# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/25571744-f38f-4324-bcc0-a4a2233b3129/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 / P3m1 (156) / materials id 554713](https://mdr.nims.go.jp/datasets/5b48065f-e018-4397-b379-36ea1b291a44)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     6     6     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  24</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     3.7852133000000001    0.0000000000000000    0.0000000000000000    -1.8926066500000001    3.2780908800000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   74.2784038300000020 Zn S  24  24Direct   0.0000000000000000  0.0000000000000000  0.8332604299999999   0.3333333300000000  0.6666666700000000  0.2084119200000000   0.6666666700000000  0.3333333300000000  0.5416730900000000   0.0000000000000000  0.0000000000000000  0.5833749100000001   0.6666666700000000  0.3333333300000000  0.9166302500000000   0.3333333300000000  0.6666666700000000  0.6666896400000000   0.3333333300000000  0.6666666700000000  0.7915614200000000   0.0000000000000000  0.0000000000000000  0.4166137300000000   0.0000000000000000  0.0000000000000000  0.2916644100000000   0.6666666700000000  0.3333333300000000  0.2500356100000000   0.6666666700000000  0.3333333300000000  0.0833593500000000   0.6666666700000000  0.3333333300000000  0.3749104700000000   0.0000000000000000  0.0000000000000000  0.1667283000000000   0.3333333300000000  0.6666666700000000  0.3332945300000000   0.3333333300000000  0.6666666700000000  0.8749334700000000   0.3333333300000000  0.6666666700000000  0.9583013100000000   0.0000000000000000  0.0000000000000000  0.9999948600000000   0.0000000000000000  0.0000000000000000  0.7083191799999999   0.3333333300000000  0.6666666700000000  0.1250305200000000   0.3333333300000000  0.6666666700000000  0.0416634000000000   0.6666666700000000  0.3333333300000000  0.4582906200000000   0.6666666700000000  0.3333333300000000  0.7499482200000001   0.6666666700000000  0.3333333300000000  0.6250631900000000   0.3333333300000000  0.6666666700000000  0.4999945000000000   0.0000000000000000  0.0000000000000000  0.8019895300000000   0.3333333300000000  0.6666666700000000  0.4687206800000000   0.3333333300000000  0.6666666700000000  0.0938315500000000   0.6666666700000000  0.3333333300000000  0.0520887600000000   0.3333333300000000  0.6666666700000000  0.8437338100000000   0.6666666700000000  0.3333333300000000  0.7187327400000000   0.6666666700000000  0.3333333300000000  0.8853593000000000   0.0000000000000000  0.0000000000000000  0.3853412900000000   0.6666666700000000  0.3333333300000000  0.5938499200000000   0.0000000000000000  0.0000000000000000  0.2604487400000000   0.6666666700000000  0.3333333300000000  0.2188206600000000   0.6666666700000000  0.3333333300000000  0.5104713900000000   0.3333333300000000  0.6666666700000000  0.1772005100000000   0.0000000000000000  0.0000000000000000  0.6771033600000000   0.6666666700000000  0.3333333300000000  0.3437075300000000   0.0000000000000000  0.0000000000000000  0.1354568500000000   0.3333333300000000  0.6666666700000000  0.9271026300000000   0.3333333300000000  0.6666666700000000  0.6354737800000000   0.3333333300000000  0.6666666700000000  0.3020784900000000   0.3333333300000000  0.6666666700000000  0.7603597300000000   0.3333333300000000  0.6666666700000000  0.0104651700000000   0.0000000000000000  0.0000000000000000  0.5521019000000000   0.6666666700000000  0.3333333300000000  0.4270889600000000   0.0000000000000000  0.0000000000000000  0.9687254199999999vasp-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