# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7e1ea929-e120-461e-ad0e-dae15d087fd7/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for BaCu2SnSe4 / Ama2 (40) / materials id 12364](https://mdr.nims.go.jp/datasets/625b293a-5478-4ee1-ae4d-04b6f746c119)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 479.242400     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell Cu Se Sn Ba   1.0    11.0150843700000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.1721512300000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.6997450499999998 Cu Se Sn Ba   8  16   4   4Direct   0.6294047600000000  0.2217203300000000  0.2312987200000000   0.8705952400000000  0.2217203300000000  0.2312987200000000   0.1294047600000000  0.7782796700000000  0.2312987200000000   0.3705952400000000  0.7782796700000000  0.2312987200000000   0.6294047600000000  0.7217203300000000  0.7312987200000001   0.8705952400000000  0.7217203300000000  0.7312987200000001   0.1294047600000000  0.2782796700000000  0.7312987200000001   0.3705952400000000  0.2782796700000000  0.7312987200000001   0.2500000000000000  0.9366903500000000  0.3812157100000000   0.7500000000000000  0.8910276300000000  0.8524944500000000   0.7500000000000000  0.0633096500000000  0.3812157100000000   0.2500000000000000  0.1089723700000000  0.8524944500000000   0.4317493200000000  0.2577657400000000  0.3886305400000000   0.5682506800000000  0.7422342600000000  0.3886305400000000   0.0682506800000000  0.2577657400000000  0.3886305400000000   0.9317493200000000  0.7422342600000000  0.3886305400000000   0.2500000000000000  0.4366903500000000  0.8812157100000000   0.7500000000000000  0.3910276300000000  0.3524944500000000   0.7500000000000000  0.5633096500000000  0.8812157100000000   0.2500000000000000  0.6089723700000000  0.3524944500000000   0.4317493200000000  0.7577657400000000  0.8886305400000000   0.5682506800000000  0.2422342600000000  0.8886305400000000   0.0682506800000000  0.7577657400000000  0.8886305400000000   0.9317493200000000  0.2422342600000000  0.8886305400000000   0.7500000000000000  0.8502691700000000  0.2284033000000000   0.2500000000000000  0.1497308300000000  0.2284033000000000   0.7500000000000000  0.3502691700000000  0.7284033000000000   0.2500000000000000  0.6497308300000000  0.7284033000000000   0.0000000000000000  0.0000000000000000  0.6276579900000000   0.5000000000000000  0.0000000000000000  0.6276579900000000   0.0000000000000000  0.5000000000000000  0.1276579900000000   0.5000000000000000  0.5000000000000000  0.1276579900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000