10169703#authors> .
<https://discovery.ucl.ac.uk/id/eprint/10169703#authors> <http://www.w3.org/1999/02/22-rdf-syntax-ns#_6> <https://discovery.ucl.ac.uk/id/person/ext-0f6ae03904f2b4fd0ed485c6dad9b782> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://purl.org/dc/terms/creator> <https://discovery.ucl.ac.uk/id/person/ext-39f35bb1685e3bc2b8e147a129deb4eb> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://purl.org/ontology/bibo/authorList> <https://discovery.ucl.ac.uk/id/eprint/10169703#authors> .
<https://discovery.ucl.ac.uk/id/eprint/10169703#authors> <http://www.w3.org/1999/02/22-rdf-syntax-ns#_7> <https://discovery.ucl.ac.uk/id/person/ext-39f35bb1685e3bc2b8e147a129deb4eb> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://purl.org/dc/terms/creator> <https://discovery.ucl.ac.uk/id/person/ext-91a7aa45559cf1f3c9348b8cb7b5138d> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://purl.org/ontology/bibo/authorList> <https://discovery.ucl.ac.uk/id/eprint/10169703#authors> .
<https://discovery.ucl.ac.uk/id/eprint/10169703#authors> <http://www.w3.org/1999/02/22-rdf-syntax-ns#_8> <https://discovery.ucl.ac.uk/id/person/ext-91a7aa45559cf1f3c9348b8cb7b5138d> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://purl.org/dc/terms/creator> <https://discovery.ucl.ac.uk/id/person/ext-12753ec023970a4f584de103b98b8c93> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://purl.org/ontology/bibo/authorList> <https://discovery.ucl.ac.uk/id/eprint/10169703#authors> .
<https://discovery.ucl.ac.uk/id/eprint/10169703#authors> <http://www.w3.org/1999/02/22-rdf-syntax-ns#_9> <https://discovery.ucl.ac.uk/id/person/ext-12753ec023970a4f584de103b98b8c93> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://purl.org/dc/terms/creator> <https://discovery.ucl.ac.uk/id/person/ext-2453a2e3345179df90a1de2904ea3959> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://purl.org/ontology/bibo/authorList> <https://discovery.ucl.ac.uk/id/eprint/10169703#authors> .
<https://discovery.ucl.ac.uk/id/eprint/10169703#authors> <http://www.w3.org/1999/02/22-rdf-syntax-ns#_10> <https://discovery.ucl.ac.uk/id/person/ext-2453a2e3345179df90a1de2904ea3959> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://purl.org/dc/terms/creator> <https://discovery.ucl.ac.uk/id/person/ext-8375d0c94b7bb31671b78630bd6dd569> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://purl.org/ontology/bibo/authorList> <https://discovery.ucl.ac.uk/id/eprint/10169703#authors> .
<https://discovery.ucl.ac.uk/id/eprint/10169703#authors> <http://www.w3.org/1999/02/22-rdf-syntax-ns#_11> <https://discovery.ucl.ac.uk/id/person/ext-8375d0c94b7bb31671b78630bd6dd569> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://purl.org/dc/terms/creator> <https://discovery.ucl.ac.uk/id/person/ext-f7ede0a85b00a5f4bdbeff942940d388> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://purl.org/ontology/bibo/authorList> <https://discovery.ucl.ac.uk/id/eprint/10169703#authors> .
<https://discovery.ucl.ac.uk/id/eprint/10169703#authors> <http://www.w3.org/1999/02/22-rdf-syntax-ns#_12> <https://discovery.ucl.ac.uk/id/person/ext-f7ede0a85b00a5f4bdbeff942940d388> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://purl.org/dc/terms/creator> <https://discovery.ucl.ac.uk/id/person/ext-2ae9e2f6763adbea77397c803f3b0b4c> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://purl.org/ontology/bibo/authorList> <https://discovery.ucl.ac.uk/id/eprint/10169703#authors> .
<https://discovery.ucl.ac.uk/id/eprint/10169703#authors> <http://www.w3.org/1999/02/22-rdf-syntax-ns#_13> <https://discovery.ucl.ac.uk/id/person/ext-2ae9e2f6763adbea77397c803f3b0b4c> .
