# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2d1db1a8-311d-4933-978c-f9bbe6cd63f2/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 Li6PS5I / Cc (9) / materials id 950995](https://mdr.nims.go.jp/datasets/f64a410d-9047-434f-8d4d-7d1abb015b42)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   8</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  40</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>   8</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </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 P S I   1.0    12.3945744300000005    0.0000000000000000    0.0207147400000000     0.0000000000000000    7.1659385999999996    0.0000000000000000    -4.0398108400000003    0.0000000000000000   11.4509169899999996 Li P S I  24   4  20   4Direct   0.9837631900000000  0.9353800700000000  0.6506574400000000   0.9837631900000000  0.0646199300000000  0.1506574400000000   0.9809806700000000  0.4545029300000000  0.1467463300000000   0.9809806700000000  0.5454970699999999  0.6467463300000000   0.7903320400000000  0.5113490400000000  0.8813991300000000   0.7903320400000000  0.4886509600000000  0.3813991300000000   0.2075673700000000  0.2511554500000000  0.5531260400000000   0.2075673700000000  0.7488445500000001  0.0531260400000000   0.9944162400000000  0.3197411300000000  0.8926196000000000   0.9944162400000000  0.6802588700000001  0.3926196000000000   0.3143970700000000  0.5112952700000000  0.3825575000000000   0.3143970700000000  0.4887047300000000  0.8825575000000000   0.4837631900000000  0.4353800700000000  0.6506574400000000   0.4837631900000000  0.5646199300000000  0.1506574400000000   0.4809806700000000  0.9545029300000000  0.1467463300000000   0.4809806700000000  0.0454970700000000  0.6467463300000000   0.2903320400000000  0.0113490400000000  0.8813991300000000   0.2903320400000000  0.9886509600000000  0.3813991300000000   0.7075673700000000  0.7511554499999999  0.5531260400000000   0.7075673700000000  0.2488445500000000  0.0531260400000000   0.4944162400000000  0.8197411300000000  0.8926196000000000   0.4944162400000000  0.1802588700000000  0.3926196000000000   0.8143970700000001  0.0112952700000000  0.3825575000000000   0.8143970700000001  0.9887047300000000  0.8825575000000000   0.7462485000000000  0.7557144300000000  0.1210298700000000   0.7462485000000000  0.2442855700000000  0.6210298700000000   0.2462485000000000  0.2557144300000000  0.1210298700000000   0.2462485000000000  0.7442855700000000  0.6210298700000000   0.6860468100000000  0.4820803100000000  0.6745149400000000   0.6860468100000000  0.5179196900000000  0.1745149400000000   0.1864889100000000  0.4889504200000000  0.1796814700000000   0.1864889100000000  0.5110495800000000  0.6796814700000000   0.1941108500000000  0.2618193300000000  0.9421792100000000   0.1941108500000000  0.7381806700000000  0.4421792100000000   0.8731374700000000  0.2560685600000000  0.9985770200000000   0.8731374700000000  0.7439314400000000  0.4985770200000000   0.9219163000000000  0.2412284500000000  0.6848615200000000   0.9219163000000000  0.7587715500000000  0.1848615200000000   0.1860468100000000  0.9820803100000000  0.6745149400000000   0.1860468100000000  0.0179196900000000  0.1745149400000000   0.6864889100000000  0.9889504200000000  0.1796814700000000   0.6864889100000000  0.0110495800000000  0.6796814700000000   0.6941108499999999  0.7618193300000000  0.9421792100000000   0.6941108499999999  0.2381806700000000  0.4421792100000000   0.3731374700000000  0.7560685600000000  0.9985770200000000   0.3731374700000000  0.2439314400000000  0.4985770200000000   0.4219163000000000  0.7412284499999999  0.6848615200000000   0.4219163000000000  0.2587715500000000  0.1848615200000000   0.9905945300000000  0.7327068500000000  0.8644499000000000   0.9905945300000000  0.2672931500000000  0.3644499000000000   0.4905945300000000  0.2327068500000000  0.8644499000000000   0.4905945300000000  0.7672931500000000  0.3644499000000000vasp-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     2     3     2 0.000 0.000 0.000