# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/019b664c-34f6-4781-afae-e20f8ad74b83/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 Ba5Hf4S13 / I4/mmm (139) / materials id 557032](https://mdr.nims.go.jp/datasets/0444c53c-474c-42c6-88a0-27fb8415fe47)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  10</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_pv 06Sep2000               </c></rc>    <rc><c>  26</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     4.9395959600000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.9395959600000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   45.0913987500000033 Ba Hf S  10   8  26Direct   0.0000000000000000  0.0000000000000000  0.7104813500000000   0.0000000000000000  0.0000000000000000  0.6066718300000000   0.5000000000000000  0.5000000000000000  0.7895186500000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.8933281700000000   0.5000000000000000  0.5000000000000000  0.2104813500000000   0.5000000000000000  0.5000000000000000  0.1066718300000000   0.0000000000000000  0.0000000000000000  0.2895186500000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.3933281700000000   0.0000000000000000  0.0000000000000000  0.8336154700000000   0.5000000000000000  0.5000000000000000  0.5552388500000001   0.5000000000000000  0.5000000000000000  0.6663845300000000   0.0000000000000000  0.0000000000000000  0.9447611500000000   0.5000000000000000  0.5000000000000000  0.3336154700000000   0.0000000000000000  0.0000000000000000  0.0552388500000000   0.0000000000000000  0.0000000000000000  0.1663845300000000   0.5000000000000000  0.5000000000000000  0.4447611500000000   0.0000000000000000  0.0000000000000000  0.8901995500000000   0.0000000000000000  0.5000000000000000  0.8370901700000000   0.0000000000000000  0.5000000000000000  0.9455458799999999   0.0000000000000000  0.5000000000000000  0.5544541199999999   0.5000000000000000  0.5000000000000000  0.6098004500000000   0.0000000000000000  0.0000000000000000  0.7790771200000000   0.5000000000000000  0.5000000000000000  0.7209228800000000   0.5000000000000000  0.0000000000000000  0.8370901700000000   0.0000000000000000  0.5000000000000000  0.6629098300000000   0.5000000000000000  0.0000000000000000  0.9455458799999999   0.5000000000000000  0.0000000000000000  0.6629098300000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5544541199999999   0.5000000000000000  0.5000000000000000  0.3901995500000000   0.5000000000000000  0.0000000000000000  0.3370901700000000   0.5000000000000000  0.0000000000000000  0.4455458800000000   0.5000000000000000  0.0000000000000000  0.0544541200000000   0.0000000000000000  0.0000000000000000  0.1098004500000000   0.5000000000000000  0.5000000000000000  0.2790771200000000   0.0000000000000000  0.0000000000000000  0.2209228800000000   0.0000000000000000  0.5000000000000000  0.3370901700000000   0.5000000000000000  0.0000000000000000  0.1629098300000000   0.0000000000000000  0.5000000000000000  0.4455458800000000   0.0000000000000000  0.5000000000000000  0.1629098300000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0544541200000000vasp-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