# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7e7d6aff-650a-46a4-ae14-7268e00023cc/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 / P3m1 (156) / materials id 567178](https://mdr.nims.go.jp/datasets/04ed7c1b-a900-43ba-ae5c-9e06fc0574e5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     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>  48</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  96</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     4.5253150599999996    0.0000000000000000    0.0000000000000000    -2.2626575299999998    3.9190377999999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   20.9913105900000012 Pb I   3   6Direct   0.0000000000000000  0.0000000000000000  0.6666419000000000   0.3333333300000000  0.6666666700000000  0.3329577100000000   0.3333333300000000  0.6666666700000000  0.0004062200000000   0.6666666700000000  0.3333333300000000  0.4219137800000000   0.6666666700000000  0.3333333300000000  0.0894357600000000   0.3333333300000000  0.6666666700000000  0.5776400600000000   0.0000000000000000  0.0000000000000000  0.9114334300000000   0.0000000000000000  0.0000000000000000  0.2439422800000000   0.6666666700000000  0.3333333300000000  0.7556288300000000vasp-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