# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/727922ba-7dca-4283-9930-0a8543e0c5bc/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 CsBiS2 / P2_1/c (14) / materials id 541378](https://mdr.nims.go.jp/datasets/ae17b7e4-d1d9-4f1e-a603-96c43dd0a954)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  32</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 = 336.295700     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 = 336.295700     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 Bi S   1.0     7.8600192800000004    0.0000000000000000    0.0744045300000000     0.0000000000000000    9.3525668000000000    0.0000000000000000    -1.5909989099999999    0.0000000000000000    7.1687505700000003 Cs Bi S   4   4   8Direct   0.8754517100000000  0.5675095600000000  0.2143350700000000   0.1245482900000000  0.0675095600000000  0.2856649300000000   0.1245482900000000  0.4324904400000000  0.7856649300000000   0.8754517100000000  0.9324904400000000  0.7143350700000000   0.4201597400000000  0.8317593800000000  0.8560503900000000   0.5798402600000000  0.3317593800000000  0.6439496100000000   0.5798402600000000  0.1682406200000000  0.1439496100000000   0.4201597400000000  0.6682406200000000  0.3560503900000000   0.1916599700000000  0.7477235300000000  0.5376991400000000   0.8083400300000000  0.2477235300000000  0.9623008600000000   0.8083400300000000  0.2522764700000000  0.4623008600000000   0.1916599700000000  0.7522764700000000  0.0376991400000000   0.3330570500000000  0.0971411700000000  0.8004652300000000   0.6669429499999999  0.5971411700000000  0.6995347700000000   0.6669429499999999  0.9028588300000000  0.1995347700000000   0.3330570500000000  0.4028588300000000  0.3004652300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     2     3 0.000 0.000 0.000