# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7a925d3f-0823-4638-a0fa-0368996a2616/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 Dy5AgS8 / I-4 (82) / materials id 35512](https://mdr.nims.go.jp/datasets/59e07f92-0d43-44a9-9051-757eff63e77c)

## 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>Dy</c><c>    162.50000000</c><c>      9.00000000</c><c>  PAW_PBE Dy_3 06Sep2000                </c></rc>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 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 Dy S   1.0     8.1608171299999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.1608171299999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.2344519999999992 Ag Dy S   2  10  16Direct   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2485772300000000  0.3684557700000000  0.6326354700000000   0.1315442300000000  0.7485772300000000  0.8673645300000000   0.7514227700000000  0.6315442300000000  0.6326354700000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.8684557700000000  0.2514227700000000  0.8673645300000000   0.7485772300000000  0.8684557700000000  0.1326354700000000   0.6315442300000000  0.2485772300000000  0.3673645300000000   0.2514227700000000  0.1315442300000000  0.1326354700000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.3684557700000000  0.7514227700000000  0.3673645300000000   0.9304948600000000  0.3214737300000000  0.5474994500000000   0.9236046900000000  0.1831579500000000  0.1838934000000000   0.6831579500000000  0.5763953100000000  0.3161066000000000   0.8168420500000000  0.9236046900000000  0.8161066000000000   0.5695051400000000  0.1785262700000000  0.0474994500000000   0.8214737300000000  0.5695051400000000  0.9525005500000000   0.1785262700000000  0.4304948600000000  0.9525005500000000   0.5763953100000000  0.3168420500000000  0.6838934000000000   0.4304948600000000  0.8214737300000000  0.0474994500000000   0.4236046900000000  0.6831579500000000  0.6838934000000000   0.1831579500000000  0.0763953100000000  0.8161066000000000   0.3168420500000000  0.4236046900000000  0.3161066000000000   0.0695051400000000  0.6785262700000000  0.5474994500000000   0.3214737300000000  0.0695051400000000  0.4525005500000000   0.6785262700000000  0.9304948600000000  0.4525005500000000   0.0763953100000000  0.8168420500000000  0.1838934000000000vasp-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