# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4367ddf2-b5f5-4389-a42e-56c536117eb6/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 LiH6BrO7 / P6_3mc (186) / materials id 23985](https://mdr.nims.go.jp/datasets/8a77cdde-b7c3-45e7-a8d8-925c2cf68b70)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   4</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  28</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   4</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 = 648.744200     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 H Li O Br   1.0     7.6832092500000000    0.0000000000000000    0.0000000000000000    -3.8416046399999999    6.6538544100000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.5249031700000000 H Li O Br  12   2  14   2Direct   0.3300733200000000  0.2674128400000000  0.0526673600000000   0.0626604600000000  0.7325871600000000  0.5526673600000001   0.9373395400000000  0.6699266800000000  0.0526673600000000   0.7325871600000000  0.0626604600000000  0.0526673600000000   0.2674128400000000  0.9373395400000000  0.5526673600000001   0.6699266800000000  0.7325871600000000  0.5526673600000001   0.0626604600000000  0.3300733200000000  0.5526673600000001   0.9373395400000000  0.2674128400000000  0.0526673600000000   0.2674128400000000  0.3300733200000000  0.5526673600000001   0.6699266800000000  0.9373395400000000  0.5526673600000001   0.3300733200000000  0.0626604600000000  0.0526673600000000   0.7325871600000000  0.6699266800000000  0.0526673600000000   0.0000000000000000  0.0000000000000000  0.2976795300000000   0.0000000000000000  0.0000000000000000  0.7976795300000000   0.2408631000000000  0.1204315600000000  0.0478841500000000   0.8989074600000000  0.4494537400000000  0.5969248800000000   0.1204315600000000  0.2408631000000000  0.5478841500000000   0.8795684400000000  0.1204315600000000  0.0478841500000000   0.1204315600000000  0.8795684400000000  0.5478841500000000   0.5505462600000000  0.4494537400000000  0.5969248800000000   0.4494537400000000  0.8989074600000000  0.0969248800000000   0.1010925400000000  0.5505462600000000  0.0969248800000000   0.7591369000000000  0.8795684400000000  0.5478841500000000   0.5505462600000000  0.1010925400000000  0.5969248800000000   0.4494537400000000  0.5505462600000000  0.0969248800000000   0.6666666700000000  0.3333333300000000  0.1985725000000000   0.3333333300000000  0.6666666700000000  0.6985725000000000   0.8795684400000000  0.7591369000000000  0.0478841500000000   0.3333333300000000  0.6666666700000000  0.9940167000000000   0.6666666700000000  0.3333333300000000  0.4940167000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     3     3     4 0.000 0.000 0.000