# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a0fa78ef-3020-4f33-8947-03f862638729/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 InSn2Br5 / I4/mcm (140) / materials id 23507](https://mdr.nims.go.jp/datasets/8f64cfda-6fd2-424f-8606-6529fda02e49)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </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>  32</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </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 Br In Sn   1.0     8.0799603900000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.0799603900000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.1521211999999998 Br In Sn  20   4   8Direct   0.8408348700000000  0.3408348700000000  0.3606668300000000   0.3408348700000000  0.8408348700000000  0.1393331700000000   0.6591651300000000  0.1591651300000000  0.1393331700000000   0.8408348700000000  0.6591651300000000  0.1393331700000000   0.1591651300000000  0.3408348700000000  0.1393331700000000   0.6591651300000000  0.8408348700000000  0.3606668300000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.1591651300000000  0.6591651300000000  0.3606668300000000   0.3408348700000000  0.1591651300000000  0.3606668300000000   0.3408348700000000  0.8408348700000000  0.8606668300000000   0.8408348700000000  0.3408348700000000  0.6393331700000000   0.1591651300000000  0.6591651300000000  0.6393331700000000   0.3408348700000000  0.1591651300000000  0.6393331700000000   0.6591651300000000  0.8408348700000000  0.6393331700000000   0.1591651300000000  0.3408348700000000  0.8606668300000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6591651300000000  0.1591651300000000  0.8606668300000000   0.8408348700000000  0.6591651300000000  0.8606668300000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.3375770200000000  0.1624229800000000  0.0000000000000000   0.1624229800000000  0.6624229800000000  0.0000000000000000   0.6624229800000000  0.8375770200000000  0.0000000000000000   0.8375770200000000  0.3375770200000000  0.0000000000000000   0.8375770200000000  0.6624229800000000  0.5000000000000000   0.6624229800000000  0.1624229800000000  0.5000000000000000   0.1624229800000000  0.3375770200000000  0.5000000000000000   0.3375770200000000  0.8375770200000000  0.5000000000000000vasp-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