# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/18c5314e-1bd1-47a8-8caf-d9bb23cdb210/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 CsGeBiS4 / P2_1/c (14) / materials id 553970](https://mdr.nims.go.jp/datasets/6d19687d-459c-45cb-9e88-af04e56c9311)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     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>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  16</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 403.382200     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 = 403.382200     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 Ge Bi S   1.0     6.5417878500000004    0.0000000000000000    0.0657172500000000     0.0000000000000000    6.7836136399999996    0.0000000000000000    -5.9838666800000002    0.0000000000000000   17.5871193099999985 Cs Ge Bi S   4   4   4  16Direct   0.7302821100000000  0.7452924000000001  0.4676069800000000   0.2697178900000000  0.2547076000000000  0.5323930200000000   0.7302821100000000  0.7547076000000000  0.9676069800000000   0.2697178900000000  0.2452924000000000  0.0323930200000000   0.2106243800000000  0.7704209900000000  0.6648043100000001   0.2106243800000000  0.7295790099999999  0.1648043100000000   0.7893756199999999  0.2704209900000000  0.8351956899999999   0.7893756199999999  0.2295790100000000  0.3351956900000000   0.2348542100000000  0.2818139100000000  0.2756871500000000   0.7651457900000000  0.7818139100000000  0.2243128500000000   0.7651457900000000  0.7181860900000000  0.7243128500000000   0.2348542100000000  0.2181860900000000  0.7756871500000000   0.0298332300000000  0.9891407900000000  0.3573158500000000   0.4156960100000000  0.7407577900000000  0.0908978800000000   0.0068555600000000  0.5028407100000001  0.6519728800000000   0.4220709500000000  0.6663919600000000  0.2822869600000000   0.0298332300000000  0.5108592100000000  0.8573158500000000   0.5843039900000000  0.2407577900000000  0.4091021200000000   0.4156960100000000  0.7592422100000000  0.5908978800000000   0.5779290500000001  0.1663919600000000  0.2177130400000000   0.5843039900000000  0.2592422100000000  0.9091021200000000   0.9701667700000000  0.0108592100000000  0.6426841500000000   0.4220709500000000  0.8336080400000000  0.7822869600000000   0.5779290500000001  0.3336080400000000  0.7177130400000000   0.9701667700000000  0.4891407900000000  0.1426841500000000   0.9931444400000000  0.4971592900000000  0.3480271200000000   0.0068555600000000  0.9971592900000000  0.1519728800000000   0.9931444400000000  0.0028407100000000  0.8480271200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     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     3     3     1 0.000 0.000 0.000