# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0310adb6-49ea-46f0-bcfc-c0dd3e766460/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 KPt2Se3 / R-3m (166) / materials id 14796](https://mdr.nims.go.jp/datasets/f7d60b9c-bb13-4cee-aaef-17165b1398af)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  72</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 = 299.367900     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 Se Pt   1.0     7.4213232700000002    0.0000000000000000    0.0000000000000000    -3.7106616300000002    6.4270544799999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.1825521899999991 K Se Pt   6  18  12Direct   0.6666666700000000  0.3333333300000000  0.1332398800000000   0.0000000000000000  0.0000000000000000  0.2000934500000000   0.3333333300000000  0.6666666700000000  0.4665732100000000   0.6666666700000000  0.3333333300000000  0.5334267900000000   0.0000000000000000  0.0000000000000000  0.7999065500000000   0.3333333300000000  0.6666666700000000  0.8667601200000000   0.1709784000000000  0.3419567900000000  0.0636833400000000   0.0086234500000000  0.5043117300000000  0.2696499900000000   0.6580432100000000  0.8290216000000000  0.0636833400000000   0.1709784000000000  0.8290216000000000  0.0636833400000000   0.4956882700000000  0.9913765500000000  0.2696499900000000   0.4956882700000000  0.5043117300000000  0.2696499900000000   0.8376450700000000  0.6752901200000000  0.3970166700000000   0.6752901200000000  0.8376450700000000  0.6029833300000000   0.3247098800000000  0.1623549300000000  0.3970166700000000   0.8376450700000000  0.1623549300000000  0.3970166700000000   0.1623549300000000  0.3247098800000000  0.6029833300000000   0.1623549300000000  0.8376450700000000  0.6029833300000000   0.5043117300000000  0.0086234500000000  0.7303500100000000   0.3419567900000000  0.1709784000000000  0.9363166600000000   0.9913765500000000  0.4956882700000000  0.7303500100000000   0.5043117300000000  0.4956882700000000  0.7303500100000000   0.8290216000000000  0.6580432100000000  0.9363166600000000   0.8290216000000000  0.1709784000000000  0.9363166600000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.8333333300000000  0.3333333300000000   0.1666666700000000  0.8333333300000000  0.3333333300000000   0.1666666700000000  0.3333333300000000  0.3333333300000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.1666666700000000  0.6666666700000000   0.8333333300000000  0.1666666700000000  0.6666666700000000   0.8333333300000000  0.6666666700000000  0.6666666700000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 299.367900     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     1 0.000 0.000 0.000