# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/422e6e3e-0cb5-4d73-962f-f58f1f8dc7c5/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 SrI2 / Pnma (62) / materials id 568284](https://mdr.nims.go.jp/datasets/6d7f4ea5-ee97-41b3-b808-3ce618fefb35)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  96</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 = 298.158900     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 = 298.158900     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 Sr I   1.0    12.2043671099999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.8806849200000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.3731436699999993 Sr I   4   8Direct   0.1717116600000000  0.2500000000000000  0.6292417600000000   0.3282883400000000  0.7500000000000000  0.1292417600000000   0.6717116599999999  0.2500000000000000  0.8707582400000000   0.8282883400000001  0.7500000000000000  0.3707582400000000   0.3933874000000000  0.2500000000000000  0.8735989800000000   0.3799265400000000  0.2500000000000000  0.3791349300000000   0.1200734600000000  0.7500000000000000  0.8791349300000000   0.8799265400000000  0.2500000000000000  0.1208650700000000   0.8933873999999999  0.2500000000000000  0.6264010200000000   0.1066126000000000  0.7500000000000000  0.3735989800000000   0.6200734600000000  0.7500000000000000  0.6208650700000000   0.6066126000000001  0.7500000000000000  0.1264010200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 298.158900     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     4     2 0.000 0.000 0.000