# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a858b636-7bce-4ff0-b6dc-444bc704d9ff/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 K(BH)3 / Fm-3m (225) / materials id 23950](https://mdr.nims.go.jp/datasets/84778690-ca67-4ce2-8fb7-52a9af89575e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>   8</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 414.198200     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 H B K   1.0     8.7187952600000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.7187952600000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.7187952600000003 H B K  24  24   8Direct   0.0000000000000000  0.0000000000000000  0.7208622700000000   0.2208622700000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.7791377300000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2791377300000000   0.7791377300000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.2208622700000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2208622700000000   0.2208622700000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.2791377300000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7791377300000000   0.7791377300000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.7208622700000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2208622700000000   0.7208622700000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.7791377300000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7791377300000000   0.2791377300000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.2208622700000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.7208622700000000   0.7208622700000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.2791377300000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2791377300000000   0.2791377300000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.7208622700000000  0.5000000000000000   0.3600685300000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.8600685299999999   0.0000000000000000  0.6399314700000001  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.1399314700000000   0.6399314700000001  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.3600685300000000  0.5000000000000000   0.3600685300000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.3600685300000000   0.0000000000000000  0.1399314700000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.6399314700000001   0.6399314700000001  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.8600685299999999  0.0000000000000000   0.8600685299999999  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.3600685300000000   0.5000000000000000  0.6399314700000001  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.6399314700000001   0.1399314700000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.3600685300000000  0.0000000000000000   0.8600685299999999  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.8600685299999999   0.5000000000000000  0.1399314700000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.1399314700000000   0.1399314700000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.8600685299999999  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 414.198200     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