# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/62c7569e-958d-4bc4-8a96-bdb6448f1981/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 Pb2SO5 / C2/m (12) / materials id 21497](https://mdr.nims.go.jp/datasets/cb3e1703-fa37-4eac-9692-db56bcfb7c13)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  32</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    13.7282569900000002    0.0000000000000000    0.0029928100000000     0.0000000000000000    5.6590816899999998    0.0000000000000000    -2.9696391499999999    0.0000000000000000    6.3835046499999999 O S Pb  20   4   8Direct   0.5000000000000000  0.2470906700000000  0.0000000000000000   0.5000000000000000  0.7529093300000000  0.0000000000000000   0.7133561800000000  0.0000000000000000  0.2895748100000000   0.7866438200000000  0.5000000000000000  0.7104251900000000   0.6438274800000000  0.2855016400000000  0.7516977400000000   0.8561725200000000  0.7855016400000000  0.2483022600000000   0.8946973700000000  0.0000000000000000  0.5732177600000000   0.6053026300000000  0.5000000000000000  0.4267822400000000   0.6438274800000000  0.7144983600000000  0.7516977400000000   0.8561725200000000  0.2144983600000000  0.2483022600000000   0.0000000000000000  0.7470906700000000  0.0000000000000000   0.0000000000000000  0.2529093300000000  0.0000000000000000   0.2133561800000000  0.5000000000000000  0.2895748100000000   0.2866438200000000  0.0000000000000000  0.7104251900000000   0.1438274800000000  0.7855016400000000  0.7516977400000000   0.3561725200000000  0.2855016400000000  0.2483022600000000   0.3946973700000000  0.5000000000000000  0.5732177600000000   0.1053026300000000  0.0000000000000000  0.4267822400000000   0.1438274800000000  0.2144983600000000  0.7516977400000000   0.3561725200000000  0.7144983600000000  0.2483022600000000   0.8306655400000000  0.0000000000000000  0.3421944500000000   0.6693344600000000  0.5000000000000000  0.6578055500000000   0.3306655400000000  0.5000000000000000  0.3421944500000000   0.1693344600000000  0.0000000000000000  0.6578055500000000   0.5253309900000001  0.0000000000000000  0.2734048200000000   0.9746690099999999  0.5000000000000000  0.7265951800000000   0.6467643000000001  0.5000000000000000  0.1039009300000000   0.8532357000000000  0.0000000000000000  0.8960990700000000   0.0253309900000000  0.5000000000000000  0.2734048200000000   0.4746690100000000  0.0000000000000000  0.7265951800000000   0.1467643000000000  0.0000000000000000  0.1039009300000000   0.3532357000000000  0.5000000000000000  0.8960990700000000vasp-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     3 0.000 0.000 0.000