# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/11a964bd-e467-4233-a3b9-bd16fc1fdf56/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 Ho3SiCuSe7 / P6_3 (173) / materials id 571468](https://mdr.nims.go.jp/datasets/b701339c-1776-4ae4-afeb-fad68d9e1cea)

## 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>Ho</c><c>    164.93000000</c><c>      9.00000000</c><c>  PAW_PBE Ho_3 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>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 Ho Cu Si Se   1.0    10.1496773699999991   -0.0000000500000000    0.0000000000000000    -5.0748386400000003    8.7898784600000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.8800539599999997 Ho Cu Si Se   6   2   2  14Direct   0.7761538299999999  0.6443036000000000  0.7732499200000000   0.6443036000000000  0.8681497800000000  0.2732499200000000   0.1318502200000000  0.7761538299999999  0.2732499200000000   0.8681497800000000  0.2238461700000000  0.7732499200000000   0.3556964000000000  0.1318502200000000  0.7732499200000000   0.2238461700000000  0.3556964000000000  0.2732499200000000   0.0000000000000000  0.0000000000000000  0.8132042400000000   0.0000000000000000  0.0000000000000000  0.3132042400000000   0.6666666700000000  0.3333333300000000  0.1852826400000000   0.3333333300000000  0.6666666700000000  0.6852826400000001   0.4219846700000000  0.9029561200000000  0.5279865900000000   0.4809714300000000  0.5780153299999999  0.5279865900000000   0.0970438800000000  0.5190285700000000  0.5279865900000000   0.9008372000000000  0.1638782000000000  0.2971605400000000   0.6666666700000000  0.3333333300000000  0.5685219200000000   0.9029561200000000  0.4809714300000000  0.0279865900000000   0.8361218000000000  0.7369589999999999  0.2971605400000000   0.5780153299999999  0.0970438800000000  0.0279865900000000   0.0991628000000000  0.8361218000000000  0.7971605400000000   0.5190285700000000  0.4219846700000000  0.0279865900000000   0.2630410000000000  0.0991628000000000  0.2971605400000000   0.3333333300000000  0.6666666700000000  0.0685219200000000   0.1638782000000000  0.2630410000000000  0.7971605400000000   0.7369589999999999  0.9008372000000000  0.7971605400000000vasp-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