# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1ac6c6e9-0240-49a8-87f9-b0d98aaf5622/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 PrCuSe2 / P2_1/c (14) / materials id 11792](https://mdr.nims.go.jp/datasets/6f67cf52-1078-4565-b1d1-897b11411489)

## Fulltext

# vasp-settings/KPOINTS-forceAutomatic mesh 0 Gamma      2     1     1  0.000 0.000 0.000 # vasp-settings/KPOINTS-nacAutomatic mesh 0 Gamma      3     3     3  0.000 0.000 0.000 # vasp-settings/PAW\_dataset.txt&#32;   \<rc\>\<c\>  32\</c\>\<c\>Cu\</c\>\<c\>     63.54600000\</c\>\<c\>     17.00000000\</c\>\<c\>  PAW\_PBE Cu\_pv 06Sep2000               \</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\>  32\</c\>\<c\>Pr\</c\>\<c\>    140.90700000\</c\>\<c\>     11.00000000\</c\>\<c\>  PAW\_PBE Pr\_3 07Sep2000                \</c\>\</rc\> # vasp-settings/INCAR-relax&#32;     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 = 4 # vasp-settings/INCAR-nac&#32;     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&#32;Cu Se Pr    1.0      6.6072881099999998    0.0000000000000000    0.0101197300000000      0.0000000000000000    7.4481291199999999    0.0000000000000000     -0.8062939000000000    0.0000000000000000    7.0810376100000001  Cu Se Pr    4   8   4 Direct    0.0602775100000000  0.1631666400000000  0.5463138800000000    0.9397224900000000  0.8368333600000000  0.4536861200000000    0.0602775100000000  0.3368333600000000  0.0463138800000000    0.9397224900000000  0.6631666400000000  0.9536861200000000    0.4118066700000000  0.2785676900000000  0.0011699300000000    0.4118066700000000  0.2214323100000000  0.5011699300000000    0.5881933300000000  0.7785676900000000  0.4988300700000000    0.5881933300000000  0.7214323100000000  0.9988300700000000    0.8961664400000000  0.3927403800000000  0.7229398499999999    0.1038335600000000  0.8927403800000000  0.7770601500000001    0.1038335600000000  0.6072596200000000  0.2770601500000000    0.8961664400000000  0.1072596200000000  0.2229398500000000    0.6913379800000000  0.4530833000000000  0.3007027100000000    0.3086620200000000  0.9530833000000000  0.1992972900000000    0.3086620200000000  0.5469166999999999  0.6992972900000001    0.6913379800000000  0.0469167000000000  0.8007027100000000# vasp-settings/INCAR-force&#32;     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 = 4 # vasp-settings/KPOINTS-relaxAutomatic mesh 0 Gamma      3     3     3  0.000 0.000 0.000