# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ee6eb9ad-2cd6-4a7a-a40d-a3db3aa193a5/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 P10Au7I / P-62m (189) / materials id 27370](https://mdr.nims.go.jp/datasets/49e38688-81e3-42d9-8299-899a21f856e4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   8</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  56</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 I Au   1.0     6.1480915600000001    0.0000000000000000    0.0000000000000000    -3.0740457800000001    5.3244034700000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.2373750200000000 P I Au  10   1   7Direct   0.6666666700000000  0.3333333300000000  0.2951141600000000   0.3754845000000000  0.3754845000000000  0.2023670100000000   0.6245155000000000  0.0000000000000000  0.7976329900000000   0.0000000000000000  0.6245155000000000  0.7976329900000000   0.0000000000000000  0.6245155000000000  0.2023670100000000   0.6245155000000000  0.0000000000000000  0.2023670100000000   0.3754845000000000  0.3754845000000000  0.7976329900000000   0.3333333300000000  0.6666666700000000  0.7048858400000000   0.3333333300000000  0.6666666700000000  0.2951141600000000   0.6666666700000000  0.3333333300000000  0.7048858400000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7684756000000000   0.6666666700000000  0.3333333300000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2315244000000000   0.0000000000000000  0.5432714500000000  0.0000000000000000   0.5432714500000000  0.0000000000000000  0.0000000000000000   0.4567285500000000  0.4567285500000000  0.0000000000000000vasp-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     2 0.000 0.000 0.000