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application/x-bzip2 - 277.5 MB - MD5: 915bcce43cf48a1ac74f6b5b13b1e9e4
DFT+U calculations setting U-J=7eV for Cu 3d orbitals. This was done to explore possible configurations with Cu(2+).
application/vnd.oasis.opendocument.spreadsheet - 30.3 KB - MD5: f67305b3f45f54ff26caa57c5f1bae23
application/x-gzip - 112.2 MB - MD5: 36ec2667bcb8835ec2e6603429781b5a
VASP output on Cu2O-Cu/MAI-MAPI interface
application/x-gzip - 89.2 MB - MD5: 9eed71c6bee67e85a3df47e26433371f
VASP output on Cu2O-O/MAI-MAPI interface
application/x-gzip - 83.5 MB - MD5: 68c53211bf25491e5d6c2441c27e6c0d
VASP output on Cu2O-Cu/PbI2-MAPI interface
application/x-gzip - 102.5 MB - MD5: 1dcd51705149878826b15b07c4c265c4
VASP output on Cu2O-O/PbI2-MAPI interface
application/x-bzip2 - 135.8 MB - MD5: 988515583f400a43394f1ce3cae8e345
Inputs and outputs of electronic structure of slab calculations: INCARs, OUTCARs, KPOINTS, localpot, DOSCAR for PDOS.
application/x-rar - 3.8 MB - MD5: c8750c514a280f1bd204711b1116e620
application/ - 6.0 MB - MD5: bd03f5f8f488eb75adbd068fcbc68235
data Figure 2. Structure format
application/ - 2.0 MB - MD5: 3835bd54bbae06df572dc68702af588a
Data SNPs Figure 4. Structure format
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