# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7f9f1ce8-98ab-4e6a-b630-93aad6591f96/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 K4GeS4 / P-43n (218) / materials id 556627](https://mdr.nims.go.jp/datasets/f5d61822-4cec-4e3d-a76a-eceafea91506)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  32</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 = 403.382200     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 K Ge S   1.0    12.7528061400000006    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.7528061400000006    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.7528061400000006 K Ge S  32   8  32Direct   0.8656183100000000  0.6507153200000000  0.9135809800000000   0.6507153200000000  0.0864190200000000  0.1343816900000000   0.4135809800000000  0.8492846800000000  0.6343816900000000   0.1517870100000000  0.1517870100000000  0.1517870100000000   0.6517870100000001  0.3482129900000000  0.3482129900000000   0.1343816900000000  0.3492846800000000  0.9135809800000000   0.3656183100000000  0.5864190200000000  0.8492846800000000   0.9135809800000000  0.8656183100000000  0.6507153200000000   0.3492846800000000  0.0864190200000000  0.8656183100000000   0.1507153200000000  0.6343816900000000  0.5864190200000000   0.3482129900000000  0.6517870100000001  0.3482129900000000   0.3492846800000000  0.9135809800000000  0.1343816900000000   0.1517870100000000  0.8482129899999999  0.8482129899999999   0.1507153200000000  0.3656183100000000  0.4135809800000000   0.6343816900000000  0.5864190200000000  0.1507153200000000   0.6507153200000000  0.9135809800000000  0.8656183100000000   0.6517870100000001  0.6517870100000001  0.6517870100000001   0.8482129899999999  0.8482129899999999  0.1517870100000000   0.1343816900000000  0.6507153200000000  0.0864190200000000   0.8492846800000000  0.3656183100000000  0.5864190200000000   0.8492846800000000  0.6343816900000000  0.4135809800000000   0.5864190200000000  0.8492846800000000  0.3656183100000000   0.9135809800000000  0.1343816900000000  0.3492846800000000   0.8656183100000000  0.3492846800000000  0.0864190200000000   0.6343816900000000  0.4135809800000000  0.8492846800000000   0.3656183100000000  0.4135809800000000  0.1507153200000000   0.8482129899999999  0.1517870100000000  0.8482129899999999   0.4135809800000000  0.1507153200000000  0.3656183100000000   0.0864190200000000  0.8656183100000000  0.3492846800000000   0.5864190200000000  0.1507153200000000  0.6343816900000000   0.0864190200000000  0.1343816900000000  0.6507153200000000   0.3482129900000000  0.3482129900000000  0.6517870100000001   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3452161900000000  0.0962485900000000  0.6104641500000000   0.3993972200000000  0.6006027800000000  0.6006027800000000   0.8895358500000000  0.5962485900000001  0.1547838100000000   0.1547838100000000  0.8895358500000000  0.5962485900000001   0.3993972200000000  0.3993972200000000  0.3993972200000000   0.1006027800000000  0.8993972200000000  0.1006027800000000   0.8452161900000000  0.1104641500000000  0.5962485900000001   0.6104641500000000  0.6547838100000001  0.9037514100000000   0.5962485900000001  0.1547838100000000  0.8895358500000000   0.8452161900000000  0.8895358500000000  0.4037514100000000   0.3895358500000000  0.3452161900000000  0.9037514100000000   0.6104641500000000  0.3452161900000000  0.0962485900000000   0.0962485900000000  0.3895358500000000  0.6547838100000001   0.1104641500000000  0.4037514100000000  0.1547838100000000   0.6547838100000001  0.9037514100000000  0.6104641500000000   0.4037514100000000  0.8452161900000000  0.8895358500000000   0.1104641500000000  0.5962485900000001  0.8452161900000000   0.9037514100000000  0.6104641500000000  0.6547838100000001   0.8993972200000000  0.8993972200000000  0.8993972200000000   0.0962485900000000  0.6104641500000000  0.3452161900000000   0.3895358500000000  0.6547838100000001  0.0962485900000000   0.8993972200000000  0.1006027800000000  0.1006027800000000   0.1547838100000000  0.1104641500000000  0.4037514100000000   0.6006027800000000  0.3993972200000000  0.6006027800000000   0.4037514100000000  0.1547838100000000  0.1104641500000000   0.6006027800000000  0.6006027800000000  0.3993972200000000   0.3452161900000000  0.9037514100000000  0.3895358500000000   0.8895358500000000  0.4037514100000000  0.8452161900000000   0.5962485900000001  0.8452161900000000  0.1104641500000000   0.9037514100000000  0.3895358500000000  0.3452161900000000   0.6547838100000001  0.0962485900000000  0.3895358500000000   0.1006027800000000  0.1006027800000000  0.8993972200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     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