# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2fad2a60-112a-489f-bd77-0c23ff7a753b/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 KPrSiSe4 / P2_1 (4) / materials id 13538](https://mdr.nims.go.jp/datasets/a4fafdd3-c478-484d-b4d4-c993ea32aaaa)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  16</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 318.948500     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 = 318.948500     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 Si K Se Pr   1.0     6.7077134999999997    0.0000000000000000   -0.0463002300000000     0.0000000000000000    6.9418715300000002    0.0000000000000000    -2.7661921100000000    0.0000000000000000    8.5979949500000004 Si K Se Pr   2   2   8   2Direct   0.2861168700000000  0.2267632300000000  0.6822456100000001   0.7138831299999999  0.7267632300000000  0.3177543900000000   0.2383072500000000  0.7048439500000000  0.9351762299999999   0.7616927500000000  0.2048439500000000  0.0648237700000000   0.4679675200000000  0.9663275300000000  0.2670224900000000   0.9106112400000000  0.7275501500000000  0.1569658700000000   0.0893887600000000  0.2275501500000000  0.8430341299999999   0.5116562499999999  0.4556548400000000  0.2818655400000000   0.4883437500000000  0.9556548400000000  0.7181344599999999   0.9096423000000000  0.7747803100000000  0.5713380200000000   0.0903577000000000  0.2747803100000000  0.4286619800000000   0.5320324800000000  0.4663275300000000  0.7329775100000000   0.2721855800000000  0.6960900200000000  0.4499449800000000   0.7278144200000001  0.1960900200000000  0.5500550200000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 318.948500     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     2 0.000 0.000 0.000