Name: doped CsPbI3 energetics test
License: MIT

Dataset

doped_CsPbI3_energetics_test

Name	doped_CsPbI3_energetics_test
Extended ID	doped_CsPbI3_energetics_test__Eremin-Humonen-Lazarev-Pushkarev-Budennyy__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.
Calculated Property Types	atomic_forces cauchy_stress energy formation_energy
Elements	Cd (1.25%) Cs (20.0%) I (60.0%) Pb (17.5%) Zn (1.25%)
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
Calculated Properties	PO_5741616833652020692365969 PO_1270229123132386112081332 PO_1354001929716486534479699 PO_3933045460657600074683955 PO_1062867869854352157630766 PO_1173839715759704284192378 PO_4239719525784027896585844 PO_1066759721409866295335257 PO_3805122513543323942093667 PO_1021795566442680696882182 PO_1078134547875444332767978 PO_9293711809038913144037777 PO_1074440416891877899966191 PO_9953134664762348007262329 PO_1007459329769541260910439 PO_1191288516691546033174240 PO_1886072987340639770054295 PO_8052721045240039421122698 PO_7366271540726851365999717 PO_1591259635385204740768193 PO_8461506322482295436162872 PO_9540489081492981673127041 PO_2264949643673345520478237 PO_2690934205377522692404553 PO_3286885106258634156855736 PO_3255122178096237892274185 PO_8795754302706809058635884 PO_7526948964815012359742631 PO_1258638349463014750081499 PO_5878988089139993244792000 PO_3402488099094734780670925 PO_5595849334165664096788609 PO_6966675465870912686087879 PO_1210508145181918032541700 PO_1268247428066179742230527 PO_9074048912595607169516414 PO_1040468415394449739017806 PO_8891919383572943459092296 PO_5623460714495657577887850 PO_5600397065193023618789613 PO_9722252726607269623339866 PO_9819901939091526463277990 PO_6330777111205368352104313 PO_3838143625881838212051055 PO_1067794989155025136334439 PO_6034476345398354363946501 PO_1123601292108982546970647 PO_9090525323975909979991047 PO_8160291004662618918033027 PO_1295079615960549758260596 PO_1096333752177978070890769 PO_9993142671158714590627043 PO_3977414653436999848532587 PO_9562388789651086763108467 PO_6431599265854497234463813 PO_1193961369637087633927064 PO_1074217636819278777559874 PO_3689757124871900558242635 PO_3331778944910199445465468 PO_7234123425243813835042816
ColabFit ID	DS_a2ftwj9b873a_0
Files	colabfitspec.json

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