# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9f00b033-0bc2-40d8-b54f-1b268dfff91f/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 K5P2Au / P6_3/mmc (194) / materials id 14624](https://mdr.nims.go.jp/datasets/233bb5d9-4a21-4e0d-8dd4-fb551f2e8578)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  90</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  18</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </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 P K Au   1.0     5.6272010799999999    0.0000000000000000   -0.0000000000000000    -2.8136005399999999    4.8732990899999997   -0.0000000000000000     0.0000000000000000    0.0000000000000000   18.6135968299999988 P K Au   4  10   2Direct   0.3333333300000000  0.6666666700000000  0.1225066000000000   0.6666666700000000  0.3333333300000000  0.6225066000000000   0.6666666700000000  0.3333333300000000  0.8774934000000000   0.3333333300000000  0.6666666700000000  0.3774934000000000   0.0000000000000000  0.0000000000000000  0.8549559600000000   0.0000000000000000  0.0000000000000000  0.6450440399999999   0.3333333300000000  0.6666666700000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.3549559600000000   0.3333333300000000  0.6666666700000000  0.5486908500000001   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.4513091500000000   0.6666666700000000  0.3333333300000000  0.0486908500000000   0.3333333300000000  0.6666666700000000  0.9513091500000000   0.0000000000000000  0.0000000000000000  0.1450440400000000   0.6666666700000000  0.3333333300000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.2500000000000000vasp-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     4     4     1 0.000 0.000 0.000