# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7c6da190-fa9e-4376-bccd-6fc7187c2f8b/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 CsAsOF4 / P2_1/c (14) / materials id 562403](https://mdr.nims.go.jp/datasets/cbae5402-6f7f-4f18-b948-8626af17f14d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 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>  16</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  64</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Cs As O F   1.0     5.2069240499999996    0.0000000000000000   -0.0491585900000000     0.0000000000000000    6.4617789200000004    0.0000000000000000    -1.5875054099999999    0.0000000000000000   14.0820512200000003 Cs As O F   4   4   4  16Direct   0.0993267900000000  0.8768450100000000  0.1547775400000000   0.0993267900000000  0.6231549900000000  0.6547775400000000   0.9006732100000000  0.3768450100000000  0.3452224600000000   0.9006732100000000  0.1231549900000000  0.8452224600000000   0.5294523500000000  0.8911271700000000  0.4213186500000000   0.4705476500000000  0.3911271700000000  0.0786813500000000   0.4705476500000000  0.1088728300000000  0.5786813500000000   0.5294523500000000  0.6088728299999999  0.9213186500000000   0.2985250100000000  0.9095693100000000  0.5063908400000000   0.7014749900000000  0.4095693100000000  0.9936091600000000   0.2985250100000000  0.5904306900000000  0.0063908400000000   0.7014749900000000  0.0904306900000000  0.4936091600000000   0.2965767800000000  0.3169894900000000  0.5176022600000000   0.6532809700000000  0.3010400900000000  0.6467499500000000   0.3467190300000000  0.6989599100000000  0.3532500500000000   0.3625558900000000  0.4222198000000000  0.8418613800000000   0.6374441100000000  0.9222198000000000  0.6581386200000000   0.7666035600000000  0.8869712300000000  0.3411796600000000   0.7666035600000000  0.6130287700000000  0.8411796600000000   0.3467190300000000  0.8010400900000000  0.8532500500000000   0.7034232200000000  0.8169894900000000  0.9823977400000000   0.7034232200000000  0.6830105100000000  0.4823977400000000   0.2333964400000000  0.1130287700000000  0.6588203400000000   0.6374441100000000  0.5777802000000001  0.1581386200000000   0.3625558900000000  0.0777802000000000  0.3418613800000000   0.2965767800000000  0.1830105100000000  0.0176022600000000   0.2333964400000000  0.3869712300000000  0.1588203400000000   0.6532809700000000  0.1989599100000000  0.1467499500000000vasp-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     4     3     1 0.000 0.000 0.000