# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0bc90a2c-4047-4e88-9189-07be9637fb85/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 Pb(NO3)2 / Pa-3 (205) / materials id 20820](https://mdr.nims.go.jp/datasets/c9c1ed18-40c9-49d3-856d-357126cc0c8d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   4</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </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 N O Pb   1.0     7.8245395799999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.8245395799999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.8245395799999997 N O Pb   8  24   4Direct   0.8417938700000001  0.8417938700000001  0.8417938700000001   0.8417938700000001  0.6582061299999999  0.3417938700000000   0.6582061299999999  0.3417938700000000  0.8417938700000001   0.3417938700000000  0.8417938700000001  0.6582061299999999   0.1582061300000000  0.1582061300000000  0.1582061300000000   0.6582061299999999  0.1582061300000000  0.3417938700000000   0.3417938700000000  0.6582061299999999  0.1582061300000000   0.1582061300000000  0.3417938700000000  0.6582061299999999   0.2707350900000000  0.7811616200000000  0.5266905200000001   0.7188383800000000  0.4733094800000000  0.7707350900000001   0.7292649099999999  0.2811616200000000  0.9733094799999999   0.7707350900000001  0.7188383800000000  0.4733094800000000   0.7707350900000001  0.7811616200000000  0.9733094799999999   0.9733094799999999  0.7707350900000001  0.7811616200000000   0.7811616200000000  0.9733094799999999  0.7707350900000001   0.7188383800000000  0.0266905200000000  0.2707350900000000   0.4733094800000000  0.7292649099999999  0.2188383800000000   0.2188383800000000  0.4733094800000000  0.7292649099999999   0.5266905200000001  0.2292649100000000  0.2811616200000000   0.0266905200000000  0.2707350900000000  0.7188383800000000   0.2811616200000000  0.5266905200000001  0.2292649100000000   0.2707350900000000  0.7188383800000000  0.0266905200000000   0.2292649100000000  0.2811616200000000  0.5266905200000001   0.7292649099999999  0.2188383800000000  0.4733094800000000   0.2292649100000000  0.2188383800000000  0.0266905200000000   0.0266905200000000  0.2292649100000000  0.2188383800000000   0.2188383800000000  0.0266905200000000  0.2292649100000000   0.2811616200000000  0.9733094799999999  0.7292649099999999   0.5266905200000001  0.2707350900000000  0.7811616200000000   0.7811616200000000  0.5266905200000001  0.2707350900000000   0.4733094800000000  0.7707350900000001  0.7188383800000000   0.9733094799999999  0.7292649099999999  0.2811616200000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-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     3     3 0.000 0.000 0.000