# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8c914fbc-2b71-4840-9653-d7c6b30fa8d2/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 Sr(AlS2)2 / Fddd (70) / materials id 14424](https://mdr.nims.go.jp/datasets/22e42569-bd2f-4b00-bbeb-418a307111ac)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c> 128</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  32</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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/POSCAR-unitcell Al S Sr   1.0    12.0904457900000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   20.3191826700000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   20.7444891700000014 Al S Sr  64 128  32Direct   0.9971087400000000  0.1372803800000000  0.8745173100000000   0.4971087400000000  0.8627196200000000  0.6254826900000000   0.5028912600000000  0.1372803800000000  0.6254826900000000   0.5028912600000000  0.3627196200000000  0.8745173100000000   0.2528912600000000  0.1127196200000000  0.3754826900000000   0.7528912600000000  0.3872803800000000  0.6245173100000000   0.7471087400000000  0.1127196200000000  0.6245173100000000   0.7471087400000000  0.8872803800000000  0.3754826900000000   0.0411144500000000  0.8218098600000000  0.3751432400000000   0.0411144500000000  0.1781901400000000  0.6248567600000000   0.4588855500000000  0.3218098600000000  0.6248567600000000   0.9588855500000000  0.1781901400000000  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0.5000000000000000vasp-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     1     1 0.000 0.000 0.000