# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9e9ebd45-4bb0-459c-ae51-72b03c846828/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 Na6PbO5 / Cmcm (63) / materials id 557401](https://mdr.nims.go.jp/datasets/d4450c03-898d-4e08-853b-1e20ea640173)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  40</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 Na Pb O   1.0    10.6799856999999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.7052438199999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.9354357400000008 Na Pb O  24   4  20Direct   0.5000000000000000  0.8206045800000000  0.9401728900000000   0.5000000000000000  0.8206045800000000  0.5598271100000001   0.5000000000000000  0.1793954200000000  0.4401728900000000   0.7980524600000000  0.6316479900000000  0.2500000000000000   0.7808863200000000  0.0000000000000000  0.0000000000000000   0.7019475399999999  0.1316479900000000  0.2500000000000000   0.7191136800000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.1793954200000000  0.0598271100000000   0.7980524600000000  0.3683520100000000  0.7500000000000000   0.7191136800000000  0.5000000000000000  0.0000000000000000   0.7808863200000000  0.0000000000000000  0.5000000000000000   0.7019475399999999  0.8683520100000000  0.7500000000000000   0.0000000000000000  0.3206045800000000  0.9401728900000000   0.0000000000000000  0.3206045800000000  0.5598271100000001   0.0000000000000000  0.6793954200000001  0.4401728900000000   0.2980524600000000  0.1316479900000000  0.2500000000000000   0.2808863200000000  0.5000000000000000  0.0000000000000000   0.2019475400000000  0.6316479900000000  0.2500000000000000   0.2191136800000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.6793954200000001  0.0598271100000000   0.2980524600000000  0.8683520100000000  0.7500000000000000   0.2191136800000000  0.0000000000000000  0.0000000000000000   0.2808863200000000  0.5000000000000000  0.5000000000000000   0.2019475400000000  0.3683520100000000  0.7500000000000000   0.5000000000000000  0.7072491800000000  0.2500000000000000   0.5000000000000000  0.2927508200000000  0.7500000000000000   0.0000000000000000  0.2072491800000000  0.2500000000000000   0.0000000000000000  0.7927508200000000  0.7500000000000000   0.5000000000000000  0.6658787700000000  0.7500000000000000   0.6393602500000000  0.8050638500000000  0.1138890600000000   0.8606397500000000  0.3050638500000000  0.3861109400000000   0.6393602500000000  0.8050638500000000  0.3861109400000000   0.8606397500000000  0.6949361500000000  0.6138890600000000   0.8606397500000000  0.6949361500000000  0.8861109400000000   0.8606397500000000  0.3050638500000000  0.1138890600000000   0.6393602500000000  0.1949361500000000  0.8861109400000000   0.5000000000000000  0.3341212300000000  0.2500000000000000   0.6393602500000000  0.1949361500000000  0.6138890600000000   0.0000000000000000  0.1658787700000000  0.7500000000000000   0.1393602500000000  0.3050638500000000  0.1138890600000000   0.3606397500000000  0.8050638500000000  0.3861109400000000   0.1393602500000000  0.3050638500000000  0.3861109400000000   0.3606397500000000  0.1949361500000000  0.6138890600000000   0.3606397500000000  0.1949361500000000  0.8861109400000000   0.3606397500000000  0.8050638500000000  0.1138890600000000   0.1393602500000000  0.6949361500000000  0.8861109400000000   0.0000000000000000  0.8341212300000000  0.2500000000000000   0.1393602500000000  0.6949361500000000  0.6138890600000000vasp-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     3     2 0.000 0.000 0.000