# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e9935787-df6c-482d-aa18-758ba81b87ee/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 CsSbF4 / Pbam (55) / materials id 29296](https://mdr.nims.go.jp/datasets/5ed2eb59-3a36-4d66-9570-d26d5368fcc2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  16</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 Sb Cs   1.0     9.6155916399999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.5848967399999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.2900551299999998 F Sb Cs  32   8   8Direct   0.8389127800000000  0.4492059300000000  0.2248868100000000   0.1610872200000000  0.5507940700000000  0.2248868100000000   0.3389127800000000  0.0507940700000000  0.7751131900000000   0.6610872200000000  0.9492059300000000  0.7751131900000000   0.1610872200000000  0.5507940700000000  0.7751131900000000   0.8389127800000000  0.4492059300000000  0.7751131900000000   0.6610872200000000  0.9492059300000000  0.2248868100000000   0.3389127800000000  0.0507940700000000  0.2248868100000000   0.1646814800000000  0.4041084700000000  0.0000000000000000   0.8353185200000000  0.5958915300000001  0.0000000000000000   0.6646814800000000  0.0958915300000000  0.0000000000000000   0.3353185200000000  0.9041084699999999  0.0000000000000000   0.6178612500000000  0.5815532700000000  0.2551895600000000   0.3821387500000000  0.4184467300000000  0.2551895600000000   0.1178612500000000  0.9184467300000000  0.7448104400000000   0.8821387500000000  0.0815532700000000  0.7448104400000000   0.1141170700000000  0.7821970700000000  0.5000000000000000   0.8858829300000000  0.2178029300000000  0.5000000000000000   0.6141170700000000  0.7178029300000000  0.5000000000000000   0.3858829300000000  0.2821970700000000  0.5000000000000000   0.8896536300000000  0.7926082400000000  0.2723037000000000   0.1103463700000000  0.2073917600000000  0.2723037000000000   0.3896536300000000  0.7073917599999999  0.7276963000000001   0.6103463700000000  0.2926082400000000  0.7276963000000001   0.1103463700000000  0.2073917600000000  0.7276963000000001   0.8896536300000000  0.7926082400000000  0.7276963000000001   0.6103463700000000  0.2926082400000000  0.2723037000000000   0.3896536300000000  0.7073917599999999  0.2723037000000000   0.1178612500000000  0.9184467300000000  0.2551895600000000   0.8821387500000000  0.0815532700000000  0.2551895600000000   0.6178612500000000  0.5815532700000000  0.7448104400000000   0.3821387500000000  0.4184467300000000  0.7448104400000000   0.2890012600000000  0.5036989199999999  0.0000000000000000   0.7109987400000000  0.4963010800000000  0.0000000000000000   0.7890012600000000  0.9963010800000000  0.0000000000000000   0.2109987400000000  0.0036989200000000  0.0000000000000000   0.5317482900000000  0.3707149900000000  0.5000000000000000   0.4682517100000000  0.6292850100000000  0.5000000000000000   0.0317482900000000  0.1292850100000000  0.5000000000000000   0.9682517100000000  0.8707149900000000  0.5000000000000000   0.9058221300000000  0.6142416600000000  0.5000000000000000   0.0941778700000000  0.3857583400000000  0.5000000000000000   0.4058221300000000  0.8857583400000000  0.5000000000000000   0.5941778700000000  0.1142416600000000  0.5000000000000000   0.1404783400000000  0.7397192500000001  0.0000000000000000   0.8595216600000000  0.2602807500000000  0.0000000000000000   0.6404783400000000  0.7602807499999999  0.0000000000000000   0.3595216600000000  0.2397192500000000  0.0000000000000000vasp-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     1     3 0.000 0.000 0.000