# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/77d051d6-b3fc-44e9-9471-d18831eeb716/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 Cu2SO4 / Fddd (70) / materials id 28491](https://mdr.nims.go.jp/datasets/4c12dcbb-5453-4e1b-a0f8-20b0b3aafe1c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</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>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 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 Cu   1.0     4.3409064300000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.8346603300000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.6143718299999996 O S Cu  32   8  16Direct   0.5554226400000000  0.6714315600000000  0.8104464700000000   0.5554226400000000  0.8285684400000000  0.6895535300000000   0.9445773600000000  0.6714315600000000  0.6895535300000000   0.9445773600000000  0.8285684400000000  0.8104464700000000   0.1945773600000000  0.5785684400000000  0.9395535300000000   0.1945773600000000  0.4214315600000000  0.0604464700000000   0.8054226400000000  0.4214315600000000  0.9395535300000000   0.8054226400000000  0.5785684400000000  0.0604464700000000   0.5554226400000000  0.1714315600000000  0.3104464700000000   0.5554226400000000  0.3285684400000000  0.1895535300000000   0.9445773600000000  0.1714315600000000  0.1895535300000000   0.9445773600000000  0.3285684400000000  0.3104464700000000   0.1945773600000000  0.0785684400000000  0.4395535300000000   0.1945773600000000  0.9214315600000000  0.5604464700000000   0.8054226400000000  0.9214315600000000  0.4395535300000000   0.8054226400000000  0.0785684400000000  0.5604464700000000   0.0554226400000000  0.6714315600000000  0.3104464700000000   0.0554226400000000  0.8285684400000000  0.1895535300000000   0.4445773600000000  0.6714315600000000  0.1895535300000000   0.4445773600000000  0.8285684400000000  0.3104464700000000   0.6945773600000000  0.5785684400000000  0.4395535300000000   0.6945773600000000  0.4214315600000000  0.5604464700000000   0.3054226400000000  0.4214315600000000  0.4395535300000000   0.3054226400000000  0.5785684400000000  0.5604464700000000   0.0554226400000000  0.1714315600000000  0.8104464700000000   0.0554226400000000  0.3285684400000000  0.6895535300000000   0.4445773600000000  0.1714315600000000  0.6895535300000000   0.4445773600000000  0.3285684400000000  0.8104464700000000   0.6945773600000000  0.0785684400000000  0.9395535300000000   0.6945773600000000  0.9214315600000000  0.0604464700000000   0.3054226400000000  0.9214315600000000  0.9395535300000000   0.3054226400000000  0.0785684400000000  0.0604464700000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.9459560800000000   0.7500000000000000  0.7500000000000000  0.0540439200000000   0.5000000000000000  0.5000000000000000  0.8040439200000000   0.0000000000000000  0.5000000000000000  0.6959560800000000   0.2500000000000000  0.2500000000000000  0.4459560800000000   0.7500000000000000  0.2500000000000000  0.5540439200000000   0.5000000000000000  0.0000000000000000  0.3040439200000000   0.0000000000000000  0.0000000000000000  0.1959560800000000   0.7500000000000000  0.7500000000000000  0.4459560800000000   0.2500000000000000  0.7500000000000000  0.5540439200000000   0.0000000000000000  0.5000000000000000  0.3040439200000000   0.5000000000000000  0.5000000000000000  0.1959560800000000   0.7500000000000000  0.2500000000000000  0.9459560800000000   0.2500000000000000  0.2500000000000000  0.0540439200000000   0.0000000000000000  0.0000000000000000  0.8040439200000000   0.5000000000000000  0.0000000000000000  0.6959560800000000vasp-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     4     2     1 0.000 0.000 0.000