# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bfe52887-8d91-4b68-8865-4d36ec94b94f/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 ZrS3 / P2_1/m (11) / materials id 9921](https://mdr.nims.go.jp/datasets/53ee46bf-c2a0-4fbb-9efa-552f7982166f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     6     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c> 108</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  36</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </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   1.0     5.0833147099999998    0.0000000000000000    0.0001163000000000     0.0000000000000000    3.6011403799999999    0.0000000000000000    -1.1165696800000000    0.0000000000000000    8.9300201500000007 S Zr   6   2Direct   0.8804717399999999  0.7500000000000000  0.6715911600000000   0.1195282600000000  0.2500000000000000  0.3284088400000000   0.2377328700000000  0.2500000000000000  0.9446518900000000   0.7622671300000000  0.7500000000000000  0.0553481100000000   0.5267217500000000  0.2500000000000000  0.3271507700000000   0.4732782500000000  0.7500000000000000  0.6728492300000000   0.2837166700000000  0.7500000000000000  0.1536552200000000   0.7162833300000000  0.2500000000000000  0.8463447800000000vasp-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     5     2 0.000 0.000 0.000