# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2fae7be8-f204-4c92-9575-eedc652f55ee/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 HfS3 / P2_1/m (11) / materials id 9922](https://mdr.nims.go.jp/datasets/c9b63e5f-ed02-4e89-944d-2c61c584333a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     6     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c> 108</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  36</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 = 336.295700     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 = 336.295700     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 Hf   1.0     5.0436101700000000    0.0000000000000000    0.0076463700000000     0.0000000000000000    3.5625953699999999    0.0000000000000000    -1.1426080000000001    0.0000000000000000    8.9492813800000004 S Hf   6   2Direct   0.8834394700000000  0.7500000000000000  0.6752250200000001   0.1165605300000000  0.2500000000000000  0.3247749800000000   0.2378880900000000  0.2500000000000000  0.9460635300000000   0.7621119100000000  0.7500000000000000  0.0539364700000000   0.5293767300000001  0.2500000000000000  0.3246535600000000   0.4706232700000000  0.7500000000000000  0.6753464400000000   0.2841925000000000  0.7500000000000000  0.1528910100000000   0.7158074999999999  0.2500000000000000  0.8471089900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     4     6     2 0.000 0.000 0.000