<https://discovery.ucl.ac.uk/id/person/ext-e0745f944c0668dee90147a2daca442d> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://xmlns.com/foaf/0.1/Person> .
<https://discovery.ucl.ac.uk/id/person/ext-e0745f944c0668dee90147a2daca442d> <http://xmlns.com/foaf/0.1/givenName> "Shivani"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-e0745f944c0668dee90147a2daca442d> <http://xmlns.com/foaf/0.1/familyName> "Srivastava"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-e0745f944c0668dee90147a2daca442d> <http://xmlns.com/foaf/0.1/name> "Shivani Srivastava"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-bef2569c30f1afe7f619c96184f58270> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://xmlns.com/foaf/0.1/Person> .
<https://discovery.ucl.ac.uk/id/person/ext-bef2569c30f1afe7f619c96184f58270> <http://xmlns.com/foaf/0.1/givenName> "Kyle"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-bef2569c30f1afe7f619c96184f58270> <http://xmlns.com/foaf/0.1/familyName> "Bystrom"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-bef2569c30f1afe7f619c96184f58270> <http://xmlns.com/foaf/0.1/name> "Kyle Bystrom"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-2ae9e2f6763adbea77397c803f3b0b4c> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://xmlns.com/foaf/0.1/Person> .
<https://discovery.ucl.ac.uk/id/person/ext-2ae9e2f6763adbea77397c803f3b0b4c> <http://xmlns.com/foaf/0.1/givenName> "Geoffroy"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-2ae9e2f6763adbea77397c803f3b0b4c> <http://xmlns.com/foaf/0.1/familyName> "Hautier"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-2ae9e2f6763adbea77397c803f3b0b4c> <http://xmlns.com/foaf/0.1/name> "Geoffroy Hautier"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-91a7aa45559cf1f3c9348b8cb7b5138d> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://xmlns.com/foaf/0.1/Person> .
<https://discovery.ucl.ac.uk/id/person/ext-91a7aa45559cf1f3c9348b8cb7b5138d> <http://xmlns.com/foaf/0.1/givenName> "Gian-Marco"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-91a7aa45559cf1f3c9348b8cb7b5138d> <http://xmlns.com/foaf/0.1/familyName> "Rignanese"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-91a7aa45559cf1f3c9348b8cb7b5138d> <http://xmlns.com/foaf/0.1/name> "Gian-Marco Rignanese"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-2453a2e3345179df90a1de2904ea3959> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://xmlns.com/foaf/0.1/Person> .
<https://discovery.ucl.ac.uk/id/person/ext-2453a2e3345179df90a1de2904ea3959> <http://xmlns.com/foaf/0.1/givenName> "Joel"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-2453a2e3345179df90a1de2904ea3959> <http://xmlns.com/foaf/0.1/familyName> "Varley"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-2453a2e3345179df90a1de2904ea3959> <http://xmlns.com/foaf/0.1/name> "Joel Varley"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-39f35bb1685e3bc2b8e147a129deb4eb> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://xmlns.com/foaf/0.1/Person> .
<https://discovery.ucl.ac.uk/id/person/ext-39f35bb1685e3bc2b8e147a129deb4eb> <http://xmlns.com/foaf/0.1/givenName> "David O"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-39f35bb1685e3bc2b8e147a129deb4eb> <http://xmlns.com/foaf/0.1/familyName> "Scanlon"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-39f35bb1685e3bc2b8e147a129deb4eb> <http://xmlns.com/foaf/0.1/name> "David O Scanlon"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-12753ec023970a4f584de103b98b8c93> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://xmlns.com/foaf/0.1/Person> .
<https://discovery.ucl.ac.uk/id/person/ext-12753ec023970a4f584de103b98b8c93> <http://xmlns.com/foaf/0.1/givenName> "Shyam"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-12753ec023970a4f584de103b98b8c93> <http://xmlns.com/foaf/0.1/familyName> "Dwaraknath"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-12753ec023970a4f584de103b98b8c93> <http://xmlns.com/foaf/0.1/name> "Shyam Dwaraknath"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-0f6ae03904f2b4fd0ed485c6dad9b782> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://xmlns.com/foaf/0.1/Person> .
