# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d1a1d1ec-dd0a-4ee7-873a-ea528e7811cc/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 SbSI / Pnma (62) / materials id 973217](https://mdr.nims.go.jp/datasets/bc49a563-3d55-40ee-abce-53e6c8137ecf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <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>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </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 Sb S I   1.0    10.1642819000000006    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.0421967900000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.3832668500000000 Sb S I   4   4   4Direct   0.8622685999999999  0.2500000000000000  0.0813625500000000   0.3622686000000000  0.2500000000000000  0.4186374500000000   0.1377314000000000  0.7500000000000000  0.9186374500000000   0.6377314000000001  0.7500000000000000  0.5813625499999999   0.9784389900000000  0.2500000000000000  0.8450605200000000   0.4784389900000000  0.2500000000000000  0.6549394800000000   0.0215610100000000  0.7500000000000000  0.1549394800000000   0.5215610100000000  0.7500000000000000  0.3450605200000000   0.3304549900000000  0.2500000000000000  0.0588219100000000   0.8304549900000000  0.2500000000000000  0.4411780900000000   0.6695450100000000  0.7500000000000000  0.9411780900000000   0.1695450100000000  0.7500000000000000  0.5588219100000000vasp-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     2     5     2 0.000 0.000 0.000