# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5d86f4d0-ac91-43cf-9349-e073c9e6ce09/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 NaLiSO4 / P31c (159) / materials id 6783](https://mdr.nims.go.jp/datasets/c7624107-aa4d-4eb9-8f49-1a888511cdb1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   6</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 = 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/POSCAR-unitcell Li O Na S   1.0     7.6173175600000000    0.0000000000000000    0.0000000000000000    -3.8086587800000000    6.5967905299999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.8357984799999993 Li O Na S   6  24   6   6Direct   0.0358741000000000  0.7904035700000001  0.7607861499999999   0.2095964300000000  0.2454705100000000  0.7607861499999999   0.7545294900000000  0.9641259000000000  0.7607861499999999   0.7904035700000001  0.0358741000000000  0.2607861500000000   0.2454705100000000  0.2095964300000000  0.2607861500000000   0.9641259000000000  0.7545294900000000  0.2607861500000000   0.4763650500000000  0.3174971700000000  0.8154526500000000   0.6825028300000000  0.1588678900000000  0.8154526500000000   0.8411321100000000  0.5236349499999999  0.8154526500000000   0.3174971700000000  0.4763650500000000  0.3154526500000000   0.1588678900000000  0.6825028300000000  0.3154526500000000   0.5236349499999999  0.8411321100000000  0.3154526500000000   0.0000000000000000  0.0000000000000000  0.1546090600000000   0.0000000000000000  0.0000000000000000  0.6546090600000001   0.6666666700000000  0.3333333300000000  0.3462693300000000   0.3333333300000000  0.6666666700000000  0.8462693299999999   0.3333333300000000  0.6666666700000000  0.1133348300000000   0.6666666700000000  0.3333333300000000  0.6133348300000000   0.7880251300000000  0.8867962800000000  0.9507774800000000   0.1132037200000000  0.9012288400000000  0.9507774800000000   0.0987711600000000  0.2119748700000000  0.9507774800000000   0.8867962800000000  0.7880251300000000  0.4507774800000000   0.9012288400000000  0.1132037200000000  0.4507774800000000   0.2119748700000000  0.0987711600000000  0.4507774800000000   0.7711396000000000  0.5450413000000001  0.1433440700000000   0.4549587000000000  0.2260983100000000  0.1433440700000000   0.7739016900000000  0.2288604000000000  0.1433440700000000   0.5450413000000001  0.7711396000000000  0.6433440699999999   0.2260983100000000  0.4549587000000000  0.6433440699999999   0.2288604000000000  0.7739016900000000  0.6433440699999999   0.9740782200000000  0.4535239200000000  0.4900444200000000   0.5464760799999999  0.5205543000000000  0.4900444200000000   0.4794457000000000  0.0259217800000000  0.4900444200000000   0.4535239200000000  0.9740782200000000  0.9900444200000000   0.5205543000000000  0.5464760799999999  0.9900444200000000   0.0259217800000000  0.4794457000000000  0.9900444200000000   0.0000000000000000  0.0000000000000000  0.0007197500000000   0.0000000000000000  0.0000000000000000  0.5007197500000000   0.6666666700000000  0.3333333300000000  0.1959190200000000   0.3333333300000000  0.6666666700000000  0.6959190200000001   0.3333333300000000  0.6666666700000000  0.2639336100000000   0.6666666700000000  0.3333333300000000  0.7639336100000000vasp-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     3     3     2 0.000 0.000 0.000