# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ad9ffd22-acd5-487d-a7cf-665588b830f2/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 Nd5AgSe8 / I-4 (82) / materials id 36592](https://mdr.nims.go.jp/datasets/f2855ca9-d726-4d8b-9899-bcb4f7cbefdf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  40</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 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>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 387.224500     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 = 387.224500     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 Ag Nd Se   1.0     8.7309287399999995    0.0000000100000000    0.0000000000000000    -0.0000000100000000    8.7309287399999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.8741524199999997 Ag Nd Se   2  10  16Direct   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.1282243600000000  0.2514613100000000  0.3686023300000000   0.2514613100000000  0.8717756400000000  0.6313976700000000   0.8717756400000000  0.7485386900000000  0.3686023300000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.2485386900000000  0.6282243599999999  0.1313976700000000   0.6282243599999999  0.7514613100000000  0.8686023300000000   0.7514613100000000  0.3717756400000000  0.1313976700000000   0.3717756400000000  0.2485386900000000  0.8686023300000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.7485386900000000  0.1282243600000000  0.6313976700000000   0.9292369700000001  0.6811488800000001  0.0429472100000000   0.1788727900000000  0.9214624500000000  0.3116508400000000   0.0785375500000000  0.1788727900000000  0.6883491600000000   0.1811488800000000  0.5707630299999999  0.4570527900000000   0.3211272100000000  0.5785375500000001  0.8116508400000000   0.9214624500000000  0.8211272100000000  0.6883491600000000   0.8188511199999999  0.4292369700000000  0.4570527900000000   0.5707630299999999  0.8188511199999999  0.5429472100000000   0.4292369700000000  0.1811488800000000  0.5429472100000000   0.6788727900000000  0.4214624500000000  0.8116508400000000   0.5785375500000001  0.6788727900000000  0.1883491600000000   0.6811488800000001  0.0707630300000000  0.9570527900000000   0.8211272100000000  0.0785375500000000  0.3116508400000000   0.4214624500000000  0.3211272100000000  0.1883491600000000   0.3188511200000000  0.9292369700000001  0.9570527900000000   0.0707630300000000  0.3188511200000000  0.0429472100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     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     2 0.000 0.000 0.000