# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f9a6b4c5-d77d-4edd-8b3b-81d2e6accfcb/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 Li10Si(PS6)2 / P4_2mc (105) / materials id 696129](https://mdr.nims.go.jp/datasets/74880e1e-33b3-4f4b-95db-c24c1aedf01a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  20</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   2</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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>  24</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 Si P S   1.0     8.6723620900000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.6723620900000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.3386408400000001 Li Si P S  20   2   4  24Direct   0.2331906500000000  0.2729324100000000  0.2918554500000000   0.7668093499999999  0.7270675900000000  0.2918554500000000   0.2729324100000000  0.7668093499999999  0.7918554500000000   0.7270675900000000  0.2331906500000000  0.7918554500000000   0.2331906500000000  0.7270675900000000  0.2918554500000000   0.7668093499999999  0.2729324100000000  0.2918554500000000   0.2729324100000000  0.2331906500000000  0.7918554500000000   0.7270675900000000  0.7668093499999999  0.7918554500000000   0.0000000000000000  0.0000000000000000  0.9443570000000000   0.0000000000000000  0.0000000000000000  0.4443570000000000   0.5000000000000000  0.5000000000000000  0.5458051800000000   0.5000000000000000  0.5000000000000000  0.0458051800000000   0.2569491700000000  0.7278744300000000  0.0331294000000000   0.7430508300000001  0.2721255700000000  0.0331294000000000   0.2721255700000000  0.2569491700000000  0.5331294000000000   0.7278744300000000  0.7430508300000001  0.5331294000000000   0.2721255700000000  0.7430508300000001  0.5331294000000000   0.7278744300000000  0.2569491700000000  0.5331294000000000   0.2569491700000000  0.2721255700000000  0.0331294000000000   0.7430508300000001  0.7278744300000000  0.0331294000000000   0.5000000000000000  0.5000000000000000  0.7973433800000000   0.5000000000000000  0.5000000000000000  0.2973433800000000   0.0000000000000000  0.0000000000000000  0.6914325900000000   0.0000000000000000  0.0000000000000000  0.1914325900000000   0.0000000000000000  0.5000000000000000  0.5064673500000000   0.5000000000000000  0.0000000000000000  0.0064673500000000   0.0000000000000000  0.6960269000000000  0.4121503800000000   0.0000000000000000  0.3039731000000000  0.4121503800000000   0.3039731000000000  0.0000000000000000  0.9121503800000000   0.6960269000000000  0.0000000000000000  0.9121503800000000   0.5000000000000000  0.1917308900000000  0.1013600300000000   0.5000000000000000  0.8082691100000000  0.1013600300000000   0.1917308900000000  0.5000000000000000  0.6013600299999999   0.8082691100000000  0.5000000000000000  0.6013600299999999   0.0000000000000000  0.8016477600000000  0.0992528100000000   0.0000000000000000  0.1983522400000000  0.0992528100000000   0.1983522400000000  0.0000000000000000  0.5992528100000001   0.8016477600000000  0.0000000000000000  0.5992528100000001   0.5000000000000000  0.2969951500000000  0.3973351900000000   0.5000000000000000  0.7030048500000000  0.3973351900000000   0.2969951500000000  0.5000000000000000  0.8973351899999999   0.7030048500000000  0.5000000000000000  0.8973351899999999   0.0000000000000000  0.1948053300000000  0.7837589100000000   0.0000000000000000  0.8051946700000000  0.7837589100000000   0.8051946700000000  0.0000000000000000  0.2837589100000000   0.1948053300000000  0.0000000000000000  0.2837589100000000   0.5000000000000000  0.7009617400000000  0.6970721900000000   0.5000000000000000  0.2990382600000000  0.6970721900000000   0.7009617400000000  0.5000000000000000  0.1970721900000000   0.2990382600000000  0.5000000000000000  0.1970721900000000vasp-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