Name: doped CsPbI3 energetics test
License: MIT

Dataset

doped_CsPbI3_energetics_test

Name	doped_CsPbI3_energetics_test
Extended ID	doped_CsPbI3_energetics_test_EreminHumonenLazarevPushkarevBudennyy__DS_a2ftwj9b873a_0
Description	The test set from the doped CsPbI3 energetics dataset. This dataset was created to explore the effect of Cd and Pb substitutions on the structural stability of inorganic lead halide perovskite CsPbI3. CsPbI3 undergoes a direct to indirect band-gap phase transition at room temperature. The dataset contains configurations of CsPbI3 with low levels of Cd and Zn, which were used to train a GNN model to predict the energetics of structures with higher levels of substitutions.
Authors	Roman A. Eremin Innokentiy S. Humonen Alexey A. Kazakov, Vladimir D. Lazarev Anatoly P. Pushkarev Semen A. Budennyy
DOI	10.60732/e2e38c83 https://commons.datacite.org/doi.org/10.60732/e2e38c83 https://doi.datacite.org/dois/10.60732%2Fe2e38c83 https://doi.org/10.60732/e2e38c83 Cite as: Eremin, R. A., Humonen, I. S., Lazarev, A. A. K. V. D., Pushkarev, A. P., and Budennyy, S. A. "doped CsPbI3 energetics test." ColabFit, 2023. https://doi.org/10.60732/e2e38c83. For other citation formats, see the DataCite Fabrica page for this dataset.
Elements	Cd (1.25%) Cs (20.0%) I (60.0%) Pb (17.5%) Zn (1.25%)
Number of Data Objects	60
Number of Configurations	60
Number of Atoms	9,600
Links	https://github.com/AIRI-Institute/doped_CsPbI3_energetics https://doi.org/10.1016/j.commatsci.2023.112672
Configuration Sets by Name	doped_CsPbI3_energetics_test_black_band_gap — Configurations of CsPbI3 from doped_CsPbI3_energetics_test dataset with black (direct) band gap phase doped_CsPbI3_energetics_test_yellow_band_gap — Configurations of CsPbI3 from doped_CsPbI3_energetics_test dataset with black (direct) band gap phase doped_CsPbI3_energetics_test_Zn-doped — Configurations of CsPbI3 from doped_CsPbI3_energetics_test dataset doped with Zn doped_CsPbI3_energetics_test_Cd-doped — Configurations of CsPbI3 from doped_CsPbI3_energetics_test dataset doped with Cd
Configuration Sets by ID	CS_vf900bpqu937_0 CS_n5i1fl2uq5l5_0 CS_t7jrxgdmrby2_0 CS_o89jeauwqf5j_0
Data Objects	DO_1245707203266267222 DO_1038975651639906798 DO_1077450405766383797 DO_1673590452741003028 DO_1352653249586367899 DO_1583307578631252710 DO_10627948867239536 DO_99727305448374282 DO_2008630144964186781 DO_2056472167560088491 DO_393785654393852003 DO_1457516615562903090 DO_1028843712018495646 DO_1298581003944568820 DO_19711764911939487 DO_92317415743286535 DO_1621282508328731655 DO_2187727453721899517 DO_112597551252851004 DO_363765939321945499 DO_1118454615149342509 DO_437509355226804915 DO_889537645086403413 DO_357164990248351279 DO_1522933683604104524 DO_2288789714335117259 DO_823502927571973330 DO_816141800308795138 DO_1866072094999760719 DO_803369576867072983 DO_1955594694049156396 DO_1341330123804673453 DO_1792983756066514832 DO_61032001857938521 DO_1353085022105408014 DO_1685503980231809619 DO_1795747517446170762 DO_21851723931664887 DO_1748847856165514787 DO_2186380353232503365 DO_1464562542485280718 DO_473354597336601565 DO_369779124206099133 DO_1736913720823970099 DO_606205711255144974 DO_1033916901474112953 DO_1830239507124655168 DO_1420809870097275222 DO_518416018909217434 DO_1284483355119387856 DO_1764298194441590854 DO_1638529415394986210 DO_145639350966944858 DO_2126692550901055345 DO_1932359703340521703 DO_104534252080337874 DO_779963814225806951 DO_1603667769902717208 DO_1838447866970610097 DO_1227946147061907568
ColabFit ID	DS_a2ftwj9b873a_0
Files	colabfitspec.json

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