# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5ea25721-a490-49d4-bd14-ef03f61c4a2b/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 KLiSO4 / P31c (159) / materials id 6800](https://mdr.nims.go.jp/datasets/677e7eb1-74ce-4f55-b61e-2ffefccf16f3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 = 648.744200     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 Li O S K   1.0     5.1264450799999999    0.0000000000000000    0.0000000000000000    -2.5632225399999999    4.4396316599999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.7072982000000003 Li O S K   2   8   2   2Direct   0.3333333300000000  0.6666666700000000  0.5065087700000002   0.6666666700000000  0.3333333300000000  0.0065087700000000   0.9429273499999999  0.6049732999999999  0.5618164299999999   0.6049732999999999  0.9429273499999999  0.0618164300000000   0.6620459500000000  0.0570726500000000  0.5618164299999999   0.3950267000000000  0.3379540500000000  0.5618164299999999   0.3333333300000000  0.6666666700000000  0.2876272600000000   0.6666666700000000  0.3333333300000000  0.7876272600000001   0.3379540500000000  0.3950267000000000  0.0618164300000000   0.0570726500000000  0.6620459500000000  0.0618164300000000   0.3333333300000000  0.6666666700000000  0.1170984100000000   0.6666666700000000  0.3333333300000000  0.6170984100000000   0.0000000000000000  0.0000000000000000  0.8188162900000000   0.0000000000000000  0.0000000000000000  0.3188162900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     4     2 0.000 0.000 0.000