# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c279b121-46e4-45c8-b765-34fd59e0a822/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 CsSmZnSe3 / Cmcm (63) / materials id 505709](https://mdr.nims.go.jp/datasets/fa0ec4f2-1bb2-4cc0-9dbe-f8552fae290d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </c></rc>    <rc><c>  24</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  72</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 359.739900     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 359.739900     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Sm Cs Se Zn   1.0     4.1624820800000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.7816331600000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.0010110300000008 Sm Cs Se Zn   4   4  12   4Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.2432252100000000  0.7500000000000000   0.0000000000000000  0.2567747900000000  0.2500000000000000   0.0000000000000000  0.7432252100000001  0.7500000000000000   0.5000000000000000  0.7567747900000000  0.2500000000000000   0.0000000000000000  0.3801071800000000  0.9362492500000000   0.5000000000000000  0.1198928200000000  0.0637507500000000   0.5000000000000000  0.1198928200000000  0.4362492500000000   0.0000000000000000  0.3801071800000000  0.5637507500000001   0.0000000000000000  0.0576000800000000  0.7500000000000000   0.5000000000000000  0.4423999200000000  0.2500000000000000   0.5000000000000000  0.8801071800000000  0.9362492500000000   0.0000000000000000  0.6198928200000000  0.0637507500000000   0.0000000000000000  0.6198928200000000  0.4362492500000000   0.5000000000000000  0.8801071800000000  0.5637507500000001   0.5000000000000000  0.5576000800000001  0.7500000000000000   0.0000000000000000  0.9423999199999999  0.2500000000000000   0.0000000000000000  0.4629288800000000  0.7500000000000000   0.5000000000000000  0.0370711200000000  0.2500000000000000   0.5000000000000000  0.9629288800000000  0.7500000000000000   0.0000000000000000  0.5370711200000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 359.739900     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     5     1     2 0.000 0.000 0.000