# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f19cb230-5767-4158-a6e2-391cd358c2dc/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 Li10Ge(PS6)2 / P4_2mc (105) / materials id 696128](https://mdr.nims.go.jp/datasets/19f792f4-297a-4282-9561-81cc8fe5bbaf)

## 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>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </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 Ge P S   1.0     8.6859770199999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.6859770199999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.4025105700000005 Li Ge P S  20   2   4  24Direct   0.2292691900000000  0.2730748400000000  0.2915973500000000   0.7707308100000000  0.7269251600000000  0.2915973500000000   0.2730748400000000  0.7707308100000000  0.7915973500000000   0.7269251600000000  0.2292691900000000  0.7915973500000000   0.2292691900000000  0.7269251600000000  0.2915973500000000   0.7707308100000000  0.2730748400000000  0.2915973500000000   0.2730748400000000  0.2292691900000000  0.7915973500000000   0.7269251600000000  0.7707308100000000  0.7915973500000000   0.0000000000000000  0.0000000000000000  0.9442263500000000   0.0000000000000000  0.0000000000000000  0.4442263500000000   0.5000000000000000  0.5000000000000000  0.5447818000000000   0.5000000000000000  0.5000000000000000  0.0447818000000000   0.2565207500000000  0.7260384799999999  0.0347241700000000   0.7434792500000000  0.2739615200000000  0.0347241700000000   0.2739615200000000  0.2565207500000000  0.5347241700000001   0.7260384799999999  0.7434792500000000  0.5347241700000001   0.2739615200000000  0.7434792500000000  0.5347241700000001   0.7260384799999999  0.2565207500000000  0.5347241700000001   0.2565207500000000  0.2739615200000000  0.0347241700000000   0.7434792500000000  0.7260384799999999  0.0347241700000000   0.5000000000000000  0.5000000000000000  0.7965953200000000   0.5000000000000000  0.5000000000000000  0.2965953200000000   0.0000000000000000  0.0000000000000000  0.6912180200000000   0.0000000000000000  0.0000000000000000  0.1912180200000000   0.0000000000000000  0.5000000000000000  0.5064950400000000   0.5000000000000000  0.0000000000000000  0.0064950400000000   0.0000000000000000  0.6959419499999999  0.4128947500000000   0.0000000000000000  0.3040580500000000  0.4128947500000000   0.3040580500000000  0.0000000000000000  0.9128947500000000   0.6959419499999999  0.0000000000000000  0.9128947500000000   0.5000000000000000  0.1917345900000000  0.1007765500000000   0.5000000000000000  0.8082654100000000  0.1007765500000000   0.1917345900000000  0.5000000000000000  0.6007765500000000   0.8082654100000000  0.5000000000000000  0.6007765500000000   0.0000000000000000  0.8023307200000001  0.0991683200000000   0.0000000000000000  0.1976692800000000  0.0991683200000000   0.1976692800000000  0.0000000000000000  0.5991683200000000   0.8023307200000001  0.0000000000000000  0.5991683200000000   0.5000000000000000  0.2896508900000000  0.3999352600000000   0.5000000000000000  0.7103491100000000  0.3999352600000000   0.2896508900000000  0.5000000000000000  0.8999352600000000   0.7103491100000000  0.5000000000000000  0.8999352600000000   0.0000000000000000  0.1942465700000000  0.7833277400000001   0.0000000000000000  0.8057534300000000  0.7833277400000001   0.8057534300000000  0.0000000000000000  0.2833277400000000   0.1942465700000000  0.0000000000000000  0.2833277400000000   0.5000000000000000  0.7090182700000001  0.6931976399999999   0.5000000000000000  0.2909817300000000  0.6931976399999999   0.7090182700000001  0.5000000000000000  0.1931976400000000   0.2909817300000000  0.5000000000000000  0.1931976400000000vasp-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