# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/414717c5-c2cb-47dd-ac0c-20cf99bb5ecf/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 CrPS4 / C2/m (12) / materials id 542096](https://mdr.nims.go.jp/datasets/c5f6deea-6704-4e1f-b105-29f4ad1bf247)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cr</c><c>     51.99600000</c><c>     12.00000000</c><c>  PAW_PBE Cr_pv 02Aug2007               </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>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 345.385300     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 Cr P S   1.0    11.5455092399999995    0.0000000000000000    0.5515690400000000     0.0000000000000000    6.3501036199999996    0.0000000000000000     0.0456617400000000    0.0000000000000000    5.6892681500000002 Cr P S   4   4  16Direct   0.0000000000000000  0.2059206900000000  0.5000000000000000   0.0000000000000000  0.7940793100000000  0.5000000000000000   0.5000000000000000  0.7059206900000000  0.5000000000000000   0.5000000000000000  0.2940793100000000  0.5000000000000000   0.7629065400000000  0.5000000000000000  0.5002675999999999   0.2370934600000000  0.5000000000000000  0.4997324000000000   0.2629065400000000  0.0000000000000000  0.5002675999999999   0.7370934600000000  0.0000000000000000  0.4997324000000000   0.1666265700000000  0.2416365600000000  0.2750635200000000   0.8333734300000000  0.2416365600000000  0.7249364800000000   0.8333734300000000  0.7583634400000000  0.7249364800000000   0.1666265700000000  0.7583634400000000  0.2750635200000000   0.5944167899999999  0.5000000000000000  0.7383428700000000   0.4055832100000000  0.5000000000000000  0.2616571300000000   0.0745295000000000  0.5000000000000000  0.7162082400000001   0.9254705000000000  0.5000000000000000  0.2837917600000000   0.6666265700000000  0.7416365600000000  0.2750635200000000   0.3333734300000000  0.7416365600000000  0.7249364800000000   0.3333734300000000  0.2583634400000000  0.7249364800000000   0.6666265700000000  0.2583634400000000  0.2750635200000000   0.0944167900000000  0.0000000000000000  0.7383428700000000   0.9055832100000000  0.0000000000000000  0.2616571300000000   0.5745295000000000  0.0000000000000000  0.7162082400000001   0.4254705000000000  0.0000000000000000  0.2837917600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 345.385300     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