# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9c242e5e-6d77-4265-a433-50df925bf3ff/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 K4Nb11Al2O20F / I4/mmm (139) / materials id 557200](https://mdr.nims.go.jp/datasets/27c522a8-089c-40ee-8805-9a3b10adb5c4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  22</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>   4</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  40</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   2</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 Nb Al O F   1.0     8.8246251200000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.8246251200000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.7029592699999991 K Nb Al O F   8  22   4  40   2Direct   0.8077843400000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.6922156600000000  0.5000000000000000   0.5000000000000000  0.8077843400000000  0.0000000000000000   0.6922156600000000  0.0000000000000000  0.5000000000000000   0.3077843400000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.1922156600000000  0.0000000000000000   0.0000000000000000  0.3077843400000000  0.5000000000000000   0.1922156600000000  0.5000000000000000  0.0000000000000000   0.1616773000000000  0.8383227000000000  0.1625491500000000   0.8383227000000000  0.1616773000000000  0.1625491500000000   0.8383227000000000  0.8383227000000000  0.1625491500000000   0.3383227000000000  0.3383227000000000  0.3374508500000000   0.1616773000000000  0.1616773000000000  0.1625491500000000   0.6616773000000000  0.6616773000000000  0.3374508500000000   0.6616773000000000  0.3383227000000000  0.3374508500000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.3160732100000000   0.5000000000000000  0.5000000000000000  0.1839267900000000   0.3383227000000000  0.6616773000000000  0.3374508500000000   0.6616773000000000  0.3383227000000000  0.6625491500000000   0.3383227000000000  0.6616773000000000  0.6625491500000000   0.3383227000000000  0.3383227000000000  0.6625491500000000   0.8383227000000000  0.8383227000000000  0.8374508500000000   0.6616773000000000  0.6616773000000000  0.6625491500000000   0.1616773000000000  0.1616773000000000  0.8374508500000000   0.1616773000000000  0.8383227000000000  0.8374508500000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.8160732100000000   0.0000000000000000  0.0000000000000000  0.6839267900000000   0.8383227000000000  0.1616773000000000  0.8374508500000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.3344562400000000  0.6655437600000000  0.1740138600000000   0.1655437600000000  0.8344562400000000  0.3259861400000000   0.5000000000000000  0.1611469500000000  0.3341749900000000   0.5000000000000000  0.8388530500000000  0.3341749900000000   0.3344562400000000  0.3344562400000000  0.1740138600000000   0.8344562400000000  0.8344562400000000  0.3259861400000000   0.3302093100000000  0.3302093100000000  0.5000000000000000   0.1697906900000000  0.8302093100000000  0.0000000000000000   0.8344562400000000  0.1655437600000000  0.3259861400000000   0.3302093100000000  0.6697906900000000  0.5000000000000000   0.6655437600000000  0.3344562400000000  0.1740138600000000   0.1697906900000000  0.1697906900000000  0.0000000000000000   0.0000000000000000  0.6611469500000000  0.1658250100000000   0.6655437600000000  0.6655437600000000  0.1740138600000000   0.1655437600000000  0.1655437600000000  0.3259861400000000   0.8388530500000000  0.5000000000000000  0.3341749900000000   0.0000000000000000  0.3388530500000000  0.1658250100000000   0.1611469500000000  0.5000000000000000  0.3341749900000000   0.6611469500000000  0.0000000000000000  0.1658250100000000   0.3388530500000000  0.0000000000000000  0.1658250100000000   0.8344562400000000  0.1655437600000000  0.6740138600000001   0.6655437600000000  0.3344562400000000  0.8259861400000000   0.0000000000000000  0.6611469500000000  0.8341749899999999   0.0000000000000000  0.3388530500000000  0.8341749899999999   0.8344562400000000  0.8344562400000000  0.6740138600000001   0.3344562400000000  0.3344562400000000  0.8259861400000000   0.8302093100000000  0.8302093100000000  0.0000000000000000   0.6697906900000000  0.3302093100000000  0.5000000000000000   0.3344562400000000  0.6655437600000000  0.8259861400000000   0.8302093100000000  0.1697906900000000  0.0000000000000000   0.1655437600000000  0.8344562400000000  0.6740138600000001   0.6697906900000000  0.6697906900000000  0.5000000000000000   0.5000000000000000  0.1611469500000000  0.6658250100000001   0.1655437600000000  0.1655437600000000  0.6740138600000001   0.6655437600000000  0.6655437600000000  0.8259861400000000   0.3388530500000000  0.0000000000000000  0.8341749899999999   0.5000000000000000  0.8388530500000000  0.6658250100000001   0.6611469500000000  0.0000000000000000  0.8341749899999999   0.1611469500000000  0.5000000000000000  0.6658250100000001   0.8388530500000000  0.5000000000000000  0.6658250100000001   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  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