# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c1d7665f-363e-40ac-afdf-a532c03f039a/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 / F-43m (216) / materials id 985582](https://mdr.nims.go.jp/datasets/e48f6276-53a6-42f4-810c-749d6bae89a6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   4</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  20</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>   4</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    10.1990376200000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.1990376200000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.1990376200000004 Li P S I  24   4  20   4Direct   0.2500000000000000  0.2500000000000000  0.5236547499999999   0.2500000000000000  0.2500000000000000  0.9763452500000001   0.4763452500000000  0.2500000000000000  0.7500000000000000   0.0236547500000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.4763452500000000  0.7500000000000000   0.2500000000000000  0.0236547500000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.0236547500000000   0.2500000000000000  0.7500000000000000  0.4763452500000000   0.4763452500000000  0.7500000000000000  0.2500000000000000   0.0236547500000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.9763452500000001  0.2500000000000000   0.2500000000000000  0.5236547499999999  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.0236547500000000   0.7500000000000000  0.2500000000000000  0.4763452500000000   0.9763452500000001  0.2500000000000000  0.2500000000000000   0.5236547499999999  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.4763452500000000  0.2500000000000000   0.7500000000000000  0.0236547500000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.5236547499999999   0.7500000000000000  0.7500000000000000  0.9763452500000001   0.9763452500000001  0.7500000000000000  0.7500000000000000   0.5236547499999999  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.9763452500000001  0.7500000000000000   0.7500000000000000  0.5236547499999999  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.8841039900000001  0.3841039900000000  0.8841039900000001   0.3841039900000000  0.1158960100000000  0.1158960100000000   0.6158960099999999  0.1158960100000000  0.8841039900000001   0.1158960100000000  0.3841039900000000  0.1158960100000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.8841039900000001  0.8841039900000001  0.3841039900000000   0.3841039900000000  0.6158960099999999  0.6158960099999999   0.6158960099999999  0.6158960099999999  0.3841039900000000   0.1158960100000000  0.8841039900000001  0.6158960099999999   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.3841039900000000  0.3841039900000000  0.3841039900000000   0.8841039900000001  0.1158960100000000  0.6158960099999999   0.1158960100000000  0.1158960100000000  0.3841039900000000   0.6158960099999999  0.3841039900000000  0.6158960099999999   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.3841039900000000  0.8841039900000001  0.8841039900000001   0.8841039900000001  0.6158960099999999  0.1158960100000000   0.1158960100000000  0.6158960099999999  0.8841039900000001   0.6158960099999999  0.8841039900000001  0.1158960100000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-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     2     2 0.000 0.000 0.000