# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bca9a6b4-dff5-49c4-aed9-38f497711895/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 Cs6K3GaSb4 / P6_3/mmc (194) / materials id 541811](https://mdr.nims.go.jp/datasets/d268301f-5287-4014-9201-01199e94bf8c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>   8</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  32</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  24</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 367.498300     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 = 367.498300     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 Ga Sb K   1.0    10.9209589900000008    0.0000000000000000    0.0000000000000000    -5.4604794900000000    9.4578279100000007    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.4046778100000008 Cs Ga Sb K  12   2   8   6Direct   0.2093031400000000  0.7906968599999999  0.4586358300000000   0.7906968599999999  0.5813937300000001  0.9586358300000000   0.4186062700000000  0.2093031400000000  0.9586358300000000   0.5813937300000001  0.7906968599999999  0.4586358300000000   0.2093031400000000  0.4186062700000000  0.4586358300000000   0.7906968599999999  0.2093031400000000  0.5413641700000000   0.7906968599999999  0.5813937300000001  0.5413641700000000   0.7906968599999999  0.2093031400000000  0.9586358300000000   0.4186062700000000  0.2093031400000000  0.5413641700000000   0.5813937300000001  0.7906968599999999  0.0413641700000000   0.2093031400000000  0.7906968599999999  0.0413641700000000   0.2093031400000000  0.4186062700000000  0.0413641700000000   0.3333333300000000  0.6666666700000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.4734122100000000  0.9468244200000000  0.7500000000000000   0.9468244200000000  0.4734122100000000  0.2500000000000000   0.5265877900000000  0.4734122100000000  0.2500000000000000   0.4734122100000000  0.5265877900000000  0.7500000000000000   0.0531755800000000  0.5265877900000000  0.7500000000000000   0.5265877900000000  0.0531755800000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.1190459400000000  0.8809540600000000  0.7500000000000000   0.8809540600000000  0.7619081100000000  0.2500000000000000   0.2380918900000000  0.1190459400000000  0.2500000000000000   0.7619081100000000  0.8809540600000000  0.7500000000000000   0.1190459400000000  0.2380918900000000  0.7500000000000000   0.8809540600000000  0.1190459400000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 367.498300     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