# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1fb753b1-f9a3-4fc4-84dd-61a55c713a29/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 K2PbO3 / Pnma (62) / materials id 504935](https://mdr.nims.go.jp/datasets/cf53b3ad-b1d2-4e1f-9bbd-cb4e6f4d9d1b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  32</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  48</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Pb K O   1.0     6.0263821100000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.6446947699999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.9951083199999999 Pb K O   4   8  12Direct   0.7302172800000000  0.7500000000000000  0.8483858500000000   0.2302172800000000  0.7500000000000000  0.6516141500000000   0.7697827200000000  0.2500000000000000  0.3483858500000000   0.2697827200000000  0.2500000000000000  0.1516141500000000   0.7678411500000000  0.5860721000000000  0.3883107800000000   0.2678411500000000  0.9139279000000000  0.1116892200000000   0.7321588500000000  0.4139279000000000  0.8883107800000000   0.2321588500000000  0.0860721000000000  0.6116892199999999   0.2321588500000000  0.4139279000000000  0.6116892199999999   0.7321588500000000  0.0860721000000000  0.8883107800000000   0.2678411500000000  0.5860721000000000  0.1116892200000000   0.7678411500000000  0.9139279000000000  0.3883107800000000   0.9934298900000000  0.6160866700000001  0.7819386699999999   0.4934298900000000  0.8839133299999999  0.7180613300000001   0.5065701100000000  0.3839133300000000  0.2819386700000000   0.0065701100000000  0.1160866700000000  0.2180613300000000   0.0065701100000000  0.3839133300000000  0.2180613300000000   0.5065701100000000  0.1160866700000000  0.2819386700000000   0.4934298900000000  0.6160866700000001  0.7180613300000001   0.9934298900000000  0.8839133299999999  0.7819386699999999   0.1250921900000000  0.7500000000000000  0.3749173400000000   0.6250921899999999  0.7500000000000000  0.1250826600000000   0.3749078100000000  0.2500000000000000  0.8749173400000000   0.8749078100000001  0.2500000000000000  0.6250826600000000vasp-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     3     2     3 0.000 0.000 0.000