# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/64a5702a-4ff8-4b12-8626-ee45a26b8986/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 GePtSe / Pca2_1 (29) / materials id 20817](https://mdr.nims.go.jp/datasets/6606e5f9-aa93-453b-a4ca-a6f51fd4ab0e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</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>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  48</c><c>Pt</c><c>    195.08000000</c><c>     10.00000000</c><c>  PAW_PBE Pt 04Feb2005                  </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ge Se Pt   1.0     6.0171390599999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.0563378300000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.9937910600000004 Ge Se Pt   4   4   4Direct   0.8800389500000000  0.8755161000000000  0.8800963700000000   0.3800389500000000  0.1244839000000000  0.8800963700000000   0.6199610500000000  0.8755161000000000  0.3800963700000000   0.1199610500000000  0.1244839000000000  0.3800963700000000   0.6166943600000000  0.3633472600000000  0.1152981800000000   0.1166943600000000  0.6366527399999999  0.1152981800000000   0.8833056400000000  0.3633472600000000  0.6152981799999999   0.3833056400000000  0.6366527399999999  0.6152981799999999   0.5074375900000000  0.7573710100000000  0.0027054600000000   0.4925624100000000  0.2426289900000000  0.5027054600000000   0.9925624100000000  0.7573710100000000  0.5027054600000000   0.0074375900000000  0.2426289900000000  0.0027054600000000vasp-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     3     3     3 0.000 0.000 0.000