# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dc7a0f47-cce4-4c58-a622-9bb90d830349/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 K2BiF5 / Pnma (62) / materials id 561290](https://mdr.nims.go.jp/datasets/43a76906-9dae-4714-8dd8-f30bb8549fea)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  80</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/POSCAR-unitcell K Bi F   1.0    11.4497829299999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.4692396199999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.6344051500000001 K Bi F   8   4  20Direct   0.3304051500000000  0.0002642800000000  0.5004234599999999   0.3304051500000000  0.4997357200000000  0.5004234599999999   0.1695948500000000  0.5002642800000000  0.0004234600000000   0.8304051500000000  0.4997357200000000  0.9995765400000000   0.6695948500000000  0.5002642800000000  0.4995765400000000   0.8304051500000000  0.0002642800000000  0.9995765400000000   0.1695948500000000  0.9997357200000000  0.0004234600000000   0.6695948500000000  0.9997357200000000  0.4995765400000000   0.9559084100000000  0.2500000000000000  0.5583024200000000   0.4559084100000000  0.2500000000000000  0.9416975800000000   0.5440915900000001  0.7500000000000000  0.0583024200000000   0.0440915900000000  0.7500000000000000  0.4416975800000000   0.2162336100000000  0.7500000000000000  0.2819949900000000   0.0952613300000000  0.4534726000000000  0.3942711200000000   0.3309688000000000  0.2500000000000000  0.1987719700000000   0.5952613300000000  0.4534726000000000  0.1057288800000000   0.4047386700000000  0.5465274000000000  0.8942711200000000   0.7162336100000000  0.7500000000000000  0.2180050100000000   0.4898514000000000  0.7500000000000000  0.3886789100000000   0.9898514000000000  0.7500000000000000  0.1113210900000000   0.2837663900000000  0.2500000000000000  0.7819949900000001   0.0952613300000000  0.0465274000000000  0.3942711200000000   0.6690312000000000  0.7500000000000000  0.8012280300000000   0.8309688000000000  0.2500000000000000  0.3012280300000000   0.7837663900000000  0.2500000000000000  0.7180050099999999   0.4047386700000000  0.9534726000000000  0.8942711200000000   0.0101486000000000  0.2500000000000000  0.8886789100000000   0.5101486000000000  0.2500000000000000  0.6113210900000000   0.5952613300000000  0.0465274000000000  0.1057288800000000   0.9047386700000000  0.9534726000000000  0.6057288800000000   0.1690312000000000  0.7500000000000000  0.6987719700000000   0.9047386700000000  0.5465274000000000  0.6057288800000000vasp-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     2     3     3 0.000 0.000 0.000