# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/00d4b8d8-9f5a-4e17-aeae-8b240372c331/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 Li5SbS3I2 / Pnnm (58) / materials id 559814](https://mdr.nims.go.jp/datasets/b33859c9-0ac0-4679-9830-9c6426923522)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</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>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  24</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</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 Sb S I   1.0    10.2784793200000006    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.3536627400000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.4569169400000002 Li Sb S I  20   4  12   8Direct   0.0618629400000000  0.0980448300000000  0.2319657100000000   0.5618629399999999  0.4019551700000000  0.2680342900000000   0.3151687700000000  0.9609586100000000  0.5000000000000000   0.5618629399999999  0.4019551700000000  0.7319657100000000   0.3015467600000000  0.2522050100000000  0.2465287700000000   0.9381370600000000  0.9019551700000000  0.7680342900000000   0.6848312300000000  0.0390413900000000  0.5000000000000000   0.3015467600000000  0.2522050100000000  0.7534712299999999   0.6984532400000000  0.7477949900000000  0.7534712299999999   0.4381370600000000  0.5980448300000001  0.2680342900000000   0.0618629400000000  0.0980448300000000  0.7680342900000000   0.1984532400000000  0.7522050100000000  0.2534712300000000   0.8015467600000000  0.2477949900000000  0.2534712300000000   0.6984532400000000  0.7477949900000000  0.2465287700000000   0.1848312300000000  0.4609586100000000  0.0000000000000000   0.9381370600000000  0.9019551700000000  0.2319657100000000   0.8015467600000000  0.2477949900000000  0.7465287700000001   0.1984532400000000  0.7522050100000000  0.7465287700000001   0.8151687700000000  0.5390413900000000  0.0000000000000000   0.4381370600000000  0.5980448300000001  0.7319657100000000   0.3039450600000000  0.9940542200000000  0.0000000000000000   0.8039450600000000  0.5059457800000000  0.5000000000000000   0.1960549400000000  0.4940542200000000  0.5000000000000000   0.6960549400000000  0.0059457800000000  0.0000000000000000   0.7991205600000000  0.8387660800000000  0.0000000000000000   0.6717532500000001  0.5669482200000000  0.7512136000000000   0.1717532500000000  0.9330517800000000  0.2512136000000000   0.1717532500000000  0.9330517800000000  0.7487864000000000   0.7008794400000000  0.3387660800000000  0.5000000000000000   0.3282467500000000  0.4330517800000000  0.7512136000000000   0.2991205600000000  0.6612339199999999  0.5000000000000000   0.8282467500000000  0.0669482200000000  0.7487864000000000   0.8282467500000000  0.0669482200000000  0.2512136000000000   0.6717532500000001  0.5669482200000000  0.2487864000000000   0.2008794400000000  0.1612339200000000  0.0000000000000000   0.3282467500000000  0.4330517800000000  0.2487864000000000   0.4288718800000000  0.7416644400000000  0.0000000000000000   0.9434276100000000  0.3571268300000000  0.0000000000000000   0.0565723900000000  0.6428731700000000  0.0000000000000000   0.0711281200000000  0.2416644400000000  0.5000000000000000   0.9288718800000000  0.7583355600000000  0.5000000000000000   0.5565723899999999  0.8571268300000000  0.5000000000000000   0.5711281200000000  0.2583355600000000  0.0000000000000000   0.4434276100000000  0.1428731700000000  0.5000000000000000vasp-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     1     3 0.000 0.000 0.000