# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/42ced126-d2d8-4baa-a294-a19980b39be4/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 K6BiH3(Cl2F)4 / P6_3/mmc (194) / materials id 723540](https://mdr.nims.go.jp/datasets/55419e99-7d07-4af4-a1ff-678676f96f79)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   2</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>   6</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  16</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>   8</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 H Cl F   1.0     9.1154105100000002    0.0000000000000000    0.0000000000000000    -4.5577052599999996    7.8941770699999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.4875514299999999 K Bi H Cl F  12   2   6  16   8Direct   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.8215527700000000  0.1784472300000000  0.2500000000000000   0.8215527700000000  0.6431055400000000  0.2500000000000000   0.3568944600000000  0.1784472300000000  0.2500000000000000   0.1784472300000000  0.8215527700000000  0.7500000000000000   0.1784472300000000  0.3568944600000000  0.7500000000000000   0.6431055400000000  0.8215527700000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5807245800000000  0.4192754200000000  0.7500000000000000   0.5807245800000000  0.1614491600000000  0.7500000000000000   0.8385508400000000  0.4192754200000000  0.7500000000000000   0.4192754200000000  0.5807245800000000  0.2500000000000000   0.4192754200000000  0.8385508400000000  0.2500000000000000   0.1614491600000000  0.5807245800000000  0.2500000000000000   0.2812659300000000  0.1406329600000000  0.8930937700000000   0.8593670400000000  0.1406329600000000  0.8930937700000000   0.8593670400000000  0.7187340700000000  0.8930937700000000   0.7187340700000000  0.8593670400000000  0.1069062300000000   0.1406329600000000  0.8593670400000000  0.1069062300000000   0.1406329600000000  0.2812659300000000  0.1069062300000000   0.7187340700000000  0.8593670400000000  0.3930937700000000   0.1406329600000000  0.8593670400000000  0.3930937700000000   0.1406329600000000  0.2812659300000000  0.3930937700000000   0.2812659300000000  0.1406329600000000  0.6069062300000000   0.8593670400000000  0.1406329600000000  0.6069062300000000   0.8593670400000000  0.7187340700000000  0.6069062300000000   0.6666666700000000  0.3333333300000000  0.1073300300000000   0.3333333300000000  0.6666666700000000  0.8926699700000000   0.3333333300000000  0.6666666700000000  0.6073300300000000   0.6666666700000000  0.3333333300000000  0.3926699700000000   0.6666666700000000  0.3333333300000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.2500000000000000   0.5164992400000000  0.4835007600000000  0.7500000000000000   0.5164992400000000  0.0329984800000000  0.7500000000000000   0.9670015199999999  0.4835007600000000  0.7500000000000000   0.4835007600000000  0.5164992400000000  0.2500000000000000   0.4835007600000000  0.9670015199999999  0.2500000000000000   0.0329984800000000  0.5164992400000000  0.2500000000000000vasp-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     2     1 0.000 0.000 0.000