# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/161779b9-0247-43f8-bcde-702dd64e07f9/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 Pr3CuGeSe7 / P6_3 (173) / materials id 571347](https://mdr.nims.go.jp/datasets/cc0f8ae2-d1bd-41c4-976e-b6ea2fcf2182)

## 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>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </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 Ge Se   1.0    10.5450704999999996   -0.0000000200000000    0.0000000000000000    -5.2725352399999998    9.1322989400000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.0482224100000002 Pr Cu Ge Se   6   2   2  14Direct   0.7741634300000000  0.1296808400000000  0.7475560100000000   0.3555174100000000  0.2258365700000000  0.7475560100000000   0.8703191600000000  0.6444825900000000  0.7475560100000000   0.1296808400000000  0.3555174100000000  0.2475560100000000   0.6444825900000000  0.7741634300000000  0.2475560100000000   0.2258365700000000  0.8703191600000000  0.2475560100000000   0.0000000000000000  0.0000000000000000  0.2234277400000000   0.0000000000000000  0.0000000000000000  0.7234277400000000   0.3333333300000000  0.6666666700000000  0.8294758500000000   0.6666666700000000  0.3333333300000000  0.3294758500000000   0.2559909900000000  0.1624132900000000  0.2334432500000000   0.0935777200000000  0.2559909900000000  0.7334432500000000   0.4205774500000000  0.5177379100000000  0.9879312000000000   0.6666666700000000  0.3333333300000000  0.9441050300000000   0.1624132900000000  0.9064222800000000  0.7334432500000000   0.3333333300000000  0.6666666700000000  0.4441050300000000   0.0971604600000000  0.5794225500000000  0.9879312000000000   0.5177379100000000  0.0971604600000000  0.4879312000000000   0.9028395400000000  0.4205774500000000  0.4879312000000000   0.9064222800000000  0.7440090100000001  0.2334432500000000   0.4822620900000000  0.9028395400000000  0.9879312000000000   0.7440090100000001  0.8375867100000001  0.7334432500000000   0.8375867100000001  0.0935777200000000  0.2334432500000000   0.5794225500000000  0.4822620900000000  0.4879312000000000vasp-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