# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/921d4593-0311-4ee8-9046-cbffdfe4b3ee/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/a (88) / materials id 644883](https://mdr.nims.go.jp/datasets/021b0d91-e607-409d-9932-290bf95ab577)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>    <rc><c>  16</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 = 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 Cu Ag S   1.0     8.8327482499999999    0.0000000300000000   -0.0000000000000000    -0.0000000300000000    8.8327482499999999   -0.0000000000000000    -0.0000000000000000   -0.0000000000000000   10.8897512499999998 Cu Ag S   8  24  16Direct   0.0000000000000000  0.0000000000000000  0.3553941700000000   0.0000000000000000  0.0000000000000000  0.6446058299999999   0.5000000000000000  0.0000000000000000  0.1053941700000000   0.5000000000000000  0.0000000000000000  0.3946058300000000   0.5000000000000000  0.5000000000000000  0.8553941700000001   0.5000000000000000  0.5000000000000000  0.1446058300000000   0.0000000000000000  0.5000000000000000  0.6053941700000001   0.0000000000000000  0.5000000000000000  0.8946058300000000   0.2546814600000000  0.1419143100000000  0.2899331400000000   0.7453185400000000  0.8580856900000000  0.2899331400000000   0.1419143100000000  0.7453185400000000  0.7100668600000000   0.2453185400000000  0.8580856900000000  0.4600668600000000   0.3580856900000000  0.2546814600000000  0.0399331400000000   0.3580856900000000  0.7546814600000000  0.2100668600000000   0.7500000000000000  0.5000000000000000  0.3750000000000000   0.7546814600000000  0.1419143100000000  0.4600668600000000   0.1419143100000000  0.2453185400000000  0.5399331400000000   0.0000000000000000  0.7500000000000000  0.1250000000000000   0.2500000000000000  0.5000000000000000  0.3750000000000000   0.0000000000000000  0.2500000000000000  0.1250000000000000   0.7546814600000000  0.6419143100000000  0.7899331400000000   0.2453185400000000  0.3580856900000000  0.7899331400000000   0.6419143100000000  0.2453185400000000  0.2100668600000000   0.7453185400000000  0.3580856900000000  0.9600668600000000   0.8580856900000000  0.7546814600000000  0.5399331400000000   0.8580856900000000  0.2546814600000000  0.7100668600000000   0.2500000000000000  0.0000000000000000  0.8750000000000000   0.2546814600000000  0.6419143100000000  0.9600668600000000   0.6419143100000000  0.7453185400000000  0.0399331400000000   0.5000000000000000  0.2500000000000000  0.6250000000000000   0.7500000000000000  0.0000000000000000  0.8750000000000000   0.5000000000000000  0.7500000000000000  0.6250000000000000   0.4787986200000000  0.2450507900000000  0.4033470000000000   0.2549492100000000  0.9787986200000000  0.0966530000000000   0.2450507900000000  0.0212013800000000  0.6533470000000000   0.2549492100000000  0.4787986200000000  0.1533470000000000   0.2450507900000000  0.5212013799999999  0.5966530000000000   0.9787986200000000  0.2450507900000000  0.3466530000000000   0.5212013799999999  0.7549492100000000  0.4033470000000000   0.0212013800000000  0.7549492100000000  0.3466530000000000   0.9787986200000000  0.7450507900000001  0.9033470000000000   0.7549492100000000  0.4787986200000000  0.5966530000000000   0.7450507900000001  0.5212013799999999  0.1533470000000000   0.7549492100000000  0.9787986200000000  0.6533470000000000   0.7450507900000001  0.0212013800000000  0.0966530000000000   0.4787986200000000  0.7450507900000001  0.8466530000000000   0.0212013800000000  0.2549492100000000  0.9033470000000000   0.5212013799999999  0.2549492100000000  0.8466530000000000vasp-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