# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9fcfe5c5-b78d-420f-81eb-8a96731d00c9/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 Cs3NaPb4 / Cmcm (63) / materials id 630851](https://mdr.nims.go.jp/datasets/1e8e69e5-eb86-4813-b33f-198534083bac)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  64</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 = 337.429300     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 Cs Na Pb   1.0     6.9519032699999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   17.4996912599999987   -0.0000000000000000     0.0000000000000000    0.0000000000000000   11.0208037900000004 Cs Na Pb  12   4  16Direct   0.0000000000000000  0.3869544600000000  0.5601380899999999   0.0000000000000000  0.3869544600000000  0.9398619100000000   0.5000000000000000  0.1130455400000000  0.4398619100000000   0.5000000000000000  0.1130455400000000  0.0601380900000000   0.0000000000000000  0.2349594100000000  0.2500000000000000   0.5000000000000000  0.2650405900000000  0.7500000000000000   0.5000000000000000  0.8869544600000000  0.5601380899999999   0.5000000000000000  0.8869544600000000  0.9398619100000000   0.0000000000000000  0.6130455400000000  0.4398619100000000   0.0000000000000000  0.6130455400000000  0.0601380900000000   0.5000000000000000  0.7349594100000000  0.2500000000000000   0.0000000000000000  0.7650405900000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7423124400000001  0.4499711400000000  0.2500000000000000   0.0000000000000000  0.1714919100000000  0.8873172200000000   0.0000000000000000  0.1714919100000000  0.6126827800000000   0.2423124400000000  0.0500288600000000  0.7500000000000000   0.7576875600000000  0.0500288600000000  0.7500000000000000   0.5000000000000000  0.3285080900000000  0.3873172200000000   0.2576875600000000  0.4499711400000000  0.2500000000000000   0.5000000000000000  0.3285080900000000  0.1126827800000000   0.2423124400000000  0.9499711400000000  0.2500000000000000   0.5000000000000000  0.6714919100000001  0.8873172200000000   0.5000000000000000  0.6714919100000001  0.6126827800000000   0.7423124400000001  0.5500288600000001  0.7500000000000000   0.2576875600000000  0.5500288600000001  0.7500000000000000   0.0000000000000000  0.8285080900000000  0.3873172200000000   0.7576875600000000  0.9499711400000000  0.2500000000000000   0.0000000000000000  0.8285080900000000  0.1126827800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     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     1     2 0.000 0.000 0.000