<https://discovery.ucl.ac.uk/id/person/ext-0f6ae03904f2b4fd0ed485c6dad9b782> <http://xmlns.com/foaf/0.1/givenName> "Leigh"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-0f6ae03904f2b4fd0ed485c6dad9b782> <http://xmlns.com/foaf/0.1/familyName> "Weston"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-0f6ae03904f2b4fd0ed485c6dad9b782> <http://xmlns.com/foaf/0.1/name> "Leigh Weston"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-dd80d3e99af72a30d28349e8d0deff7d> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://xmlns.com/foaf/0.1/Person> .
<https://discovery.ucl.ac.uk/id/person/ext-dd80d3e99af72a30d28349e8d0deff7d> <http://xmlns.com/foaf/0.1/givenName> "Danny"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-dd80d3e99af72a30d28349e8d0deff7d> <http://xmlns.com/foaf/0.1/familyName> "Broberg"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-dd80d3e99af72a30d28349e8d0deff7d> <http://xmlns.com/foaf/0.1/name> "Danny Broberg"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-ea2a598cfb957c5323763d601c943c15> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://xmlns.com/foaf/0.1/Person> .
<https://discovery.ucl.ac.uk/id/person/ext-ea2a598cfb957c5323763d601c943c15> <http://xmlns.com/foaf/0.1/givenName> "Benjamin AD"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-ea2a598cfb957c5323763d601c943c15> <http://xmlns.com/foaf/0.1/familyName> "Williamson"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-ea2a598cfb957c5323763d601c943c15> <http://xmlns.com/foaf/0.1/name> "Benjamin AD Williamson"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-f7ede0a85b00a5f4bdbeff942940d388> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://xmlns.com/foaf/0.1/Person> .
<https://discovery.ucl.ac.uk/id/person/ext-f7ede0a85b00a5f4bdbeff942940d388> <http://xmlns.com/foaf/0.1/givenName> "Mark"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-f7ede0a85b00a5f4bdbeff942940d388> <http://xmlns.com/foaf/0.1/familyName> "Asta"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-f7ede0a85b00a5f4bdbeff942940d388> <http://xmlns.com/foaf/0.1/name> "Mark Asta"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-8375d0c94b7bb31671b78630bd6dd569> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://xmlns.com/foaf/0.1/Person> .
<https://discovery.ucl.ac.uk/id/person/ext-8375d0c94b7bb31671b78630bd6dd569> <http://xmlns.com/foaf/0.1/givenName> "Kristin A"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-8375d0c94b7bb31671b78630bd6dd569> <http://xmlns.com/foaf/0.1/familyName> "Persson"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-8375d0c94b7bb31671b78630bd6dd569> <http://xmlns.com/foaf/0.1/name> "Kristin A Persson"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-f266870c7c1a227218eaf9567f90ba14> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://xmlns.com/foaf/0.1/Person> .
<https://discovery.ucl.ac.uk/id/person/ext-f266870c7c1a227218eaf9567f90ba14> <http://xmlns.com/foaf/0.1/givenName> "Diana"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-f266870c7c1a227218eaf9567f90ba14> <http://xmlns.com/foaf/0.1/familyName> "Dahliah"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/person/ext-f266870c7c1a227218eaf9567f90ba14> <http://xmlns.com/foaf/0.1/name> "Diana Dahliah"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://eprints.org/ontology/EPrint> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://eprints.org/ontology/ArticleEPrint> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://purl.org/dc/terms/isPartOf> <https://discovery.ucl.ac.uk/id/repository> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://eprints.org/ontology/hasDocument> <https://discovery.ucl.ac.uk/id/document/1580368> .
<https://discovery.ucl.ac.uk/id/document/1580368> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://eprints.org/ontology/Document> .
<https://discovery.ucl.ac.uk/id/document/1580368> <http://www.w3.org/2000/01/rdf-schema#label> "High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications (Text)"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://purl.org/dc/elements/1.1/hasVersion> <https://discovery.ucl.ac.uk/id/document/1580368> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://eprints.org/ontology/hasPublished> <https://discovery.ucl.ac.uk/id/document/1580368> .
<https://discovery.ucl.ac.uk/id/document/1580368> <http://eprints.org/ontology/hasFile> <https://discovery.ucl.ac.uk/id/eprint/10169703/1/s41524-023-01015-6.pdf> .
