# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5b6f436e-3ac6-43a1-a50a-1415e3b6df33/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 PbI2 / R-3m (166) / materials id 640058](https://mdr.nims.go.jp/datasets/f1344add-6a08-4820-8ed3-d83ef243630f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  72</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 309.185500     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 = 309.185500     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 Pb I   1.0     4.5253820200000003    0.0000000000000000    0.0000000000000000    -2.2626910100000002    3.9190958000000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   62.9343813699999970 Pb I   9  18Direct   0.0000000000000000  0.0000000000000000  0.5554257300000001   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.0000000000000000  0.0000000000000000  0.4445742700000000   0.6666666700000000  0.3333333300000000  0.8887590600000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.6666666700000000  0.3333333300000000  0.7779076000000000   0.3333333300000000  0.6666666700000000  0.2220924000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.1112409400000000   0.0000000000000000  0.0000000000000000  0.6369801800000000   0.0000000000000000  0.0000000000000000  0.3630198200000000   0.3333333300000000  0.6666666700000000  0.5257371199999998   0.6666666700000000  0.3333333300000000  0.4742628800000000   0.3333333300000000  0.6666666700000000  0.4149049900000000   0.6666666700000000  0.3333333300000000  0.5850950100000001   0.6666666700000000  0.3333333300000000  0.9703135100000000   0.6666666700000000  0.3333333300000000  0.6963531600000000   0.0000000000000000  0.0000000000000000  0.8590704500000000   0.3333333300000000  0.6666666700000000  0.8075962100000000   0.0000000000000000  0.0000000000000000  0.7482383200000000   0.3333333300000000  0.6666666700000000  0.9184283400000000   0.3333333300000000  0.6666666700000000  0.3036468400000000   0.3333333300000000  0.6666666700000000  0.0296864900000000   0.6666666700000000  0.3333333300000000  0.1924037900000000   0.0000000000000000  0.0000000000000000  0.1409295500000000   0.6666666700000000  0.3333333300000000  0.0815716600000000   0.0000000000000000  0.0000000000000000  0.2517616800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 309.185500     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     5     5     1 0.000 0.000 0.000