# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9949e7c3-3e82-4839-a6fc-0e463cf98ed2/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 AlInS3 / P6_1 (169) / materials id 504482](https://mdr.nims.go.jp/datasets/bc3a4728-b7b9-4bd7-a5da-4432f31a6320)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  24</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  72</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 In Al S   1.0     6.6908097399999997   -0.0000001000000000    0.0000000000000000    -3.3454047700000000    5.7944112600000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.8011549100000011 In Al S   6   6  18Direct   0.0025894800000000  0.6664202500000000  0.1256074100000000   0.3361692300000000  0.0025894800000000  0.2922740800000000   0.6664202500000000  0.6638307700000000  0.9589407400000000   0.3335797500000000  0.3361692300000000  0.4589407400000000   0.6638307700000000  0.9974105200000000  0.7922740800000000   0.9974105200000000  0.3335797500000000  0.6256074100000000   0.6686382300000000  0.9829134100000000  0.1530528900000000   0.6857248100000000  0.6686382300000000  0.3197195500000000   0.9829134100000000  0.3142751900000000  0.9863862200000000   0.0170865900000000  0.6857248100000000  0.4863862200000000   0.3142751900000000  0.3313617700000000  0.8197195500000000   0.3313617700000000  0.0170865900000000  0.6530528900000000   0.0060653600000000  0.2896121400000000  0.1140021100000000   0.7164532200000000  0.0060653600000000  0.2806687800000000   0.2896121400000000  0.2835467800000000  0.9473354500000000   0.7103878600000000  0.7164532200000000  0.4473354500000000   0.2835467800000000  0.9939346400000000  0.7806687800000001   0.9939346400000000  0.7103878600000000  0.6140021099999999   0.6236327699999999  0.6501852699999999  0.1080413700000000   0.9734475000000000  0.6236327699999999  0.2747080300000000   0.6501852699999999  0.0265525000000000  0.9413747000000000   0.3498147300000000  0.9734475000000000  0.4413747000000000   0.0265525000000000  0.3763672300000000  0.7747080300000000   0.3763672300000000  0.3498147300000000  0.6080413700000000   0.3668119000000000  0.0406619300000000  0.1419962100000000   0.3261499500000000  0.3668119000000000  0.3086628800000000   0.0406619300000000  0.6738500500000000  0.9753295500000000   0.9593380700000000  0.3261499500000000  0.4753295500000000   0.6738500500000000  0.6331880999999999  0.8086628800000000   0.6331880999999999  0.9593380700000000  0.6419962100000001vasp-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     3     3     1 0.000 0.000 0.000