<https://discovery.ucl.ac.uk/id/document/1580368> <http://purl.org/dc/terms/hasPart> <https://discovery.ucl.ac.uk/id/eprint/10169703/1/s41524-023-01015-6.pdf> .
<https://discovery.ucl.ac.uk/id/eprint/10169703/1/s41524-023-01015-6.pdf> <http://www.w3.org/2000/01/rdf-schema#label> "s41524-023-01015-6.pdf"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://eprints.org/ontology/hasDocument> <https://discovery.ucl.ac.uk/id/document/1580369> .
<https://discovery.ucl.ac.uk/id/document/1580369> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://eprints.org/ontology/Document> .
<https://discovery.ucl.ac.uk/id/document/1580369> <http://www.w3.org/2000/01/rdf-schema#label> "High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications (Other)"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/document/1580369> <http://eprints.org/relation/isVersionOf> <https://discovery.ucl.ac.uk/id/document/1580368> .
<https://discovery.ucl.ac.uk/id/document/1580369> <http://eprints.org/relation/isVolatileVersionOf> <https://discovery.ucl.ac.uk/id/document/1580368> .
<https://discovery.ucl.ac.uk/id/document/1580369> <http://eprints.org/relation/isIndexCodesVersionOf> <https://discovery.ucl.ac.uk/id/document/1580368> .
<https://discovery.ucl.ac.uk/id/document/1580369> <http://eprints.org/ontology/hasFile> <https://discovery.ucl.ac.uk/id/eprint/10169703/2/indexcodes.txt> .
<https://discovery.ucl.ac.uk/id/document/1580369> <http://purl.org/dc/terms/hasPart> <https://discovery.ucl.ac.uk/id/eprint/10169703/2/indexcodes.txt> .
<https://discovery.ucl.ac.uk/id/eprint/10169703/2/indexcodes.txt> <http://www.w3.org/2000/01/rdf-schema#label> "indexcodes.txt"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://eprints.org/ontology/hasDocument> <https://discovery.ucl.ac.uk/id/document/1580370> .
<https://discovery.ucl.ac.uk/id/document/1580370> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://eprints.org/ontology/Document> .
<https://discovery.ucl.ac.uk/id/document/1580370> <http://www.w3.org/2000/01/rdf-schema#label> "High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications (Other)"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/document/1580370> <http://eprints.org/relation/isVersionOf> <https://discovery.ucl.ac.uk/id/document/1580368> .
<https://discovery.ucl.ac.uk/id/document/1580370> <http://eprints.org/relation/isVolatileVersionOf> <https://discovery.ucl.ac.uk/id/document/1580368> .
<https://discovery.ucl.ac.uk/id/document/1580370> <http://eprints.org/relation/islightboxThumbnailVersionOf> <https://discovery.ucl.ac.uk/id/document/1580368> .
<https://discovery.ucl.ac.uk/id/document/1580370> <http://eprints.org/ontology/hasFile> <https://discovery.ucl.ac.uk/id/eprint/10169703/3/lightbox.jpg> .
<https://discovery.ucl.ac.uk/id/document/1580370> <http://purl.org/dc/terms/hasPart> <https://discovery.ucl.ac.uk/id/eprint/10169703/3/lightbox.jpg> .
<https://discovery.ucl.ac.uk/id/eprint/10169703/3/lightbox.jpg> <http://www.w3.org/2000/01/rdf-schema#label> "lightbox.jpg"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://eprints.org/ontology/hasDocument> <https://discovery.ucl.ac.uk/id/document/1580371> .
<https://discovery.ucl.ac.uk/id/document/1580371> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://eprints.org/ontology/Document> .
<https://discovery.ucl.ac.uk/id/document/1580371> <http://www.w3.org/2000/01/rdf-schema#label> "High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications (Other)"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/document/1580371> <http://eprints.org/relation/isVersionOf> <https://discovery.ucl.ac.uk/id/document/1580368> .
<https://discovery.ucl.ac.uk/id/document/1580371> <http://eprints.org/relation/isVolatileVersionOf> <https://discovery.ucl.ac.uk/id/document/1580368> .
<https://discovery.ucl.ac.uk/id/document/1580371> <http://eprints.org/relation/ispreviewThumbnailVersionOf> <https://discovery.ucl.ac.uk/id/document/1580368> .
