# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/753a4c38-e7e9-479c-b090-0d8774f3b9c3/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 KInBr4 / Pnna (52) / materials id 22932](https://mdr.nims.go.jp/datasets/d4e6e304-3f1c-4bbc-b105-9268e3a51e6c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     2 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>  64</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>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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell K Br In   1.0     7.8814194100000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.3210103100000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.4227120000000006 K Br In   4  16   4Direct   0.8215648400000000  0.2500000000000000  0.2500000000000000   0.6784351600000000  0.7500000000000000  0.2500000000000000   0.1784351600000000  0.7500000000000000  0.7500000000000000   0.3215648400000000  0.2500000000000000  0.7500000000000000   0.6528811900000000  0.1904918200000000  0.9526177500000000   0.6528811900000000  0.3095081800000000  0.5473822500000001   0.8471188100000000  0.6904918200000000  0.5473822500000001   0.8471188100000000  0.8095081800000000  0.9526177500000000   0.3471188100000000  0.8095081800000000  0.0473822500000000   0.3471188100000000  0.6904918200000000  0.4526177500000000   0.1528811900000000  0.3095081800000000  0.4526177500000000   0.1528811900000000  0.1904918200000000  0.0473822500000000   0.0032918200000000  0.0442864200000000  0.6784460700000000   0.0032918200000000  0.4557135800000000  0.8215539300000000   0.4967081800000000  0.5442864199999999  0.8215539300000000   0.4967081800000000  0.9557135800000000  0.6784460700000000   0.9967081800000001  0.9557135800000000  0.3215539300000000   0.9967081800000001  0.5442864199999999  0.1784460700000000   0.5032918199999998  0.4557135800000000  0.1784460700000000   0.5032918199999998  0.0442864200000000  0.3215539300000000   0.2500000000000000  0.5000000000000000  0.3203519200000000   0.2500000000000000  0.0000000000000000  0.1796480800000000   0.7500000000000000  0.5000000000000000  0.6796480800000000   0.7500000000000000  0.0000000000000000  0.8203519200000000vasp-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     2 0.000 0.000 0.000