# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bc6efeb0-1988-4ad5-a6d8-c6aa4c6e8ccb/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 KSiBiS4 / P2_1/c (14) / materials id 866651](https://mdr.nims.go.jp/datasets/9f4ec182-41ca-48bd-b25e-f41a534a5468)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     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>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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 = 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 K Si Bi S   1.0     6.4540773800000002    0.0000000000000000   -0.0043468200000000     0.0000000000000000    6.6528942500000001    0.0000000000000000    -5.1934917000000000    0.0000000000000000   16.4434806599999987 K Si Bi S   4   4   4  16Direct   0.7747690000000000  0.7526706200000000  0.5339541000000000   0.2252310000000000  0.2526706200000000  0.9660459000000000   0.2252310000000000  0.2473293800000000  0.4660459000000000   0.7747690000000000  0.7473293800000000  0.0339541000000000   0.7105476700000000  0.2668309700000000  0.6588334700000000   0.2894523300000000  0.7668309700000000  0.8411665300000000   0.2894523300000000  0.7331690300000000  0.3411665300000000   0.7105476700000000  0.2331690300000000  0.1588334700000000   0.2631432700000000  0.2147370900000000  0.7225953300000000   0.7368567300000000  0.7147370900000001  0.7774046700000000   0.7368567300000000  0.7852629100000000  0.2774046700000000   0.2631432700000000  0.2852629100000000  0.2225953300000000   0.4793016100000000  0.5031782499999999  0.6342006000000000   0.5206983900000000  0.0031782500000000  0.8657994000000000   0.5206983900000000  0.4968217500000000  0.3657994000000000   0.4793016100000000  0.9968217500000000  0.1342006000000000   0.9126226300000000  0.2590763000000000  0.5825706600000000   0.0873773700000000  0.7590763000000000  0.9174293400000000   0.0873773700000000  0.7409237000000000  0.4174293400000000   0.9126226300000000  0.2409237000000000  0.0825706600000000   0.5147631900000000  0.0034895800000000  0.6433734500000000   0.4852368100000000  0.5034895800000000  0.8566265500000000   0.4852368100000000  0.9965104200000000  0.3566265500000000   0.5147631900000000  0.4965104200000000  0.1433734500000000   0.9082798100000000  0.3154051500000000  0.7820381100000000   0.0917201900000000  0.8154051500000000  0.7179618900000000   0.0917201900000000  0.6845948500000000  0.2179618900000000   0.9082798100000000  0.1845948500000000  0.2820381100000000vasp-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     3     1 0.000 0.000 0.000