# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8c3c6c0d-8f82-4307-a6f5-79aaec42acff/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 Ba6Hf5S16 / I4/mmm (139) / materials id 554688](https://mdr.nims.go.jp/datasets/34064326-82cd-4ff4-b0f2-d1a5cf6e8fe3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  10</c><c>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_pv 06Sep2000               </c></rc>    <rc><c>  32</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 Ba Hf S   1.0     4.9415251400000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.9415251400000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   54.9736762300000024 Ba Hf S  12  10  32Direct   0.0000000000000000  0.0000000000000000  0.7175317800000001   0.5000000000000000  0.5000000000000000  0.8677897200000000   0.0000000000000000  0.0000000000000000  0.5442584499999998   0.0000000000000000  0.0000000000000000  0.6322102800000000   0.5000000000000000  0.5000000000000000  0.9557415500000001   0.5000000000000000  0.5000000000000000  0.7824682199999999   0.5000000000000000  0.5000000000000000  0.2175317800000000   0.0000000000000000  0.0000000000000000  0.3677897200000000   0.5000000000000000  0.5000000000000000  0.0442584500000000   0.5000000000000000  0.5000000000000000  0.1322102800000000   0.0000000000000000  0.0000000000000000  0.4557415500000000   0.0000000000000000  0.0000000000000000  0.2824682200000000   0.0000000000000000  0.0000000000000000  0.9095916900000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.8185067400000000   0.5000000000000000  0.5000000000000000  0.6814932600000000   0.5000000000000000  0.5000000000000000  0.5904083099999999   0.5000000000000000  0.5000000000000000  0.4095916900000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.3185067400000000   0.0000000000000000  0.0000000000000000  0.1814932600000000   0.0000000000000000  0.0000000000000000  0.0904083100000000   0.0000000000000000  0.0000000000000000  0.7738134400000000   0.0000000000000000  0.0000000000000000  0.9550051100000000   0.0000000000000000  0.5000000000000000  0.6785652900000000   0.5000000000000000  0.0000000000000000  0.9104752300000000   0.0000000000000000  0.5000000000000000  0.9104752300000000   0.5000000000000000  0.0000000000000000  0.8214347100000000   0.5000000000000000  0.0000000000000000  0.6785652900000000   0.0000000000000000  0.5000000000000000  0.8214347100000000   0.0000000000000000  0.5000000000000000  0.5895247699999999   0.5000000000000000  0.5000000000000000  0.6350476300000000   0.0000000000000000  0.0000000000000000  0.8649523700000000   0.5000000000000000  0.5000000000000000  0.7261865599999999   0.5000000000000000  0.0000000000000000  0.5895247699999999   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5449948900000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.2738134400000000   0.5000000000000000  0.5000000000000000  0.4550051100000000   0.5000000000000000  0.0000000000000000  0.1785652900000000   0.0000000000000000  0.5000000000000000  0.4104752300000000   0.5000000000000000  0.0000000000000000  0.4104752300000000   0.0000000000000000  0.5000000000000000  0.3214347100000000   0.0000000000000000  0.5000000000000000  0.1785652900000000   0.5000000000000000  0.0000000000000000  0.3214347100000000   0.5000000000000000  0.0000000000000000  0.0895247700000000   0.0000000000000000  0.0000000000000000  0.1350476300000000   0.5000000000000000  0.5000000000000000  0.3649523700000000   0.0000000000000000  0.0000000000000000  0.2261865600000000   0.0000000000000000  0.5000000000000000  0.0895247700000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0449948900000000   0.0000000000000000  0.5000000000000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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