# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2adf2516-d75a-427a-97b9-4ba9209da236/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(PSe3)2 / P2_1 (4) / materials id 568802](https://mdr.nims.go.jp/datasets/d214a08f-d4e3-4d77-8597-53859c7cdb67)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     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>   8</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 331.552000     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 331.552000     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell K Bi P Se   1.0     6.8729927899999996    0.0000000000000000   -0.0304172000000000     0.0000000000000000    7.5199618099999999    0.0000000000000000    -0.3466159900000000    0.0000000000000000   10.3358279500000005 K Bi P Se   2   2   4  12Direct   0.6991868999999999  0.9524202500000000  0.4977194300000000   0.3008131000000000  0.4524202500000000  0.5022805699999999   0.7873569300000001  0.7304170200000000  0.9865414500000000   0.2126430700000000  0.2304170200000000  0.0134585500000000   0.6870729500000000  0.2450728800000000  0.8255595300000000   0.3129270500000000  0.7450728799999999  0.1744404700000000   0.2042378000000000  0.9710492400000000  0.2949449500000000   0.7957622000000000  0.4710492400000000  0.7050550500000000   0.6460578699999999  0.3674468400000000  0.0206055300000000   0.1776488100000000  0.8853934200000000  0.4909579100000000   0.9284492700000000  0.0480160500000000  0.8242374600000000   0.4223518700000000  0.1792851600000000  0.2661063500000000   0.5875195700000000  0.6471394500000001  0.2590624600000000   0.5776481300000000  0.6792851600000001  0.7338936500000000   0.0626482900000000  0.5602596900000000  0.8177483700000000   0.9373517099999999  0.0602596900000000  0.1822516300000000   0.8223511900000000  0.3853934200000000  0.5090420900000000   0.3539421300000000  0.8674468399999999  0.9793944700000000   0.0715507300000000  0.5480160500000000  0.1757625400000000   0.4124804300000000  0.1471394500000000  0.7409375400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 331.552000     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     3     3     2 0.000 0.000 0.000