# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4768e027-6985-44dd-8b5a-28477508e557/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 581601](https://mdr.nims.go.jp/datasets/d73d0d32-5b1f-4e1c-a36b-85aab7b89903)

## 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     3.7861494200000001    0.0000000000000000    0.0000000000000000    -1.8930747100000000    3.2789015799999999    0.0000000000000000     0.0000000000000000    0.0000000000000000  111.3468125400000019 Zn S  36  36Direct   0.6666666700000000  0.3333333300000000  0.2499913800000000   0.3333333300000000  0.6666666700000000  0.1388943700000000   0.3333333300000000  0.6666666700000000  0.0555599100000000   0.6666666700000000  0.3333333300000000  0.1666976800000000   0.0000000000000000  0.0000000000000000  0.0833259500000000   0.3333333300000000  0.6666666700000000  0.3055141900000000   0.6666666700000000  0.3333333300000000  0.3333272900000000   0.0000000000000000  0.0000000000000000  0.1944604600000000   0.0000000000000000  0.0000000000000000  0.2777578200000000   0.6666666700000000  0.3333333300000000  0.0277973500000000   0.6666666700000000  0.3333333300000000  0.1110817600000000   0.3333333300000000  0.6666666700000000  0.2222266100000000   0.3333333300000000  0.6666666700000000  0.5833247100000001   0.0000000000000000  0.0000000000000000  0.4722277100000000   0.0000000000000000  0.0000000000000000  0.3888932400000000   0.3333333300000000  0.6666666700000000  0.5000310100000001   0.6666666700000000  0.3333333300000000  0.4166592800000000   0.0000000000000000  0.0000000000000000  0.6388475300000001   0.3333333300000000  0.6666666700000000  0.6666606300000000   0.6666666700000000  0.3333333300000000  0.5277937900000000   0.6666666700000000  0.3333333300000000  0.6110911500000000   0.3333333300000000  0.6666666700000000  0.3611306800000000   0.3333333300000000  0.6666666700000000  0.4444151000000000   0.0000000000000000  0.0000000000000000  0.5555599500000000   0.0000000000000000  0.0000000000000000  0.9166580500000000   0.6666666700000000  0.3333333300000000  0.8055610400000000   0.6666666700000000  0.3333333300000000  0.7222265700000000   0.0000000000000000  0.0000000000000000  0.8333643500000000   0.3333333300000000  0.6666666700000000  0.7499926200000000   0.6666666700000000  0.3333333300000000  0.9721808600000000   0.0000000000000000  0.0000000000000000  0.9999939600000000   0.3333333300000000  0.6666666700000000  0.8611271300000000   0.3333333300000000  0.6666666700000000  0.9444244800000000   0.0000000000000000  0.0000000000000000  0.6944640200000001   0.0000000000000000  0.0000000000000000  0.7777484299999999   0.6666666700000000  0.3333333300000000  0.8888932800000000   0.0000000000000000  0.0000000000000000  0.0625028500000000   0.6666666700000000  0.3333333300000000  0.2291685100000000   0.3333333300000000  0.6666666700000000  0.2846999400000000   0.3333333300000000  0.6666666700000000  0.2014032900000000   0.0000000000000000  0.0000000000000000  0.2569345000000000   0.3333333300000000  0.6666666700000000  0.1180341000000000   0.6666666700000000  0.3333333300000000  0.3124668200000000   0.0000000000000000  0.0000000000000000  0.1736374600000000   0.3333333300000000  0.6666666700000000  0.0347371400000000   0.6666666700000000  0.3333333300000000  0.0902677500000000   0.6666666700000000  0.3333333300000000  0.1458769300000000   0.6666666700000000  0.3333333300000000  0.0069766100000000   0.6666666700000000  0.3333333300000000  0.3958361800000000   0.3333333300000000  0.6666666700000000  0.5625018500000001   0.0000000000000000  0.0000000000000000  0.6180332700000000   0.0000000000000000  0.0000000000000000  0.5347366200000000   0.6666666700000000  0.3333333300000000  0.5902678299999999   0.0000000000000000  0.0000000000000000  0.4513674400000000   0.3333333300000000  0.6666666700000000  0.6458001600000001   0.6666666700000000  0.3333333300000000  0.5069707900000000   0.0000000000000000  0.0000000000000000  0.3680704700000000   0.3333333300000000  0.6666666700000000  0.4236010800000000   0.3333333300000000  0.6666666700000000  0.4792102700000000   0.3333333300000000  0.6666666700000000  0.3403099400000000   0.3333333300000000  0.6666666700000000  0.7291695200000000   0.0000000000000000  0.0000000000000000  0.8958351800000000   0.6666666700000000  0.3333333300000000  0.9513666100000000   0.6666666700000000  0.3333333300000000  0.8680699500000000   0.3333333300000000  0.6666666700000000  0.9236011600000000   0.6666666700000000  0.3333333300000000  0.7847007699999999   0.0000000000000000  0.0000000000000000  0.9791334900000001   0.3333333300000000  0.6666666700000000  0.8403041300000000   0.6666666700000000  0.3333333300000000  0.7014038100000000   0.0000000000000000  0.0000000000000000  0.7569344099999999   0.0000000000000000  0.0000000000000000  0.8125436000000000   0.0000000000000000  0.0000000000000000  0.6736432700000000vasp-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