# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/797df2d4-21df-4d99-99a1-a364dd1b9130/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 K9U6BiO24 / Pm-3m (221) / materials id 558206](https://mdr.nims.go.jp/datasets/9f6d09b3-39fb-4478-88c6-8d0aae3a5748)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   9</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   6</c><c>U </c><c>    238.02900000</c><c>     14.00000000</c><c>  PAW_PBE U 06Sep2000                   </c></rc>    <rc><c>   1</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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 U Bi O   1.0     8.6784712000000006    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.6784712000000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.6784712000000006 K U Bi O   9   6   1  24Direct   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2518884500000000  0.2518884500000000  0.2518884500000000   0.7481115500000000  0.7481115500000000  0.2518884500000000   0.2518884500000000  0.7481115500000000  0.7481115500000000   0.7481115500000000  0.7481115500000000  0.7481115500000000   0.7481115500000000  0.2518884500000000  0.7481115500000000   0.2518884500000000  0.7481115500000000  0.2518884500000000   0.7481115500000000  0.2518884500000000  0.2518884500000000   0.2518884500000000  0.2518884500000000  0.7481115500000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7843617800000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.7548362399999999  0.5000000000000000   0.5000000000000000  0.2156382200000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7548362399999999   0.0000000000000000  0.0000000000000000  0.7311710200000000   0.5000000000000000  0.0000000000000000  0.7548362399999999   0.5000000000000000  0.7843617800000000  0.5000000000000000   0.7548362399999999  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.2688289800000000   0.2451637600000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2451637600000000   0.0000000000000000  0.5000000000000000  0.2451637600000000   0.2156382200000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.2451637600000000  0.0000000000000000   0.0000000000000000  0.2688289800000000  0.0000000000000000   0.0000000000000000  0.7311710200000000  0.0000000000000000   0.5000000000000000  0.7548362399999999  0.0000000000000000   0.2688289800000000  0.0000000000000000  0.0000000000000000   0.7548362399999999  0.0000000000000000  0.5000000000000000   0.2451637600000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7843617800000000   0.0000000000000000  0.2451637600000000  0.5000000000000000   0.7311710200000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.2156382200000000vasp-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