# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b13c8813-e8d7-45bf-8cc5-86cc9492d2ea/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 Pr3CuSnSe7 / P6_3 (173) / materials id 17243](https://mdr.nims.go.jp/datasets/3d431112-21f1-49d8-837c-df7c06bc2f71)

## 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>   4</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  28</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>   4</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  12</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 = 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 Cu Se Sn Pr   1.0    10.5664865500000005   -0.0000000500000000    0.0000000000000000    -5.2832432400000000    9.1508458000000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.1796658700000000 Cu Se Sn Pr   2  14   2   6Direct   0.0000000000000000  0.0000000000000000  0.4975380600000000   0.0000000000000000  0.0000000000000000  0.9975380600000000   0.9172704899999999  0.4885625200000000  0.2167297200000000   0.4287079700000000  0.9172704899999999  0.7167297200000000   0.4885625200000000  0.5712920300000000  0.7167297200000000   0.5114374800000000  0.4287079700000000  0.2167297200000000   0.6666666700000000  0.3333333300000000  0.7927960500000000   0.3333333300000000  0.6666666700000000  0.2927960500000000   0.5712920300000000  0.0827295100000000  0.2167297200000000   0.0827295100000000  0.5114374800000000  0.7167297200000000   0.1578837600000000  0.2565251100000000  0.9875681600000000   0.9013586500000000  0.1578837600000000  0.4875681600000000   0.2565251100000000  0.0986413500000000  0.4875681600000000   0.7434748900000000  0.9013586500000000  0.9875681600000000   0.0986413500000000  0.8421162400000000  0.9875681600000000   0.8421162400000000  0.7434748900000000  0.4875681600000000   0.3333333300000000  0.6666666700000000  0.8896885800000001   0.6666666700000000  0.3333333300000000  0.3896885800000000   0.7795306700000000  0.6449539799999999  0.9680278900000000   0.1345766900000000  0.7795306700000000  0.4680278900000000   0.6449539799999999  0.8654233099999999  0.4680278900000000   0.3550460200000000  0.1345766900000000  0.9680278900000000   0.8654233099999999  0.2204693300000000  0.9680278900000000   0.2204693300000000  0.3550460200000000  0.4680278900000000vasp-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