# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9351fbab-ffa6-40f5-9c76-c76e9eb9e09b/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 581476](https://mdr.nims.go.jp/datasets/dca14057-2c49-458c-93bd-a6c80e13bea6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     6     6     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  36</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/POSCAR-unitcell Zn S   1.0     3.7861617000000001    0.0000000000000000    0.0000000000000000    -1.8930808600000000    3.2789122200000000    0.0000000000000000     0.0000000000000000    0.0000000000000000  111.3468126899999930 Zn S  36  36Direct   0.3333333300000000  0.6666666700000000  0.5833209699999999   0.6666666700000000  0.3333333300000000  0.4722578300000000   0.3333333300000000  0.6666666700000000  0.5000201799999999   0.0000000000000000  0.0000000000000000  0.6110874800000000   0.6666666700000000  0.3333333300000000  0.4166422200000000   0.6666666700000000  0.3333333300000000  0.5555538200000000   0.3333333300000000  0.6666666700000000  0.3888865600000000   0.3333333300000000  0.6666666700000000  0.6666557700000000   0.6666666700000000  0.3333333300000000  0.6388428200000000   0.0000000000000000  0.0000000000000000  0.4444543600000000   0.0000000000000000  0.0000000000000000  0.3611244800000000   0.0000000000000000  0.0000000000000000  0.5277869100000000   0.0000000000000000  0.0000000000000000  0.9166543100000000   0.3333333300000000  0.6666666700000000  0.8055911700000000   0.0000000000000000  0.0000000000000000  0.8333535200000000   0.6666666700000000  0.3333333300000000  0.9444208200000000   0.3333333300000000  0.6666666700000000  0.7499755500000000   0.3333333300000000  0.6666666700000000  0.8888871500000000   0.0000000000000000  0.0000000000000000  0.7222198900000000   0.0000000000000000  0.0000000000000000  0.9999891100000000   0.3333333300000000  0.6666666700000000  0.9721761500000000   0.6666666700000000  0.3333333300000000  0.7777876900000000   0.6666666700000000  0.3333333300000000  0.6944578100000001   0.6666666700000000  0.3333333300000000  0.8611202500000000   0.6666666700000000  0.3333333300000000  0.2499876400000000   0.0000000000000000  0.0000000000000000  0.1389245000000000   0.6666666700000000  0.3333333300000000  0.1666868500000000   0.3333333300000000  0.6666666700000000  0.2777541500000000   0.0000000000000000  0.0000000000000000  0.0833088800000000   0.0000000000000000  0.0000000000000000  0.2222204800000000   0.6666666700000000  0.3333333300000000  0.0555532300000000   0.6666666700000000  0.3333333300000000  0.3333224400000000   0.0000000000000000  0.0000000000000000  0.3055094900000000   0.3333333300000000  0.6666666700000000  0.1111210200000000   0.3333333300000000  0.6666666700000000  0.0277911500000000   0.3333333300000000  0.6666666700000000  0.1944535800000000   0.3333333300000000  0.6666666700000000  0.3680642300000000   0.0000000000000000  0.0000000000000000  0.5902644800000000   0.6666666700000000  0.3333333300000000  0.3958286200000000   0.6666666700000000  0.3333333300000000  0.5347304300000000   0.0000000000000000  0.0000000000000000  0.3403041300000000   0.3333333300000000  0.6666666700000000  0.6457956000000000   0.0000000000000000  0.0000000000000000  0.5069634100000000   0.3333333300000000  0.6666666700000000  0.5624973099999999   0.3333333300000000  0.6666666700000000  0.4791977700000000   0.6666666700000000  0.3333333300000000  0.6180291500000000   0.0000000000000000  0.0000000000000000  0.4235943800000000   0.6666666700000000  0.3333333300000000  0.4514370600000000   0.0000000000000000  0.0000000000000000  0.7013975700000000   0.6666666700000000  0.3333333300000000  0.9235978100000000   0.3333333300000000  0.6666666700000000  0.7291619600000000   0.3333333300000000  0.6666666700000000  0.8680637700000000   0.6666666700000000  0.3333333300000000  0.6736374600000000   0.0000000000000000  0.0000000000000000  0.9791289300000000   0.6666666700000000  0.3333333300000000  0.8402967400000000   0.0000000000000000  0.0000000000000000  0.8958306500000000   0.0000000000000000  0.0000000000000000  0.8125311000000000   0.3333333300000000  0.6666666700000000  0.9513624899999999   0.6666666700000000  0.3333333300000000  0.7569277100000000   0.3333333300000000  0.6666666700000000  0.7847703900000000   0.6666666700000000  0.3333333300000000  0.0347309000000000   0.3333333300000000  0.6666666700000000  0.2569311400000000   0.0000000000000000  0.0000000000000000  0.0624952900000000   0.0000000000000000  0.0000000000000000  0.2013971000000000   0.3333333300000000  0.6666666700000000  0.0069707900000000   0.6666666700000000  0.3333333300000000  0.3124622700000000   0.3333333300000000  0.6666666700000000  0.1736300700000000   0.6666666700000000  0.3333333300000000  0.2291639800000000   0.6666666700000000  0.3333333300000000  0.1458644400000000   0.0000000000000000  0.0000000000000000  0.2846958200000000   0.3333333300000000  0.6666666700000000  0.0902610500000000   0.0000000000000000  0.0000000000000000  0.1181037300000000vasp-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