# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/27c32f89-cf00-478d-b5f7-8d5ba2b3b1eb/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 Ba3(H6Ir)2 / P-3m1 (164) / materials id 643047](https://mdr.nims.go.jp/datasets/44b32d01-4c82-489c-89b7-3dbb673e8059)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  96</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  16</c><c>Ir</c><c>    192.22000000</c><c>      9.00000000</c><c>  PAW_PBE Ir 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 325.000000     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 = 325.000000     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 Ba H Ir   1.0     5.4133092700000001    0.0000000000000000    0.0000000000000000    -2.7066546300000001    4.6880633500000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.6223654199999995 Ba H Ir   3  12   2Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.6413106300000000   0.6666666700000000  0.3333333300000000  0.3586893700000000   0.3660547700000000  0.1830273900000000  0.6548296100000000   0.8169726100000000  0.1830273900000000  0.6548296100000000   0.8169726100000000  0.6339452300000000  0.6548296100000000   0.6339452300000000  0.8169726100000000  0.3451703900000000   0.1830273900000000  0.8169726100000000  0.3451703900000000   0.1830273900000000  0.3660547700000000  0.3451703900000000   0.4744915500000000  0.9489831000000000  0.1190784000000000   0.0510169000000000  0.5255084500000000  0.1190784000000000   0.4744915500000000  0.5255084500000000  0.1190784000000000   0.5255084500000000  0.0510169000000000  0.8809216000000000   0.9489831000000000  0.4744915500000000  0.8809216000000000   0.5255084500000000  0.4744915500000000  0.8809216000000000   0.3333333300000000  0.6666666700000000  0.2361944600000000   0.6666666700000000  0.3333333300000000  0.7638055400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 325.000000     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     4     4     2 0.000 0.000 0.000