<https://discovery.ucl.ac.uk/id/document/1580371> <http://eprints.org/ontology/hasFile> <https://discovery.ucl.ac.uk/id/eprint/10169703/4/preview.jpg> .
<https://discovery.ucl.ac.uk/id/document/1580371> <http://purl.org/dc/terms/hasPart> <https://discovery.ucl.ac.uk/id/eprint/10169703/4/preview.jpg> .
<https://discovery.ucl.ac.uk/id/eprint/10169703/4/preview.jpg> <http://www.w3.org/2000/01/rdf-schema#label> "preview.jpg"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://eprints.org/ontology/hasDocument> <https://discovery.ucl.ac.uk/id/document/1580372> .
<https://discovery.ucl.ac.uk/id/document/1580372> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://eprints.org/ontology/Document> .
<https://discovery.ucl.ac.uk/id/document/1580372> <http://www.w3.org/2000/01/rdf-schema#label> "High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications (Other)"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/document/1580372> <http://eprints.org/relation/isVersionOf> <https://discovery.ucl.ac.uk/id/document/1580368> .
<https://discovery.ucl.ac.uk/id/document/1580372> <http://eprints.org/relation/isVolatileVersionOf> <https://discovery.ucl.ac.uk/id/document/1580368> .
<https://discovery.ucl.ac.uk/id/document/1580372> <http://eprints.org/relation/ismediumThumbnailVersionOf> <https://discovery.ucl.ac.uk/id/document/1580368> .
<https://discovery.ucl.ac.uk/id/document/1580372> <http://eprints.org/ontology/hasFile> <https://discovery.ucl.ac.uk/id/eprint/10169703/5/medium.jpg> .
<https://discovery.ucl.ac.uk/id/document/1580372> <http://purl.org/dc/terms/hasPart> <https://discovery.ucl.ac.uk/id/eprint/10169703/5/medium.jpg> .
<https://discovery.ucl.ac.uk/id/eprint/10169703/5/medium.jpg> <http://www.w3.org/2000/01/rdf-schema#label> "medium.jpg"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://eprints.org/ontology/hasDocument> <https://discovery.ucl.ac.uk/id/document/1580373> .
<https://discovery.ucl.ac.uk/id/document/1580373> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://eprints.org/ontology/Document> .
<https://discovery.ucl.ac.uk/id/document/1580373> <http://www.w3.org/2000/01/rdf-schema#label> "High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications (Other)"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/document/1580373> <http://eprints.org/relation/isVersionOf> <https://discovery.ucl.ac.uk/id/document/1580368> .
<https://discovery.ucl.ac.uk/id/document/1580373> <http://eprints.org/relation/isVolatileVersionOf> <https://discovery.ucl.ac.uk/id/document/1580368> .
<https://discovery.ucl.ac.uk/id/document/1580373> <http://eprints.org/relation/issmallThumbnailVersionOf> <https://discovery.ucl.ac.uk/id/document/1580368> .
<https://discovery.ucl.ac.uk/id/document/1580373> <http://eprints.org/ontology/hasFile> <https://discovery.ucl.ac.uk/id/eprint/10169703/6/small.jpg> .
<https://discovery.ucl.ac.uk/id/document/1580373> <http://purl.org/dc/terms/hasPart> <https://discovery.ucl.ac.uk/id/eprint/10169703/6/small.jpg> .
<https://discovery.ucl.ac.uk/id/eprint/10169703/6/small.jpg> <http://www.w3.org/2000/01/rdf-schema#label> "small.jpg"^^<http://www.w3.org/2001/XMLSchema#string> .
<https://discovery.ucl.ac.uk/id/eprint/10169703> <http://www.w3.org/2000/01/rdf-schema#seeAlso> <https://discovery.ucl.ac.uk/id/eprint/10169703/> .
<https://discovery.ucl.ac.uk/id/eprint/10169703/> <http://purl.org/dc/elements/1.1/title> "HTML Summary of #10169703 \n\nHigh-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications\n\n" .
<https://discovery.ucl.ac.uk/id/eprint/10169703/> <http://purl.org/dc/elements/1.1/format> "text/html" .
<https://discovery.ucl.ac.uk/id/eprint/10169703/> <http://xmlns.com/foaf/0.1/primaryTopic> <https://discovery.ucl.ac.uk/id/eprint/10169703> .