# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/52f3d352-7178-4223-873f-ec7d60cac878/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 KSn2Br5 / I4/mcm (140) / materials id 23541](https://mdr.nims.go.jp/datasets/a612796a-4d50-498d-b094-497d01f1fc1b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  80</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 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 K Br Sn   1.0     8.1584425500000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.1584425500000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.4490137099999991 K Br Sn   4  20   8Direct   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.6597218100000000  0.1597218100000000  0.1360526600000000   0.8402781900000000  0.3402781900000000  0.3639473400000000   0.3402781900000000  0.8402781900000000  0.1360526600000000   0.1597218100000000  0.6597218100000000  0.3639473400000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.3402781900000000  0.1597218100000000  0.3639473400000000   0.1597218100000000  0.3402781900000000  0.1360526600000000   0.6597218100000000  0.8402781900000000  0.3639473400000000   0.8402781900000000  0.6597218100000000  0.1360526600000000   0.1597218100000000  0.6597218100000000  0.6360526600000000   0.3402781900000000  0.8402781900000000  0.8639473400000000   0.8402781900000000  0.3402781900000000  0.6360526600000000   0.6597218100000000  0.1597218100000000  0.8639473400000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.8402781900000000  0.6597218100000000  0.8639473400000000   0.6597218100000000  0.8402781900000000  0.6360526600000000   0.1597218100000000  0.3402781900000000  0.8639473400000000   0.3402781900000000  0.1597218100000000  0.6360526600000000   0.1657912600000000  0.6657912600000000  0.0000000000000000   0.8342087400000000  0.3342087400000000  0.0000000000000000   0.6657912600000000  0.8342087400000000  0.0000000000000000   0.3342087400000000  0.1657912600000000  0.0000000000000000   0.6657912600000000  0.1657912600000000  0.5000000000000000   0.3342087400000000  0.8342087400000000  0.5000000000000000   0.1657912600000000  0.3342087400000000  0.5000000000000000   0.8342087400000000  0.6657912600000000  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