# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9e530a55-d80c-46b0-82d0-1eec56a65d62/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 KCrP2S7 / C2 (5) / materials id 7147](https://mdr.nims.go.jp/datasets/01c2616a-d4f9-4e3f-b78a-e5280236a679)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 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>  56</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>   8</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</c><c>Cr</c><c>     51.99600000</c><c>     12.00000000</c><c>  PAW_PBE Cr_pv 02Aug2007               </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 P S K Cr   1.0     8.5353413299999996    0.0000000000000000   -0.1146387600000000     0.0000000000000000    9.3823717200000001    0.0000000000000000    -0.9184319600000000    0.0000000000000000    6.2358601299999998 P S K Cr   4  14   2   2Direct   0.8015812700000000  0.8464763600000000  0.9236053300000000   0.1984187300000000  0.8464763600000000  0.0763946700000000   0.3015812700000000  0.3464763600000000  0.9236053300000000   0.6984187300000000  0.3464763600000000  0.0763946700000000   0.5000000000000000  0.4897371400000000  0.0000000000000000   0.6322450700000000  0.1667554500000000  0.2198251900000000   0.6429578000000000  0.9618942500000000  0.7186011400000001   0.3570422000000000  0.9618942500000000  0.2813988600000000   0.3140587100000000  0.8343199299999999  0.8186960200000000   0.6859412899999999  0.8343199299999999  0.1813039800000000   0.3677549300000000  0.1667554500000000  0.7801748100000000   0.0000000000000000  0.9897371400000000  0.0000000000000000   0.1322450700000000  0.6667554500000000  0.2198251900000000   0.1429578000000000  0.4618942500000000  0.7186011400000001   0.8570422000000000  0.4618942500000000  0.2813988600000000   0.8140587100000000  0.3343199300000000  0.8186960200000000   0.1859412900000000  0.3343199300000000  0.1813039800000000   0.8677549300000000  0.6667554500000000  0.7801748100000000   0.5000000000000000  0.6129018800000000  0.5000000000000000   0.0000000000000000  0.1129018800000000  0.5000000000000000   0.5000000000000000  0.9940689900000000  0.0000000000000000   0.0000000000000000  0.4940689900000000  0.0000000000000000vasp-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     2     3 0.000 0.000 0.000