Dataset for "Transition metal migration and O2 formation underpin voltage hysteresis in oxygen-redox disordered rocksalt cathodes"

1189 47 16294 2 54643 document 16294 voltage_plot.tar.gz application/gzip 210b482c917c79944865e378b18938c5 MD5 124629085 2022-08-18 19:04:42 https://researchdata.bath.ac.uk/1189/1/voltage_plot.tar.gz 1189 1 1 application/gzip other en public cc_by

voltage_plot.tar.gz

data 16295 2 54645 document 16295 aimd_plus_relaxations.tar.gz application/gzip f0f7bb34e34d6f526323cad36cea0261 MD5 634666508 2022-08-18 19:41:32 https://researchdata.bath.ac.uk/1189/2/aimd_plus_relaxations.tar.gz 1189 2 2 application/gzip other en public cc_by

aimd_plus_relaxations.tar.gz

data 16296 2 54647 document 16296 structure_search.tar.gz application/gzip c8238ecc17e8bb9184d813bd32828c80 MD5 3125122290 2022-08-18 20:47:56 https://researchdata.bath.ac.uk/1189/3/structure_search.tar.gz 1189 3 3 application/gzip other en public cc_by

structure_search.tar.gz

data 16297 2 54649 document 16297 ce_training_set_4.tar.gz application/gzip d68524c73618ae3601fa9eb50ccc2505 MD5 1021341077 2022-08-18 21:18:35 https://researchdata.bath.ac.uk/1189/4/ce_training_set_4.tar.gz 1189 4 4 application/gzip other en public cc_by

ce_training_set_4.tar.gz

data 16298 2 54652 document 16298 ce_training_set_1.tar.gz application/gzip 21e12aef858393cd20b39f184dbc3c7b MD5 1460013519 2022-08-18 23:12:59 https://researchdata.bath.ac.uk/1189/5/ce_training_set_1.tar.gz 1189 5 5 application/gzip other en public cc_by

ce_training_set_1.tar.gz

data 16299 2 54654 document 16299 ce_training_set_3.tar.gz application/gzip 8a71ed5e4357cd1c5e09cb02665628bb MD5 2028989664 2022-08-18 23:52:39 https://researchdata.bath.ac.uk/1189/6/ce_training_set_3.tar.gz 1189 6 6 application/gzip other en public cc_by

ce_training_set_3.tar.gz

data 16300 2 54656 document 16300 ce_training_set_2.tar.gz application/gzip 5b4a455abe3a87883a606b5d1c13e155 MD5 2765409629 2022-08-19 00:16:27 https://researchdata.bath.ac.uk/1189/7/ce_training_set_2.tar.gz 1189 7 7 application/gzip other en public cc_by

ce_training_set_2.tar.gz

data archive 11884 disk0/00/00/11/89 2022-12-02 13:43:39 2024-07-15 11:00:03 2022-12-02 13:43:39 data_collection show McColl Kit km2083@bath.ac.uk 0000-0002-7794-8276 University of Bath TRUE ProjectMember Squires Alexander A.G.Squires@bath.ac.uk 0000-0001-6967-3690 University of Bath ProjectMember Coles Samuel swc57@bath.ac.uk 0000-0001-9722-5676 University of Bath Supervisor Morgan Benjamin B.J.Morgan@bath.ac.uk 0000-0002-3056-8233 University of Bath Supervisor Islam Saiful M.S.Islam@bath.ac.uk 0000-0002-8077-6241 University of Bath Dataset for "Transition metal migration and O2 formation underpin voltage hysteresis in oxygen-redox disordered rocksalt cathodes" ED0080 dept_chem Computational chemistry, Lithium ion batteries This dataset contains the computational data and analysis for the paper "Transition metal migration and O2 formation underpin voltage hysteresis in oxygen-redox disordered rocksalt cathodes". It includes input and output files for the density functional theory (DFT) calculations, performed using VASP and CRYSTAL. 2022-09-07 University of Bath public RightsHolder University of Bath Faraday Institution https://doi.org/10.13039/100017146 FIRG016 CatMat – Next Generation Li-ion Cathode Materials Royal Society https://doi.org/10.13039/501100000288 UF130329 Dr B Morgan URF - Modelling Collective Lithium-Ion Dynamics in Battery Materials Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/L000202/1 Materials Chemistry High End Computing Consortium All calculations were performed using the VASP and CRYSTAL codes. Input files for each calculation are contained within the dataset. Further details may be found in the associated manuscript. https://doi.org/10.33774/chemrxiv-2021-bblhc https://www.vasp.at/wiki/index.php/The_VASP_Manual https://github.com/kitmccoll/lattice_mc en 1 10.15125/BATH-01189 https://doi.org/10.1038/s41467-022-32983-w pub open