# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/96d27a70-89d6-4fed-89a7-a354d3582435/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 CsXeF7 / P2_13 (198) / materials id 29513](https://mdr.nims.go.jp/datasets/f6ba6801-84d1-4596-92f5-8be0c12eb1ce)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  28</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>   4</c><c>Xe</c><c>    131.29400000</c><c>      8.00000000</c><c>  PAW_PBE Xe 07Sep2000                  </c></rc>    <rc><c>   4</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </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 F Xe Cs   1.0     8.6045296300000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.6045296300000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.6045296300000000 F Xe Cs  28   4   4Direct   0.1068874900000000  0.6962838499999999  0.1206381800000000   0.6068874900000000  0.8037161500000000  0.8793618200000000   0.8931125100000000  0.1962838500000000  0.3793618200000000   0.8037161500000000  0.8793618200000000  0.6068874900000000   0.3793618200000000  0.8931125100000000  0.1962838500000000   0.8793618200000000  0.6068874900000000  0.8037161500000000   0.6962838499999999  0.1206381800000000  0.1068874900000000   0.1206381800000000  0.1068874900000000  0.6962838499999999   0.1725536300000000  0.3487036900000000  0.4135415500000000   0.4135415500000000  0.1725536300000000  0.3487036900000000   0.3487036900000000  0.4135415500000000  0.1725536300000000   0.1512963100000000  0.5864584500000001  0.6725536300000000   0.9135415500000000  0.3274463700000000  0.6512963100000000   0.6512963100000000  0.9135415500000000  0.3274463700000000   0.0864584500000000  0.8274463700000000  0.8487036900000000   0.5864584500000001  0.6725536300000000  0.1512963100000000   0.8487036900000000  0.0864584500000000  0.8274463700000000   0.6725536300000000  0.1512963100000000  0.5864584500000001   0.8274463700000000  0.8487036900000000  0.0864584500000000   0.3274463700000000  0.6512963100000000  0.9135415500000000   0.5453988300000000  0.5453988300000000  0.5453988300000000   0.9546011700000000  0.4546011700000000  0.0453988300000000   0.0453988300000000  0.9546011700000000  0.4546011700000000   0.4546011700000000  0.0453988300000000  0.9546011700000000   0.3931125100000000  0.3037161500000000  0.6206381800000000   0.6206381800000000  0.3931125100000000  0.3037161500000000   0.3037161500000000  0.6206381800000000  0.3931125100000000   0.1962838500000000  0.3793618200000000  0.8931125100000000   0.5966421200000001  0.9033578799999999  0.0966421200000000   0.9033578799999999  0.0966421200000000  0.5966421200000001   0.0966421200000000  0.5966421200000001  0.9033578799999999   0.4033578800000000  0.4033578800000000  0.4033578800000000   0.9004928900000000  0.5995071100000000  0.4004928900000000   0.5995071100000000  0.4004928900000000  0.9004928900000000   0.4004928900000000  0.9004928900000000  0.5995071100000000   0.0995071100000000  0.0995071100000000  0.0995071100000000vasp-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     2     2     2 0.000 0.000 0.000