# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/528ccb80-a874-4c41-9150-3b7297fce67e/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 Na2PbO2 / Pbcn (60) / materials id 27622](https://mdr.nims.go.jp/datasets/e350b0f0-d7cb-4b4f-845c-c516949f0afb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</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 O Na Pb   1.0    16.8459785099999984    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.9028477600000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.9507878200000004 O Na Pb  16  16   8Direct   0.0863683800000000  0.1469348700000000  0.5637555500000000   0.4136316200000000  0.3530651300000000  0.0637555500000000   0.9136316200000000  0.1469348700000000  0.9362444500000000   0.5863683800000000  0.3530651300000000  0.4362444500000000   0.9136316200000000  0.8530651300000001  0.4362444500000000   0.5863683800000000  0.6469348699999999  0.9362444500000000   0.0863683800000000  0.8530651300000001  0.0637555500000000   0.4136316200000000  0.6469348699999999  0.5637555500000000   0.5971113299999999  0.1028646400000000  0.8902783600000000   0.9028886700000001  0.3971353600000000  0.3902783600000000   0.5971113299999999  0.8971353600000000  0.3902783600000000   0.9028886700000001  0.6028646400000000  0.8902783600000000   0.4028886700000000  0.8971353600000000  0.1097216400000000   0.0971113300000000  0.6028646400000000  0.6097216400000001   0.4028886700000000  0.1028646400000000  0.6097216400000001   0.0971113300000000  0.3971353600000000  0.1097216400000000   0.3632007200000000  0.6266137600000000  0.9164585199999999   0.1367992800000000  0.8733862400000000  0.4164585200000000   0.6367992800000000  0.6266137600000000  0.5835414800000001   0.8632007200000000  0.8733862400000000  0.0835414800000000   0.6367992800000000  0.3733862400000000  0.0835414800000000   0.8632007200000000  0.1266137600000000  0.5835414800000001   0.3632007200000000  0.3733862400000000  0.4164585200000000   0.1367992800000000  0.1266137600000000  0.9164585199999999   0.5000000000000000  0.1220342700000000  0.2500000000000000   0.0000000000000000  0.3779657300000000  0.7500000000000000   0.5000000000000000  0.3713751000000000  0.7500000000000000   0.0000000000000000  0.1286249000000000  0.2500000000000000   0.5000000000000000  0.6286248999999999  0.2500000000000000   0.0000000000000000  0.8713751000000001  0.7500000000000000   0.5000000000000000  0.8779657300000000  0.7500000000000000   0.0000000000000000  0.6220342700000000  0.2500000000000000   0.3371692600000000  0.1349508000000000  0.9324832300000000   0.1628307400000000  0.3650492000000000  0.4324832300000000   0.6628307400000000  0.1349508000000000  0.5675167700000000   0.8371692600000000  0.3650492000000000  0.0675167700000000   0.6628307400000000  0.8650492000000000  0.0675167700000000   0.8371692600000000  0.6349507999999999  0.5675167700000000   0.3371692600000000  0.8650492000000000  0.4324832300000000   0.1628307400000000  0.6349507999999999  0.9324832300000000vasp-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     1     3     3 0.000 0.000 0.000