# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d2aabe5f-9ae7-4f34-b83e-87970c98ad3b/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 Nd3SiCuSe7 / P6_3 (173) / materials id 641534](https://mdr.nims.go.jp/datasets/c9f85ba7-92cf-4599-958d-64a8be589431)

## 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>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_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 Nd Cu Si Se   1.0    10.4716431799999992   -0.0000000400000000    0.0000000000000000    -5.2358215499999998    9.0687090300000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.9738250300000004 Nd Cu Si Se   6   2   2  14Direct   0.6442113300000001  0.7723228000000000  0.2485090100000000   0.1281114700000000  0.3557886700000000  0.2485090100000000   0.2276772000000000  0.8718885300000000  0.2485090100000000   0.7723228000000000  0.1281114700000000  0.7485090100000000   0.3557886700000000  0.2276772000000000  0.7485090100000000   0.8718885300000000  0.6442113300000001  0.7485090100000000   0.0000000000000000  0.0000000000000000  0.7239130800000000   0.0000000000000000  0.0000000000000000  0.2239130800000000   0.3333333300000000  0.6666666700000000  0.8341956200000000   0.6666666700000000  0.3333333300000000  0.3341956200000000   0.3333333300000000  0.6666666700000000  0.4570199100000000   0.7434098200000000  0.8356090300000000  0.7347553000000000   0.1643909700000000  0.9078007900000000  0.7347553000000000   0.1031101100000000  0.5822655200000000  0.9838261400000000   0.5822655200000000  0.4791554100000000  0.4838261400000000   0.4177344800000000  0.5208445900000001  0.9838261400000000   0.6666666700000000  0.3333333300000000  0.9570199100000000   0.9078007900000000  0.7434098200000000  0.2347553000000000   0.0921992100000000  0.2565901800000000  0.7347553000000000   0.5208445900000001  0.1031101100000000  0.4838261400000000   0.2565901800000000  0.1643909700000000  0.2347553000000000   0.8968898900000000  0.4177344800000000  0.4838261400000000   0.4791554100000000  0.8968898900000000  0.9838261400000000   0.8356090300000000  0.0921992100000000  0.2347553000000000vasp-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