# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7b7c772b-586b-4b58-b493-aac7feca00fb/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 Pb3SO6 / Cmcm (63) / materials id 22577](https://mdr.nims.go.jp/datasets/f7316324-20cf-4877-97a4-fb97f0dbc6be)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  24</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 = 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 O S Pb   1.0    10.2663857800000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.8974296499999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.8914416699999999 O S Pb  24   4  12Direct   0.1200100500000000  0.5702536400000000  0.2500000000000000   0.8799899500000000  0.4297463600000000  0.7500000000000000   0.1200100500000000  0.4297463600000000  0.7500000000000000   0.8799899500000000  0.5702536400000000  0.2500000000000000   0.0000000000000000  0.7119178400000000  0.0427471500000000   0.0000000000000000  0.2880821600000000  0.5427471500000001   0.0000000000000000  0.2880821600000000  0.9572528500000000   0.0000000000000000  0.7119178400000000  0.4572528500000000   0.6417420000000000  0.5000000000000000  0.0000000000000000   0.3582580000000000  0.5000000000000000  0.5000000000000000   0.3582580000000000  0.5000000000000000  0.0000000000000000   0.6417420000000000  0.5000000000000000  0.5000000000000000   0.6200100500000000  0.0702536400000000  0.2500000000000000   0.3799899500000000  0.9297463600000000  0.7500000000000000   0.6200100500000000  0.9297463600000000  0.7500000000000000   0.3799899500000000  0.0702536400000000  0.2500000000000000   0.5000000000000000  0.2119178400000000  0.0427471500000000   0.5000000000000000  0.7880821600000000  0.5427471500000001   0.5000000000000000  0.7880821600000000  0.9572528500000000   0.5000000000000000  0.2119178400000000  0.4572528500000000   0.1417420000000000  0.0000000000000000  0.0000000000000000   0.8582580000000000  0.0000000000000000  0.5000000000000000   0.8582580000000000  0.0000000000000000  0.0000000000000000   0.1417420000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.3577081600000000  0.7500000000000000   0.0000000000000000  0.6422918399999999  0.2500000000000000   0.5000000000000000  0.8577081600000001  0.7500000000000000   0.5000000000000000  0.1422918400000000  0.2500000000000000   0.2388080500000000  0.5985064400000000  0.7500000000000000   0.7611919500000000  0.4014935600000000  0.2500000000000000   0.2388080500000000  0.4014935600000000  0.2500000000000000   0.7611919500000000  0.5985064400000000  0.7500000000000000   0.0000000000000000  0.8955839900000000  0.7500000000000000   0.0000000000000000  0.1044160100000000  0.2500000000000000   0.7388080500000000  0.0985064400000000  0.7500000000000000   0.2611919500000000  0.9014935600000000  0.2500000000000000   0.7388080500000000  0.9014935600000000  0.2500000000000000   0.2611919500000000  0.0985064400000000  0.7500000000000000   0.5000000000000000  0.3955839900000000  0.7500000000000000   0.5000000000000000  0.6044160100000000  0.2500000000000000vasp-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