# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/94e28b6d-e07e-45db-b099-8f07ae8b8750/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 CuAg3S2 / I4_1/amd (141) / materials id 5725](https://mdr.nims.go.jp/datasets/79ffb761-b026-4550-8ffc-797709646dad)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>   8</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  24</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/POSCAR-unitcell S Cu Ag   1.0     8.2425633499999993    0.0000000000000000    0.0000000000000000    -0.0000000000000000    8.2425633499999993   -0.0000000000000000     0.0000000000000000   -0.0000000000000000   12.0303962700000007 S Cu Ag  16   8  24Direct   0.5000000000000000  0.2388118500000000  0.8373019400000000   0.5000000000000000  0.7611881500000000  0.8373019400000000   0.2611881500000000  0.0000000000000000  0.6626980600000000   0.7611881500000000  0.0000000000000000  0.0873019400000000   0.7388118500000000  0.5000000000000000  0.5873019400000000   0.2388118500000000  0.5000000000000000  0.1626980600000000   0.5000000000000000  0.7388118500000000  0.4126980600000000   0.5000000000000000  0.2611881500000000  0.4126980600000000   0.0000000000000000  0.7388118500000000  0.3373019400000000   0.0000000000000000  0.2611881500000000  0.3373019400000000   0.7611881500000000  0.5000000000000000  0.1626980600000000   0.2611881500000000  0.5000000000000000  0.5873019400000000   0.2388118500000000  0.0000000000000000  0.0873019400000000   0.7388118500000000  0.0000000000000000  0.6626980600000000   0.0000000000000000  0.2388118500000000  0.9126980600000000   0.0000000000000000  0.7611881500000000  0.9126980600000000   0.0000000000000000  0.0000000000000000  0.6502586299999999   0.5000000000000000  0.0000000000000000  0.4002586300000000   0.0000000000000000  0.5000000000000000  0.5997413700000001   0.5000000000000000  0.5000000000000000  0.8497413700000001   0.5000000000000000  0.5000000000000000  0.1502586300000000   0.0000000000000000  0.5000000000000000  0.9002586299999999   0.5000000000000000  0.0000000000000000  0.0997413700000000   0.0000000000000000  0.0000000000000000  0.3497413700000000   0.1845130400000000  0.6845130400000000  0.7500000000000000   0.1845130400000000  0.8154869600000000  0.5000000000000000   0.3154869600000000  0.6845130400000000  0.0000000000000000   0.8154869600000000  0.3154869600000000  0.7500000000000000   0.8154869600000000  0.8154869600000000  0.5000000000000000   0.8154869600000000  0.6845130400000000  0.7500000000000000   0.6845130400000000  0.8154869600000000  0.2500000000000000   0.1845130400000000  0.1845130400000000  0.5000000000000000   0.7500000000000000  0.5000000000000000  0.3750000000000000   0.5000000000000000  0.7500000000000000  0.6250000000000000   0.5000000000000000  0.2500000000000000  0.6250000000000000   0.2500000000000000  0.5000000000000000  0.3750000000000000   0.6845130400000000  0.1845130400000000  0.2500000000000000   0.6845130400000000  0.3154869600000000  0.0000000000000000   0.8154869600000000  0.1845130400000000  0.5000000000000000   0.3154869600000000  0.8154869600000000  0.2500000000000000   0.3154869600000000  0.3154869600000000  0.0000000000000000   0.3154869600000000  0.1845130400000000  0.2500000000000000   0.1845130400000000  0.3154869600000000  0.7500000000000000   0.6845130400000000  0.6845130400000000  0.0000000000000000   0.2500000000000000  0.0000000000000000  0.8750000000000000   0.0000000000000000  0.2500000000000000  0.1250000000000000   0.0000000000000000  0.7500000000000000  0.1250000000000000   0.7500000000000000  0.0000000000000000  0.8750000000000000vasp-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     2 0.000 0.000 0.000