# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/67a2e923-43de-416c-bbe0-0d212a738fb6/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 KBi / P2_1/c (14) / materials id 31104](https://mdr.nims.go.jp/datasets/10fd6749-9254-45e3-9553-ada78ac71cb2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  64</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 = 151.750300     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   1.0    14.2464840600000002    0.0000000000000000   -0.0334856700000000     0.0000000000000000    7.3092829100000003    0.0000000000000000    -5.3532501300000002    0.0000000000000000   12.2914644800000001 K Bi  16  16Direct   0.8452277300000000  0.1316219600000000  0.5564443600000000   0.1547722700000000  0.6316219599999999  0.9435556400000000   0.1547722700000000  0.8683780400000000  0.4435556400000000   0.8452277300000000  0.3683780400000000  0.0564443600000000   0.6564041500000000  0.4278357700000000  0.6943911700000001   0.3435958500000000  0.9278357699999999  0.8056088299999999   0.3435958500000000  0.5721642300000001  0.3056088300000000   0.6564041500000000  0.0721642300000000  0.1943911700000000   0.3977685100000000  0.2010582700000000  0.5370953700000001   0.6022314900000000  0.7010582700000000  0.9629046300000000   0.6022314900000000  0.7989417300000000  0.4629046300000000   0.3977685100000000  0.2989417300000000  0.0370953700000000   0.1163887700000000  0.3713344400000000  0.6400857099999999   0.8836112300000000  0.8713344400000000  0.8599142900000000   0.8836112300000000  0.6286655600000000  0.3599142900000000   0.1163887700000000  0.1286655600000000  0.1400857100000000   0.5773997100000000  0.2056913800000000  0.8890541000000000   0.4226002900000000  0.7056913800000000  0.6109458999999999   0.4226002900000000  0.7943086200000000  0.1109459000000000   0.5773997100000000  0.2943086200000000  0.3890541000000000   0.3894455600000000  0.4372221300000000  0.7693718899999999   0.6105544400000000  0.9372221300000000  0.7306281100000001   0.6105544400000000  0.5627778700000000  0.2306281100000000   0.3894455600000000  0.0627778700000000  0.2693718900000000   0.1149096100000000  0.1143001300000000  0.8676219400000000   0.8850903900000000  0.6143001299999999  0.6323780600000000   0.8850903900000000  0.8856998700000001  0.1323780600000000   0.1149096100000000  0.3856998700000000  0.3676219400000000   0.0695698400000000  0.8560289800000001  0.6761409899999999   0.9304301600000000  0.3560289800000000  0.8238590100000001   0.9304301600000000  0.1439710200000000  0.3238590100000000   0.0695698400000000  0.6439710199999999  0.1761409900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 151.750300     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     1     3     2 0.000 0.000 0.000