# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/21b7f581-57b4-4d24-8047-ac19af225c39/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 HfAg2S3 / Cmce (64) / materials id 28941](https://mdr.nims.go.jp/datasets/b395f775-1abe-49cc-a948-1f5c40ce1bae)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 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>  32</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>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_pv 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/POSCAR-unitcell S Ag Hf   1.0    11.3335498900000005    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.6059801900000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.3873045800000003 S Ag Hf  24  16   8Direct   0.5000000000000000  0.1150699700000000  0.3749944000000000   0.5000000000000000  0.3849300300000000  0.8749944000000001   0.5000000000000000  0.6150699700000000  0.1250056000000000   0.5000000000000000  0.8849300300000000  0.6250055999999999   0.6706893199999999  0.1710082800000000  0.1045120100000000   0.8293106800000000  0.8289917200000000  0.6045120100000000   0.8293106800000000  0.1710082800000000  0.3954879900000000   0.6706893199999999  0.8289917200000000  0.8954879900000000   0.3293106800000000  0.8289917200000000  0.8954879900000000   0.3293106800000000  0.1710082800000000  0.1045120100000000   0.1706893200000000  0.8289917200000000  0.6045120100000000   0.1706893200000000  0.1710082800000000  0.3954879900000000   0.0000000000000000  0.6150699700000000  0.3749944000000000   0.0000000000000000  0.8849300300000000  0.8749944000000001   0.0000000000000000  0.1150699700000000  0.1250056000000000   0.0000000000000000  0.3849300300000000  0.6250055999999999   0.1706893200000000  0.6710082800000000  0.1045120100000000   0.3293106800000000  0.3289917200000000  0.6045120100000000   0.3293106800000000  0.6710082800000000  0.3954879900000000   0.1706893200000000  0.3289917200000000  0.8954879900000000   0.8293106800000000  0.3289917200000000  0.8954879900000000   0.8293106800000000  0.6710082800000000  0.1045120100000000   0.6706893199999999  0.3289917200000000  0.6045120100000000   0.6706893199999999  0.6710082800000000  0.3954879900000000   0.2500000000000000  0.0985081900000000  0.7500000000000000   0.5000000000000000  0.9712891000000000  0.1842060800000000   0.5000000000000000  0.0287109000000000  0.8157939200000000   0.5000000000000000  0.4712891000000000  0.3157939200000000   0.7500000000000000  0.9014918100000000  0.2500000000000000   0.7500000000000000  0.0985081900000000  0.7500000000000000   0.2500000000000000  0.9014918100000000  0.2500000000000000   0.5000000000000000  0.5287109000000000  0.6842060800000000   0.7500000000000000  0.5985081900000000  0.7500000000000000   0.0000000000000000  0.4712891000000000  0.1842060800000000   0.0000000000000000  0.5287109000000000  0.8157939200000000   0.0000000000000000  0.9712891000000000  0.3157939200000000   0.2500000000000000  0.4014918100000000  0.2500000000000000   0.2500000000000000  0.5985081900000000  0.7500000000000000   0.7500000000000000  0.4014918100000000  0.2500000000000000   0.0000000000000000  0.0287109000000000  0.6842060800000000   0.6641502699999999  0.0000000000000000  0.5000000000000000   0.8358497300000001  0.0000000000000000  0.0000000000000000   0.3358497300000000  0.0000000000000000  0.5000000000000000   0.1641502700000000  0.0000000000000000  0.0000000000000000   0.1641502700000000  0.5000000000000000  0.5000000000000000   0.3358497300000000  0.5000000000000000  0.0000000000000000   0.8358497300000001  0.5000000000000000  0.5000000000000000   0.6641502699999999  0.5000000000000000  0.0000000000000000vasp-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     3     2 0.000 0.000 0.000