# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1bfcd118-1cce-48cf-80e4-fb3d8f40c7fe/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 CsReO4 / Pnma (62) / materials id 17621](https://mdr.nims.go.jp/datasets/cb874fa3-3d4c-4888-9561-4d42bf119e19)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  24</c><c>Re</c><c>    186.20700000</c><c>     13.00000000</c><c>  PAW_PBE Re_pv 06Sep2000               </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/POSCAR-unitcell O Cs Re   1.0     5.7248044100000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.9967906700000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.2397812899999998 O Cs Re  16   4   4Direct   0.5178529300000000  0.5124339900000000  0.3158558400000000   0.0178529300000000  0.9875660100000000  0.1841441600000000   0.4821470700000000  0.0124339900000000  0.6841441600000000   0.9821470700000000  0.4875660100000000  0.8158558400000000   0.4821470700000000  0.4875660100000000  0.6841441600000000   0.9821470700000000  0.0124339900000000  0.8158558400000000   0.5178529300000000  0.9875660100000000  0.3158558400000000   0.0178529300000000  0.5124339900000000  0.1841441600000000   0.8367642700000000  0.2500000000000000  0.5849544200000000   0.3367642700000000  0.2500000000000000  0.9150455800000000   0.1632357300000000  0.7500000000000000  0.4150455800000000   0.6632357300000000  0.7500000000000000  0.0849544200000000   0.8664289500000000  0.2500000000000000  0.9827508800000000   0.3664289500000000  0.2500000000000000  0.5172491200000000   0.1335710500000000  0.7500000000000000  0.0172491200000000   0.6335710500000000  0.7500000000000000  0.4827508800000000   0.4755222100000000  0.2500000000000000  0.1289895600000000   0.9755222099999999  0.2500000000000000  0.3710104400000000   0.5244777900000002  0.7500000000000000  0.8710104400000001   0.0244777900000000  0.7500000000000000  0.6289895599999999   0.4582719200000000  0.7500000000000000  0.3825517200000000   0.9582719200000001  0.7500000000000000  0.1174482800000000   0.5417280799999999  0.2500000000000000  0.6174482800000001   0.0417280800000000  0.2500000000000000  0.8825517200000000vasp-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     3     3     1 0.000 0.000 0.000