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dc.contributor.authorEcheverria, Carlos-
dc.date.accessioned2024-04-22T11:16:52Z-
dc.date.available2024-11-27T12:26:17Z-
dc.date.created2024-04-22T13:16:50.758283+02:00-
dc.date.issued2024-04-22T13:16:50.758283+02:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/68366-
dc.descriptionOptimization-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-317-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2024-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.title/FASnI3/orthorhombic-2/PBEsol Optimization-
dc.typedataset-
dc.date.updated2024-04-22T11:16:52Z-
cml.program.namevaspen
cml.program.version5.4.4en
cml.program.other18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complexen
cml.methodDFTen
cml.shelltypeOpen shellen
cml.energy.value-466.25116383en
cml.energy.unitseVen
cml.formula.genericC8H40I24N16Sn8en
cml.calculationtypeGeometry optimizationen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:3D_Sn-based_perovskite_compounds - DOI: 10.19061/iochem-bd-1-317



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