# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/77c10ac3-43a9-4038-b481-7d9b61cf0524/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 As3Pb5ClO9 / P6_3/m (176) / materials id 510724](https://mdr.nims.go.jp/datasets/6261e9ad-ae42-487c-8799-411320e89b86)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  20</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  12</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  36</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   4</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/POSCAR-unitcell Pb As O Cl   1.0    10.3580803400000008    0.0000000000000000    0.0000000000000000    -5.1790401700000004    8.9703607000000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.9444664700000001 Pb As O Cl  10   6  18   2Direct   0.3333333300000000  0.6666666700000000  0.9933454700000000   0.6666666700000000  0.3333333300000000  0.4933454700000000   0.6666666700000000  0.3333333300000000  0.0066545300000000   0.3333333300000000  0.6666666700000000  0.5066545300000000   0.2648338800000000  0.0384763300000000  0.2500000000000000   0.2263575500000000  0.2648338800000000  0.7500000000000000   0.0384763300000000  0.7736424500000000  0.7500000000000000   0.9615236700000001  0.2263575500000000  0.2500000000000000   0.7736424500000000  0.7351661199999999  0.2500000000000000   0.7351661199999999  0.9615236700000001  0.7500000000000000   0.4155257500000000  0.4014681300000000  0.2500000000000000   0.0140576100000000  0.4155257500000000  0.7500000000000000   0.4014681300000000  0.9859423899999999  0.7500000000000000   0.5985318700000000  0.0140576100000000  0.2500000000000000   0.9859423899999999  0.5844742500000000  0.2500000000000000   0.5844742500000000  0.5985318700000000  0.7500000000000000   0.6146216099999999  0.4658554700000000  0.2500000000000000   0.1487661300000000  0.6146216099999999  0.7500000000000000   0.4658554700000000  0.8512338699999999  0.7500000000000000   0.5341445300000001  0.1487661300000000  0.2500000000000000   0.8512338699999999  0.3853783900000000  0.2500000000000000   0.3853783900000000  0.5341445300000001  0.7500000000000000   0.3726326800000000  0.2772303600000000  0.0553967000000000   0.0954023200000000  0.3726326800000000  0.5553967000000000   0.2772303600000000  0.9045976800000000  0.5553967000000000   0.7227696400000000  0.0954023200000000  0.0553967000000000   0.9045976800000000  0.6273673200000001  0.0553967000000000   0.6273673200000001  0.7227696400000000  0.5553967000000000   0.6273673200000001  0.7227696400000000  0.9446033000000000   0.9045976800000000  0.6273673200000001  0.4446033000000000   0.7227696400000000  0.0954023200000000  0.4446033000000000   0.2772303600000000  0.9045976800000000  0.9446033000000000   0.0954023200000000  0.3726326800000000  0.9446033000000000   0.3726326800000000  0.2772303600000000  0.4446033000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000vasp-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     2     3 0.000 0.000 0.000