# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/85fb57ac-cd95-4b23-a915-96f3e9049d1b/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 Pb3(ClO)2 / Pnma (62) / materials id 510030](https://mdr.nims.go.jp/datasets/d5fd2fcf-3548-4668-a5cb-0909628c75c0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     2 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>  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>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Pb O Cl   1.0    11.7707333799999994    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.8160955999999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.5334430000000001 Pb O Cl  12   8   8Direct   0.0826555500000000  0.2500000000000000  0.0805246300000000   0.9173444500000000  0.7500000000000000  0.9194753700000000   0.4173444500000000  0.7500000000000000  0.5805246300000000   0.5826555500000000  0.2500000000000000  0.4194753700000000   0.2811951400000000  0.2500000000000000  0.3630875500000000   0.7188048600000000  0.7500000000000000  0.6369124500000001   0.2188048600000000  0.7500000000000000  0.8630875500000000   0.7811951400000000  0.2500000000000000  0.1369124500000000   0.5592355000000000  0.2500000000000000  0.7985266200000000   0.4407645000000000  0.7500000000000000  0.2014733800000000   0.9407645000000000  0.7500000000000000  0.2985266200000000   0.0592355000000000  0.2500000000000000  0.7014733799999999   0.4211893700000000  0.9949239900000000  0.3855306600000000   0.5788106300000000  0.4949239900000000  0.6144693400000000   0.0788106300000000  0.0050760100000000  0.8855306600000000   0.9211893700000000  0.5050760100000000  0.1144693400000000   0.5788106300000000  0.0050760100000000  0.6144693400000000   0.4211893700000000  0.5050760100000000  0.3855306600000000   0.9211893700000000  0.9949239900000000  0.1144693400000000   0.0788106300000000  0.4949239900000000  0.8855306600000000   0.3670665300000000  0.2500000000000000  0.0826453000000000   0.6329334700000000  0.7500000000000000  0.9173547000000000   0.1329334700000000  0.7500000000000000  0.5826453000000000   0.8670665300000000  0.2500000000000000  0.4173547000000000   0.8076932900000000  0.2500000000000000  0.8103565100000000   0.1923067100000000  0.7500000000000000  0.1896434900000000   0.6923067100000000  0.7500000000000000  0.3103565100000000   0.3076932900000000  0.2500000000000000  0.6896434900000000vasp-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     2     3     2 0.000 0.000 0.000