# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c895b4cd-efa3-48a4-8b94-8d7c56097e56/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 PbO / Pbcm (57) / materials id 20878](https://mdr.nims.go.jp/datasets/b6ebd37d-2db1-4e84-bd23-a7ac956f39ad)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     4     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  72</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/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 O Pb   1.0     5.9148010099999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.5215154000000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.7155281999999996 O Pb   4   4Direct   0.8633287800000000  0.9089814000000001  0.7500000000000000   0.1366712200000000  0.0910186000000000  0.2500000000000000   0.1366712200000000  0.4089814000000000  0.7500000000000000   0.8633287800000000  0.5910185999999999  0.2500000000000000   0.2302369200000000  0.0107087800000000  0.7500000000000000   0.7697630799999999  0.9892912200000000  0.2500000000000000   0.7697630799999999  0.5107087800000000  0.7500000000000000   0.2302369200000000  0.4892912200000000  0.2500000000000000vasp-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     4 0.000 0.000 0.000