# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6f1eb453-55ba-466e-b2c7-46b98c8cc8b0/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 ZnS / R3m (160) / materials id 554405](https://mdr.nims.go.jp/datasets/9ac31e0e-29f5-4d8b-bfaf-12965eb7535b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     6     6     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  60</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  60</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 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 Zn S   1.0     3.7826720500000000    0.0000000000000000    0.0000000000000000    -1.8913360299999999    3.2758900999999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   46.5071890899999971 Zn S  15  15Direct   0.3333333300000000  0.6666666700000000  0.2667332800000000   0.6666666700000000  0.3333333300000000  0.2000286100000000   0.3333333300000000  0.6666666700000000  0.1333068900000000   0.0000000000000000  0.0000000000000000  0.0001091700000000   0.6666666700000000  0.3333333300000000  0.0667158200000000   0.0000000000000000  0.0000000000000000  0.6000666100000001   0.3333333300000000  0.6666666700000000  0.5333619500000000   0.0000000000000000  0.0000000000000000  0.4666402200000000   0.6666666700000000  0.3333333300000000  0.3334425000000000   0.3333333300000000  0.6666666700000000  0.4000491500000000   0.6666666700000000  0.3333333300000000  0.9333999400000000   0.0000000000000000  0.0000000000000000  0.8666952800000001   0.6666666700000000  0.3333333300000000  0.7999735600000000   0.3333333300000000  0.6666666700000000  0.6667758300000000   0.0000000000000000  0.0000000000000000  0.7333824900000000   0.0000000000000000  0.0000000000000000  0.0500363800000000   0.6666666700000000  0.3333333300000000  0.1165522100000000   0.3333333300000000  0.6666666700000000  0.3166572200000000   0.3333333300000000  0.6666666700000000  0.1832485000000000   0.6666666700000000  0.3333333300000000  0.2499519200000000   0.6666666700000000  0.3333333300000000  0.3833697100000000   0.3333333300000000  0.6666666700000000  0.4498855500000000   0.0000000000000000  0.0000000000000000  0.6499905500000001   0.0000000000000000  0.0000000000000000  0.5165818300000000   0.3333333300000000  0.6666666700000000  0.5832852600000000   0.3333333300000000  0.6666666700000000  0.7167030500000000   0.0000000000000000  0.0000000000000000  0.7832188800000000   0.6666666700000000  0.3333333300000000  0.9833238900000000   0.6666666700000000  0.3333333300000000  0.8499151600000000   0.0000000000000000  0.0000000000000000  0.9166185900000000vasp-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     6     6     1 0.000 0.000 0.000