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dc.contributor.authorIbáñez-Alé, Enric-
dc.date.accessioned2023-02-03T16:29:58Z-
dc.date.available2023-10-30T09:40:46Z-
dc.date.created2023-02-03T17:29:56.547+01:00-
dc.date.issued2023-02-03T17:29:56.547+01:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/53806-
dc.descriptionODCu-s6 clean CHG CONTCAR DOSCAR EIGENVAL e_rel_0.00.24237041 IBZKPT INCAR KPOINTS o_rel_0.00.24237041 OSZICAR OUTCAR OUTCAR_old p4vasp.log PCDAT POSCAR POTCAR REPORT run.sh vasprun.xml WAVECAR XDATCAR site-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2023-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.title/OD-Cu_sites s6-
dc.typedataset-
dc.date.updated2023-02-03T16:29:58Z-
cml.program.namevaspen
cml.program.version5.4.4en
cml.program.other18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyen
cml.methodDFTen
cml.shelltypeOpen shellen
cml.energy.value-1838.37018637en
cml.energy.unitseVen
cml.formula.genericCu288O127en
cml.calculationtypeGeometry optimizationen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Cu-CO3 - DOI: 10.19061/iochem-bd-1-265



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