# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dd22d9b8-d77f-4a2e-ba0f-9e275b646ad9/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 / C2/m (12) / materials id 863367](https://mdr.nims.go.jp/datasets/a43249f2-e25b-4841-8a20-8d014a56452d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  24</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  72</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 Bi O   1.0    14.0054675900000003    0.0000000000000000    0.0236202400000000     0.0000000000000000   10.1877674700000007    0.0000000000000000    -6.9718893399999997    0.0000000000000000    7.2475712500000000 K Bi O  12  12  36Direct   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.1505529100000000  0.1658313200000000  0.3071212500000000   0.1505529100000000  0.8341686800000000  0.3071212500000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.3494470900000000  0.3341686800000000  0.6928787500000000   0.3494470900000000  0.6658313200000000  0.6928787500000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.6505529100000000  0.6658313200000000  0.3071212500000000   0.6505529100000000  0.3341686800000000  0.3071212500000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.8494470900000000  0.8341686800000000  0.6928787500000000   0.8494470900000000  0.1658313200000000  0.6928787500000000   0.0000000000000000  0.6587923600000001  0.5000000000000000   0.9982096499999999  0.5000000000000000  0.1581968100000000   0.1591047600000000  0.0000000000000000  0.6602439600000001   0.3408952400000000  0.5000000000000000  0.3397560400000000   0.5000000000000000  0.8412076400000000  0.5000000000000000   0.5017903500000001  0.0000000000000000  0.8418031900000000   0.5000000000000000  0.1587923600000000  0.5000000000000000   0.4982096500000000  0.0000000000000000  0.1581968100000000   0.6591047600000000  0.5000000000000000  0.6602439600000001   0.8408952400000000  0.0000000000000000  0.3397560400000000   0.0000000000000000  0.3412076400000000  0.5000000000000000   0.0017903500000000  0.5000000000000000  0.8418031900000000   0.8359937800000000  0.7879717200000000  0.3432955900000000   0.4944918900000000  0.5000000000000000  0.6363577000000000   0.0055081100000000  0.0000000000000000  0.3636423000000000   0.0000000000000000  0.6402237000000000  0.0000000000000000   0.0000000000000000  0.3597763000000000  0.0000000000000000   0.9972322900000000  0.6645504500000000  0.2840955900000000   0.9972322900000000  0.3354495500000000  0.2840955900000000   0.1640062200000000  0.7879717200000000  0.6567044100000000   0.2154836300000000  0.5000000000000000  0.0506704000000000   0.2106517600000000  0.5000000000000000  0.3786515500000000   0.2893482400000000  0.0000000000000000  0.6213484499999999   0.2845163700000000  0.0000000000000000  0.9493296000000000   0.3359937800000000  0.7120282800000000  0.3432955900000000   0.3596872400000000  0.0000000000000000  0.3694080600000000   0.5027677100000000  0.8354495500000000  0.7159044100000000   0.5027677100000000  0.1645504500000000  0.7159044100000000   0.1403127600000000  0.5000000000000000  0.6305919400000000   0.6640062200000000  0.7120282800000000  0.6567044100000000   0.3359937800000000  0.2879717200000000  0.3432955900000000   0.9944918900000000  0.0000000000000000  0.6363577000000000   0.5055081100000001  0.5000000000000000  0.3636423000000000   0.5000000000000000  0.1402237000000000  0.0000000000000000   0.5000000000000000  0.8597763000000000  0.0000000000000000   0.4972322900000000  0.1645504500000000  0.2840955900000000   0.4972322900000000  0.8354495500000000  0.2840955900000000   0.6640062200000000  0.2879717200000000  0.6567044100000000   0.7154836300000000  0.0000000000000000  0.0506704000000000   0.7106517600000000  0.0000000000000000  0.3786515500000000   0.7893482400000000  0.5000000000000000  0.6213484499999999   0.7845163700000000  0.5000000000000000  0.9493296000000000   0.8359937800000000  0.2120282800000000  0.3432955900000000   0.8596872400000000  0.5000000000000000  0.3694080600000000   0.0027677100000000  0.3354495500000000  0.7159044100000000   0.0027677100000000  0.6645504500000000  0.7159044100000000   0.6403127600000000  0.0000000000000000  0.6305919400000000   0.1640062200000000  0.2120282800000000  0.6567044100000000vasp-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     3 0.000 0.000 0.000