# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/927dfbb5-5361-4a0b-aef1-9b76bfff0dfe/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 KBiO3 / Pn-3 (201) / materials id 29799](https://mdr.nims.go.jp/datasets/a962d066-10f0-40e4-8ac1-f58f09dfa0ec)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <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>  12</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 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 O K Bi   1.0    10.0981791800000007   -0.0000000000000000    0.0000000000000000     0.0000000000000000   10.0981791800000007   -0.0000000000000000     0.0000000000000000    0.0000000000000000   10.0981791800000007 O K Bi  36  12  12Direct   0.7869512000000000  0.5032519500000000  0.1659322500000000   0.7869512000000000  0.4967480500000000  0.8340677500000000   0.2130488000000000  0.5032519500000000  0.8340677500000000   0.4967480500000000  0.8340677500000000  0.7869512000000000   0.8340677500000000  0.2130488000000000  0.5032519500000000   0.8340677500000000  0.7869512000000000  0.4967480500000000   0.5032519500000000  0.1659322500000000  0.7869512000000000   0.1659322500000000  0.7869512000000000  0.5032519500000000   0.5032519500000000  0.8340677500000000  0.2130488000000000   0.4967480500000000  0.1659322500000000  0.2130488000000000   0.1659322500000000  0.2130488000000000  0.4967480500000000   0.2130488000000000  0.4967480500000000  0.1659322500000000   0.7130487999999999  0.9967480500000000  0.3340677500000000   0.7130487999999999  0.0032519500000000  0.6659322500000000   0.8589391200000001  0.5000000000000000  0.5000000000000000   0.2869512000000000  0.9967480500000000  0.6659322500000000   0.6659322500000000  0.2869512000000000  0.9967480500000000   0.6659322500000000  0.7130487999999999  0.0032519500000000   0.9967480500000000  0.3340677500000000  0.7130487999999999   0.3340677500000000  0.7130487999999999  0.9967480500000000   0.9967480500000000  0.6659322500000000  0.2869512000000000   0.0032519500000000  0.3340677500000000  0.2869512000000000   0.3340677500000000  0.2869512000000000  0.0032519500000000   0.2869512000000000  0.0032519500000000  0.3340677500000000   0.3589391200000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.3589391200000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.3589391200000000   0.0000000000000000  0.6410608799999999  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.6410608799999999   0.6410608799999999  0.0000000000000000  0.0000000000000000   0.1410608800000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.1410608800000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.1410608800000000   0.5000000000000000  0.8589391200000001  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.8589391200000001   0.0032519500000000  0.6659322500000000  0.7130487999999999   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.1553120500000000  0.1553120500000000  0.1553120500000000   0.8446879500000000  0.8446879500000000  0.1553120500000000   0.1553120500000000  0.8446879500000000  0.8446879500000000   0.8446879500000000  0.1553120500000000  0.8446879500000000   0.3446879500000000  0.3446879500000000  0.3446879500000000   0.6553120500000000  0.6553120500000000  0.3446879500000000   0.3446879500000000  0.6553120500000000  0.6553120500000000   0.6553120500000000  0.3446879500000000  0.6553120500000000   0.3403694700000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.3403694700000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.3403694700000000   0.0000000000000000  0.6596305300000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.6596305300000000   0.6596305300000000  0.5000000000000000  0.0000000000000000   0.1596305300000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.1596305300000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.1596305300000000   0.5000000000000000  0.8403694700000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.8403694700000000   0.8403694700000000  0.0000000000000000  0.5000000000000000vasp-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     2 0.000 0.000 0.000