# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/16bef3f1-3b67-49bb-b468-c30f108dd495/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 InSn2I5 / I4/mcm (140) / materials id 23417](https://mdr.nims.go.jp/datasets/7818c232-ff84-48c6-bef4-e8a055bd8ebf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  32</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_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 = 313.407900     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 In Sn I   1.0     8.5295693200000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.5295693200000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.9973247099999991 In Sn I   4   8  20Direct   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.8420990800000000  0.3420990800000000  0.5000000000000000   0.3420990800000000  0.1579009200000000  0.5000000000000000   0.6579009200000000  0.8420990800000000  0.5000000000000000   0.1579009200000000  0.6579009200000000  0.5000000000000000   0.3420990800000000  0.8420990800000000  0.0000000000000000   0.8420990800000000  0.6579009200000000  0.0000000000000000   0.1579009200000000  0.3420990800000000  0.0000000000000000   0.6579009200000000  0.1579009200000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.8417888700000000  0.3417888700000000  0.1418249100000000   0.3417888700000000  0.1582111300000000  0.1418249100000000   0.6582111300000000  0.8417888700000000  0.1418249100000000   0.1582111300000000  0.3417888700000000  0.3581750900000000   0.8417888700000000  0.6582111300000000  0.3581750900000000   0.3417888700000000  0.8417888700000000  0.3581750900000000   0.6582111300000000  0.1582111300000000  0.3581750900000000   0.1582111300000000  0.6582111300000000  0.1418249100000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.3417888700000000  0.8417888700000000  0.6418249100000000   0.8417888700000000  0.6582111300000000  0.6418249100000000   0.1582111300000000  0.3417888700000000  0.6418249100000000   0.6582111300000000  0.8417888700000000  0.8581750900000000   0.3417888700000000  0.1582111300000000  0.8581750900000000   0.8417888700000000  0.3417888700000000  0.8581750900000000   0.1582111300000000  0.6582111300000000  0.8581750900000000   0.6582111300000000  0.1582111300000000  0.6418249100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 313.407900     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