# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4a0f0fcf-feae-4627-8906-e3ba08e408a4/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 Sr2InI5 / I4/mcm (140) / materials id 23504](https://mdr.nims.go.jp/datasets/519c0394-ce0c-4a39-a0c2-6dcdd6f4f3da)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  16</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  80</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 = 310.974300     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 Sr In I   1.0     8.9316522500000008    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.9316522500000008    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.8529754700000005 Sr In I   8   4  20Direct   0.8458797000000000  0.6541203000000000  0.0000000000000000   0.1541203000000000  0.6541203000000000  0.5000000000000000   0.6541203000000000  0.8458797000000000  0.5000000000000000   0.3458797000000000  0.8458797000000000  0.0000000000000000   0.3458797000000000  0.1541203000000000  0.5000000000000000   0.6541203000000000  0.1541203000000000  0.0000000000000000   0.1541203000000000  0.3458797000000000  0.0000000000000000   0.8458797000000000  0.3458797000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.1515556100000000  0.3484443900000000  0.6419696100000001   0.3484443900000000  0.8484443900000000  0.6419696100000001   0.6515556100000000  0.1515556100000000  0.6419696100000001   0.1515556100000000  0.6515556100000000  0.8580303900000000   0.8484443900000000  0.3484443900000000  0.8580303900000000   0.6515556100000000  0.8484443900000000  0.8580303900000000   0.3484443900000000  0.1515556100000000  0.8580303900000000   0.8484443900000000  0.6515556100000000  0.6419696100000001   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.6515556100000000  0.8484443900000000  0.1419696100000000   0.8484443900000000  0.3484443900000000  0.1419696100000000   0.1515556100000000  0.6515556100000000  0.1419696100000000   0.6515556100000000  0.1515556100000000  0.3580303900000000   0.3484443900000000  0.8484443900000000  0.3580303900000000   0.1515556100000000  0.3484443900000000  0.3580303900000000   0.8484443900000000  0.6515556100000000  0.3580303900000000   0.3484443900000000  0.1515556100000000  0.1419696100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 310.974300     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     1 0.000 0.000 0.000