# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6c5dc301-9c84-4f44-94f2-9959e57c5e2f/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 CuAgS / Pnma (62) / materials id 5014](https://mdr.nims.go.jp/datasets/d83c33b5-d336-4410-a0b4-6b9fb028a4cc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     5     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  48</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  48</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </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 S Cu Ag   1.0     7.8188887400000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.9369187999999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.5090734399999999 S Cu Ag   4   4   4Direct   0.7811140000000000  0.2500000000000000  0.0397465600000000   0.2811140000000000  0.2500000000000000  0.4602534400000000   0.7188860000000000  0.7500000000000000  0.5397465600000000   0.2188860000000000  0.7500000000000000  0.9602534400000000   0.2401754200000000  0.7500000000000000  0.3093983100000000   0.7401754199999999  0.7500000000000000  0.1906016900000000   0.2598245800000000  0.2500000000000000  0.8093983100000000   0.7598245800000000  0.2500000000000000  0.6906016900000000   0.9831304100000000  0.2500000000000000  0.3334341200000000   0.4831304100000000  0.2500000000000000  0.1665658800000000   0.5168695900000000  0.7500000000000000  0.8334341199999999   0.0168695900000000  0.7500000000000000  0.6665658800000001vasp-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     5     3 0.000 0.000 0.000