# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0956325c-c4f4-457c-bcaf-672a158549bf/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 Ba8Bi4H2O / I4/mmm (139) / materials id 865213](https://mdr.nims.go.jp/datasets/0bbec5a0-c7fa-4a5a-a8d6-cd977226fc9c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   8</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 = 520.000000     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 Bi H O   1.0     5.2246523299999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.2246523299999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   38.0153881800000022 Ba Bi H O  16   8   4   2Direct   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0839063200000000   0.5000000000000000  0.5000000000000000  0.1600359900000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.3399640100000000   0.5000000000000000  0.5000000000000000  0.4160936800000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5839063200000000   0.0000000000000000  0.0000000000000000  0.6600359900000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.8399640100000000   0.0000000000000000  0.0000000000000000  0.9160936800000000   0.5000000000000000  0.5000000000000000  0.0673286700000000   0.0000000000000000  0.0000000000000000  0.1796771800000000   0.5000000000000000  0.5000000000000000  0.3203228200000000   0.0000000000000000  0.0000000000000000  0.4326713300000000   0.0000000000000000  0.0000000000000000  0.5673286700000000   0.5000000000000000  0.5000000000000000  0.6796771800000000   0.0000000000000000  0.0000000000000000  0.8203228200000000   0.5000000000000000  0.5000000000000000  0.9326713300000000   0.5000000000000000  0.5000000000000000  0.2294624400000000   0.0000000000000000  0.0000000000000000  0.2705375600000000   0.0000000000000000  0.0000000000000000  0.7294624400000000   0.5000000000000000  0.5000000000000000  0.7705375600000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     1 0.000 0.000 0.000