This archive contains computational data generated using VASP.

The archive/ directory contains one subdirectory per considered magnetic configuration. c-AF refers to the commensurate antiferromagnetic configuration, as per our paper, and NM to the non-magnetic one. Directories with names starting with "SDW" refer to spin-density wave configurations in as many (two-atom) conventional unit cells as the subsequent number indicates. For example, SDW12 denotes a spin-density wave in a cell of 24 atoms.

Each configuration directory has three subdirectories, corresponding to the (PBE-)GGA, TPSS, and SCAN-L exchange-correlation functionals. The GGA subdirectories include results for the experimental (Exp/) and theoretical (Theo/) lattice constants. The TPSS and SCAN-L directories contain results only for the corresponding theoretical lattice constants.

All directories include VASP OUTCAR files from SCF calculations. Where applicable, CONTCAR files for relaxed structures are also included.

In the case of any inquiries, please do not hesitate to contact A. Partos at partos@doktorant.umk.pl or apartos@proton.me.

The general structure of the repository is outlined below.

|   README.txt (here)
\---archive
    +---c-AF
    |   +---GGA
    |   |   +---Exp
    |   |   |       AF_GGAe_scf_OUTCAR
    |   |   \---Theo
    |   |           AF_GGAt_scf_OUTCAR
    |   +---SCAN-L
    |   |       AF_SCANLt_scf_OUTCAR
    |   \---TPSS
    |           AF_TPSSt_scf_OUTCAR
    +---NM
    |   +---GGA
    |   |   +---Exp
    |   |   |       NM_GGAe_scf_OUTCAR
    |   |   \---Theo
    |   |           NM_GGAt_scf_OUTCAR
    |   +---SCAN-L
    |   |       NM_SCANLt_scf_OUTCAR
    |   \---TPSS
    |           NM_TPSSt_scf_OUTCAR
    +---SDW12
    |   +---GGA
    |   |   +---Exp
    |   |   |       12_GGAe_scf_OUTCAR
    |   |   |       12_GGAe_struct_CONTCAR
    |   |   \---Theo
    |   |           12_GGAt_scf_OUTCAR
    |   |           12_GGAt_struct_CONTCAR
    |   +---SCAN-L
    |   |       12_SCANLt_scf_OUTCAR
    |   |       12_SCANLt_struct_CONTCAR
    |   \---TPSS
    |           12_TPSSt_scf_OUTCAR
    |           12_TPSSt_struct_CONTCAR

    (…)