# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5dd821d8-78e4-46c9-b357-93ab3f226223/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 PbCl2 / Pnma (62) / materials id 23291](https://mdr.nims.go.jp/datasets/cf6cd526-6049-44b8-a520-e30d13f8a11f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  48</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 = 341.213600     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 = 341.213600     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 Cl Pb   1.0     7.5201703799999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.4775372800000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.0414592799999998 Cl Pb   8   4Direct   0.9820652000000000  0.2500000000000000  0.3398979700000000   0.0179348000000000  0.7500000000000000  0.6601020300000000   0.4820652000000000  0.2500000000000000  0.1601020300000000   0.5179347999999999  0.7500000000000000  0.8398979700000000   0.1416190300000000  0.7500000000000000  0.0781153100000000   0.8583809700000000  0.2500000000000000  0.9218846900000000   0.6416190300000000  0.7500000000000000  0.4218846900000000   0.3583809700000000  0.2500000000000000  0.5781153100000000   0.7628523000000000  0.2500000000000000  0.5951971200000000   0.2371477000000000  0.7500000000000000  0.4048028800000000   0.2628523000000000  0.2500000000000000  0.9048028800000000   0.7371477000000000  0.7500000000000000  0.0951971200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     4     2 0.000 0.000 0.000