# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3e7e3012-c8b6-4259-a5c0-b0047f51390c/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 P2Pd3S8 / P-3m1 (164) / materials id 3006](https://mdr.nims.go.jp/datasets/06a4b476-247e-4c3c-a6fa-f3f755ee2b04)

## 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>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  24</c><c>Pd</c><c>    106.42000000</c><c>     16.00000000</c><c>  PAW_PBE Pd_pv 28Jan2005               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 = 336.295700     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 S Pd   1.0     6.8560047600000003    0.0000000000000000    0.0000000000000000    -3.4280023800000001    5.9374742999999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.2262602100000004 P S Pd   2   8   3Direct   0.6666666700000000  0.3333333300000000  0.3338665700000000   0.3333333300000000  0.6666666700000000  0.6661334300000000   0.1795072300000000  0.3590144800000000  0.8157996500000000   0.3333333300000000  0.6666666700000000  0.4011518900000000   0.6666666700000000  0.3333333300000000  0.5988481100000000   0.8204927700000000  0.6409855200000000  0.1842003500000000   0.8204927700000000  0.1795072300000000  0.1842003500000000   0.3590144800000000  0.1795072300000000  0.1842003500000000   0.6409855200000000  0.8204927700000000  0.8157996500000000   0.1795072300000000  0.8204927700000000  0.8157996500000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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