# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9814eb49-42d0-4c6e-9d1f-04c758ce684f/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 CsAs4F13 / I-4 (82) / materials id 30927](https://mdr.nims.go.jp/datasets/e92323b5-3300-4a6f-b50a-700cd9ee1044)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  52</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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 As Cs   1.0     9.4504859200000002   -0.0000000200000000    0.0000000000000000     0.0000000200000000    9.4504859200000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.6829346400000000 F As Cs  26   8   2Direct   0.9206769800000000  0.3529184700000000  0.0796273000000000   0.1470815300000000  0.4206769800000000  0.4203727000000000   0.8529184700000000  0.5793230200000000  0.4203727000000000   0.0793230200000000  0.6470815300000000  0.0796273000000000   0.7423989700000000  0.3826206700000000  0.7832778400000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.3360533600000000  0.5814363499999999  0.1374142600000000   0.9185636500000000  0.8360533600000000  0.3625857400000000   0.0814363500000000  0.1639466400000000  0.3625857400000000   0.6639466400000000  0.4185636500000000  0.1374142600000000   0.2576010300000000  0.6173793300000000  0.7832778400000000   0.8826206700000000  0.7576010300000000  0.7167221600000000   0.1173793300000000  0.2423989700000000  0.7167221600000000   0.4206769800000000  0.8529184700000000  0.5796273000000001   0.6470815300000000  0.9206769800000000  0.9203727000000000   0.3529184700000000  0.0793230200000000  0.9203727000000000   0.5793230200000000  0.1470815300000000  0.5796273000000001   0.2423989700000000  0.8826206700000000  0.2832778400000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.8360533600000000  0.0814363500000000  0.6374142600000000   0.4185636500000000  0.3360533600000000  0.8625857400000000   0.5814363499999999  0.6639466400000000  0.8625857400000000   0.1639466400000000  0.9185636500000000  0.6374142600000000   0.7576010300000000  0.1173793300000000  0.2832778400000000   0.3826206700000000  0.2576010300000000  0.2167221600000000   0.6173793300000000  0.7423989700000000  0.2167221600000000   0.8059328200000000  0.4854256000000000  0.9838303600000000   0.0145744000000000  0.3059328200000000  0.5161696400000000   0.9854256000000000  0.6940671800000000  0.5161696400000000   0.1940671800000000  0.5145744000000000  0.9838303600000000   0.3059328200000000  0.9854256000000000  0.4838303600000000   0.5145744000000000  0.8059328200000000  0.0161696400000000   0.4854256000000000  0.1940671800000000  0.0161696400000000   0.6940671800000000  0.0145744000000000  0.4838303600000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-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     3 0.000 0.000 0.000