# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6f77c253-bb8d-4759-bae9-3aaaa8b277f3/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 Ba3Zr2S7 / I4/mmm (139) / materials id 9179](https://mdr.nims.go.jp/datasets/619a951c-4764-4f80-954f-197464ff1642)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  24</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 = 336.295700     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 = 336.295700     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 S Zr Ba   1.0     4.9639526700000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.9639526700000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   25.4329118200000011 S Zr Ba  14   4   6Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.3013905200000000   0.5000000000000000  0.5000000000000000  0.1986094800000000   0.5000000000000000  0.0000000000000000  0.4043909900000000   0.0000000000000000  0.5000000000000000  0.4043909900000000   0.5000000000000000  0.0000000000000000  0.0956090100000000   0.0000000000000000  0.5000000000000000  0.0956090100000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.8013905200000000   0.0000000000000000  0.0000000000000000  0.6986094800000000   0.0000000000000000  0.5000000000000000  0.9043909900000000   0.5000000000000000  0.0000000000000000  0.9043909900000000   0.0000000000000000  0.5000000000000000  0.5956090100000000   0.5000000000000000  0.0000000000000000  0.5956090100000000   0.0000000000000000  0.0000000000000000  0.3996431300000000   0.5000000000000000  0.5000000000000000  0.1003568700000000   0.5000000000000000  0.5000000000000000  0.8996431300000000   0.0000000000000000  0.0000000000000000  0.6003568699999999   0.0000000000000000  0.0000000000000000  0.1804697800000000   0.5000000000000000  0.5000000000000000  0.3195302200000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.6804697800000000   0.0000000000000000  0.0000000000000000  0.8195302200000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     4     4     1 0.000 0.000 0.000