# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/87dd250c-faa8-481a-ac3c-aea1648699c8/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 La3CuSnSe7 / P6_3 (173) / materials id 567753](https://mdr.nims.go.jp/datasets/ba9f8fc0-5d97-4c84-80c1-c2784048c0d4)

## 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>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </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>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 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>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 La Cu Sn Se   1.0    10.6487671000000006   -0.0000000300000000    0.0000000000000000    -5.3243835300000004    9.2221028300000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.2029146400000004 La Cu Sn Se   6   2   2  14Direct   0.2205324500000000  0.3552136200000000  0.9659685300000000   0.8653188199999999  0.2205324500000000  0.4659685300000000   0.7794675500000000  0.6447863800000000  0.4659685300000000   0.6447863800000000  0.8653188199999999  0.9659685300000000   0.3552136200000000  0.1346811800000000  0.4659685300000000   0.1346811800000000  0.7794675500000000  0.9659685300000000   0.0000000000000000  0.0000000000000000  0.4929255300000000   0.0000000000000000  0.0000000000000000  0.9929255299999999   0.3333333300000000  0.6666666700000000  0.3854196500000000   0.6666666700000000  0.3333333300000000  0.8854196500000000   0.0973916700000000  0.8432450499999999  0.4825756500000000   0.9026083300000000  0.1567549500000000  0.9825756500000000   0.0832901000000000  0.5124269500000000  0.2168962600000000   0.2541466200000000  0.0973916700000000  0.9825756500000000   0.6666666700000000  0.3333333300000000  0.2874335300000000   0.4291368500000000  0.9167099000000000  0.2168962600000000   0.5708631500000000  0.0832901000000000  0.7168962600000000   0.8432450499999999  0.7458533800000000  0.9825756500000000   0.9167099000000000  0.4875730500000000  0.7168962600000000   0.4875730500000000  0.5708631500000000  0.2168962600000000   0.5124269500000000  0.4291368500000000  0.7168962600000000   0.7458533800000000  0.9026083300000000  0.4825756500000000   0.3333333300000000  0.6666666700000000  0.7874335299999999   0.1567549500000000  0.2541466200000000  0.4825756500000000vasp-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