# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/018f0874-4325-46bf-91e6-1a439ce91bdf/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 KPAuSe3 / C2/m (12) / materials id 862850](https://mdr.nims.go.jp/datasets/b1c9c54e-2b71-46fb-9ea9-164af46f3e15)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</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>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </c></rc>    <rc><c>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 331.552000     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 = 331.552000     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 K P Au Se   1.0    11.8911299400000008    0.0000000000000000   -0.0757833200000000     0.0000000000000000    7.2349933200000001    0.0000000000000000    -3.3208454999999999    0.0000000000000000    7.3576464000000001 K P Au Se   4   4   4  12Direct   0.6975200800000000  0.0000000000000000  0.7490596000000000   0.3024799200000000  0.0000000000000000  0.2509404000000000   0.1975200800000000  0.5000000000000000  0.7490596000000000   0.8024799200000000  0.5000000000000000  0.2509404000000000   0.0238530000000000  0.0000000000000000  0.6503180800000000   0.9761470000000000  0.0000000000000000  0.3496819200000000   0.5238530000000000  0.5000000000000000  0.6503180800000000   0.4761470000000000  0.5000000000000000  0.3496819200000000   0.5000000000000000  0.7660754400000001  0.0000000000000000   0.5000000000000000  0.2339245600000000  0.0000000000000000   0.0000000000000000  0.2660754400000000  0.0000000000000000   0.0000000000000000  0.7339245599999999  0.0000000000000000   0.2224241200000000  0.0000000000000000  0.8002905600000000   0.4211404400000000  0.7531015900000000  0.6725569700000000   0.4211404400000000  0.2468984100000000  0.6725569700000000   0.5788595599999999  0.7531015900000000  0.3274430300000000   0.5788595599999999  0.2468984100000000  0.3274430300000000   0.7775758800000000  0.0000000000000000  0.1997094400000000   0.7224241200000000  0.5000000000000000  0.8002905600000000   0.9211404400000001  0.2531015900000000  0.6725569700000000   0.9211404400000001  0.7468984100000000  0.6725569700000000   0.0788595600000000  0.2531015900000000  0.3274430300000000   0.0788595600000000  0.7468984100000000  0.3274430300000000   0.2775758800000000  0.5000000000000000  0.1997094400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 331.552000     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     3     3 0.000 0.000 0.000