# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c1ba87ed-ebd6-477f-bbb5-711602375a2d/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 Ba3Zr2S7 / Cccm (66) / materials id 554172](https://mdr.nims.go.jp/datasets/1a2c8759-8b8c-4665-ba37-b7885cd6c07a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     1 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>  16</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  56</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 Zr S   1.0     7.0221690499999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   25.4314137100000011    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.0218692599999999 Ba Zr S  12   8  28Direct   0.7501552000000000  0.9305309400000000  0.0000000000000000   0.7498448000000000  0.5694690600000001  0.0000000000000000   0.2498448000000000  0.9305309400000000  0.5000000000000000   0.2501552000000000  0.5694690600000001  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.2501552000000000  0.4305309400000000  0.0000000000000000   0.2498448000000000  0.0694690600000000  0.0000000000000000   0.7498448000000000  0.4305309400000000  0.5000000000000000   0.7501552000000000  0.0694690600000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.2499952500000000  0.6497128700000000  0.0000000000000000   0.7499952500000000  0.8502871300000000  0.5000000000000000   0.2500047500000000  0.8502871300000000  0.0000000000000000   0.7500047500000000  0.6497128700000000  0.5000000000000000   0.7499952500000000  0.1497128700000000  0.0000000000000000   0.2499952500000000  0.3502871300000000  0.5000000000000000   0.7500047500000000  0.3502871300000000  0.0000000000000000   0.2500047500000000  0.1497128700000000  0.5000000000000000   0.5000000000000000  0.8458407400000000  0.7500000000000000   0.5000000000000000  0.8458407400000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.0000000000000000  0.8457824700000001  0.7500000000000000   0.2502224100000000  0.5514168699999999  0.0000000000000000   0.0000000000000000  0.6541592600000000  0.2500000000000000   0.5000000000000000  0.6542175299999999  0.2500000000000000   0.7497775900000000  0.5514168699999999  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.0000000000000000  0.6541592600000000  0.7500000000000000   0.2497775900000000  0.9485831300000001  0.0000000000000000   0.0000000000000000  0.8457824700000001  0.2500000000000000   0.5000000000000000  0.6542175299999999  0.7500000000000000   0.7502224100000000  0.9485831300000001  0.5000000000000000   0.0000000000000000  0.3458407400000000  0.7500000000000000   0.0000000000000000  0.3458407400000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.5000000000000000  0.3457824700000000  0.7500000000000000   0.7502224100000000  0.0514168700000000  0.0000000000000000   0.5000000000000000  0.1541592600000000  0.2500000000000000   0.0000000000000000  0.1542175300000000  0.2500000000000000   0.2497775900000000  0.0514168700000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.5000000000000000  0.1541592600000000  0.7500000000000000   0.7497775900000000  0.4485831300000000  0.0000000000000000   0.5000000000000000  0.3457824700000000  0.2500000000000000   0.0000000000000000  0.1542175300000000  0.7500000000000000   0.2502224100000000  0.4485831300000000  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     3     1     3 0.000 0.000 0.000