# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4e678d82-4dd1-4190-a62a-3bc16ed87ee5/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 Si2H2S3 / P-42_1c (114) / materials id 28090](https://mdr.nims.go.jp/datasets/1e977c41-4487-4186-9af5-6ae03cecdd44)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  32</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  48</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 = 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 H Si S   1.0     7.6131859799999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.6131859799999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.5975505099999996 H Si S   8   8  12Direct   0.1377657500000000  0.3855391600000000  0.7353646899999999   0.8622342500000000  0.6144608400000000  0.7353646899999999   0.8855391600000000  0.6377657500000000  0.2353646900000000   0.6144608400000000  0.1377657500000000  0.2646353100000000   0.3855391600000000  0.8622342500000000  0.2646353100000000   0.6377657500000000  0.1144608400000000  0.7646353100000001   0.3622342500000000  0.8855391600000000  0.7646353100000001   0.1144608400000000  0.3622342500000000  0.2353646900000000   0.2911583100000000  0.4324097200000000  0.6357035500000000   0.7088416900000001  0.5675902800000000  0.6357035500000000   0.9324097200000000  0.7911583100000000  0.1357035500000000   0.5675902800000000  0.2911583100000000  0.3642964500000000   0.0675902800000000  0.2088416900000000  0.1357035500000000   0.2088416900000000  0.9324097200000000  0.8642964500000000   0.7911583100000000  0.0675902800000000  0.8642964500000000   0.4324097200000000  0.7088416900000001  0.3642964500000000   0.5000000000000000  0.5000000000000000  0.7911597200000000   0.5000000000000000  0.5000000000000000  0.2088402800000000   0.0000000000000000  0.0000000000000000  0.7088402800000000   0.0000000000000000  0.0000000000000000  0.2911597200000000   0.2030543800000000  0.6507849100000000  0.4987939500000000   0.7969456200000000  0.3492150900000000  0.4987939500000000   0.1507849100000000  0.7030543800000000  0.9987939500000000   0.3492150900000000  0.2030543800000000  0.5012060500000000   0.6507849100000000  0.7969456200000000  0.5012060500000000   0.7030543800000000  0.8492150900000000  0.0012060500000000   0.2969456200000000  0.1507849100000000  0.0012060500000000   0.8492150900000000  0.2969456200000000  0.9987939500000000vasp-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     2     2     2 0.000 0.000 0.000