# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fcdbf889-2d00-4f0e-9939-898a05f8e482/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 Pr3SiCuSe7 / P6_3 (173) / materials id 568801](https://mdr.nims.go.jp/datasets/33a0046d-a532-4af1-925d-818040c0d3d7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>    <rc><c>   4</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>   4</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  28</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 479.242400     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 = 479.242400     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 Pr Cu Si Se   1.0    10.5370913200000000    0.0000000100000000    0.0000000000000000    -5.2685456700000000    9.1253887599999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.9982474500000000 Pr Cu Si Se   6   2   2  14Direct   0.8721207600000001  0.2280647900000000  0.7462846900000000   0.2280647900000000  0.3559440300000000  0.2462846900000000   0.7719352100000000  0.6440559699999999  0.7462846900000000   0.6440559699999999  0.8721207600000001  0.2462846900000000   0.1278792400000000  0.7719352100000000  0.2462846900000000   0.3559440300000000  0.1278792400000000  0.7462846900000000   0.0000000000000000  0.0000000000000000  0.7694243400000000   0.0000000000000000  0.0000000000000000  0.2694243400000000   0.6666666700000000  0.3333333300000000  0.1611036400000000   0.3333333300000000  0.6666666700000000  0.6611036400000000   0.2553892400000000  0.0913724600000000  0.2591226000000000   0.4171539200000000  0.8957034400000000  0.5130502600000000   0.8359832100000000  0.7446107600000000  0.2591226000000000   0.4785495100000000  0.5828460799999999  0.5130502600000000   0.1640167900000000  0.2553892400000000  0.7591226000000000   0.1042965600000000  0.5214504900000000  0.5130502600000000   0.7446107600000000  0.9086275400000000  0.7591226000000000   0.5828460799999999  0.1042965600000000  0.0130502600000000   0.3333333300000000  0.6666666700000000  0.0368542500000000   0.9086275400000000  0.1640167900000000  0.2591226000000000   0.6666666700000000  0.3333333300000000  0.5368542500000000   0.0913724600000000  0.8359832100000000  0.7591226000000000   0.5214504900000000  0.4171539200000000  0.0130502600000000   0.8957034400000000  0.4785495100000000  0.0130502600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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