# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f1b4cf58-85d6-4c1b-822e-4f1f5d404dd4/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 K3GeTe3 / C2/c (15) / materials id 27331](https://mdr.nims.go.jp/datasets/b13a1241-c91b-4da0-8fd9-d2b7703a10fb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  48</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </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 Te   1.0    15.9677286400000007    0.0000000000000000   -0.0842457400000000     0.0000000000000000   13.5525172200000004    0.0000000000000000    -0.9924134500000000    0.0000000000000000    9.5222565600000006 K Ge Te  24   8  24Direct   0.7732333600000000  0.0181947500000000  0.2899681000000000   0.2267666400000000  0.0181947500000000  0.2100319000000000   0.2267666400000000  0.9818052500000000  0.7100318999999999   0.7732333600000000  0.9818052500000000  0.7899681000000001   0.4109760500000000  0.7964612200000000  0.3642701700000000   0.5890239500000001  0.7964612200000000  0.1357298300000000   0.5890239500000001  0.2035387800000000  0.6357298300000001   0.4109760500000000  0.2035387800000000  0.8642701699999999   0.5000000000000000  0.1001036200000000  0.2500000000000000   0.5000000000000000  0.8998963799999999  0.7500000000000000   0.5000000000000000  0.4046059800000000  0.2500000000000000   0.5000000000000000  0.5953940200000001  0.7500000000000000   0.2732333600000000  0.5181947499999999  0.2899681000000000   0.7267666400000000  0.5181947499999999  0.2100319000000000   0.7267666400000000  0.4818052500000000  0.7100318999999999   0.2732333600000000  0.4818052500000000  0.7899681000000001   0.9109760500000000  0.2964612200000000  0.3642701700000000   0.0890239500000000  0.2964612200000000  0.1357298300000000   0.0890239500000000  0.7035387799999999  0.6357298300000001   0.9109760500000000  0.7035387799999999  0.8642701699999999   0.0000000000000000  0.6001036200000001  0.2500000000000000   0.0000000000000000  0.3998963800000000  0.7500000000000000   0.0000000000000000  0.9046059800000000  0.2500000000000000   0.0000000000000000  0.0953940200000000  0.7500000000000000   0.6791505099999999  0.7556737099999999  0.5433739900000000   0.3208494900000000  0.7556737099999999  0.9566260100000000   0.3208494900000000  0.2443262900000000  0.4566260100000000   0.6791505099999999  0.2443262900000000  0.0433739900000000   0.1791505100000000  0.2556737100000000  0.5433739900000000   0.8208494900000000  0.2556737100000000  0.9566260100000000   0.8208494900000000  0.7443262900000001  0.4566260100000000   0.1791505100000000  0.7443262900000001  0.0433739900000000   0.6921557400000000  0.7380068799999999  0.8159613600000000   0.3078442600000000  0.7380068799999999  0.6840386400000000   0.3078442600000000  0.2619931200000000  0.1840386400000000   0.6921557400000000  0.2619931200000000  0.3159613600000000   0.6139268500000000  0.9265390099999999  0.4706381200000000   0.3860731500000000  0.9265390099999999  0.0293618800000000   0.3860731500000000  0.0734609900000000  0.5293618800000000   0.6139268500000000  0.0734609900000000  0.9706381200000000   0.5816734100000001  0.6195317600000000  0.4291425400000000   0.4183265900000000  0.6195317600000000  0.0708574600000000   0.4183265900000000  0.3804682400000000  0.5708574600000000   0.5816734100000001  0.3804682400000000  0.9291425400000000   0.1921557400000000  0.2380068800000000  0.8159613600000000   0.8078442600000000  0.2380068800000000  0.6840386400000000   0.8078442600000000  0.7619931200000000  0.1840386400000000   0.1921557400000000  0.7619931200000000  0.3159613600000000   0.1139268500000000  0.4265390100000000  0.4706381200000000   0.8860731500000000  0.4265390100000000  0.0293618800000000   0.8860731500000000  0.5734609900000001  0.5293618800000000   0.1139268500000000  0.5734609900000001  0.9706381200000000   0.0816734100000000  0.1195317600000000  0.4291425400000000   0.9183265899999999  0.1195317600000000  0.0708574600000000   0.9183265899999999  0.8804682400000000  0.5708574600000000   0.0816734100000000  0.8804682400000000  0.9291425400000000vasp-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     1     1     2 0.000 0.000 0.000