# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/52c08c2a-da8c-4952-9145-82707b96fb22/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 ZnH2SO5 / C2/c (15) / materials id 643066](https://mdr.nims.go.jp/datasets/608ec0d0-60ba-4f41-928f-90c3e192f556)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  32</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </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>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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 Zn H S O   1.0     6.6920866200000004    0.0000000000000000   -0.0724420000000000     0.0000000000000000    7.8275260900000001    0.0000000000000000    -3.2335593500000002    0.0000000000000000    6.7607071699999999 Zn H S O   4   8   4  20Direct   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.9050827299999999  0.4545217300000000  0.2933223300000000   0.5949172700000001  0.9545217300000000  0.2066776700000000   0.5949172700000001  0.0454782700000000  0.7066776699999999   0.9050827299999999  0.5454782700000000  0.7933223300000000   0.4050827300000000  0.9545217300000000  0.2933223300000000   0.0949172700000000  0.4545217300000000  0.2066776700000000   0.0949172700000000  0.5454782700000000  0.7066776699999999   0.4050827300000000  0.0454782700000000  0.7933223300000000   0.0000000000000000  0.9131006900000000  0.2500000000000000   0.5000000000000000  0.5868993100000000  0.7500000000000000   0.5000000000000000  0.4131006900000000  0.2500000000000000   0.0000000000000000  0.0868993100000000  0.7500000000000000   0.9871903700000000  0.8065110100000000  0.4064044400000000   0.0128096300000000  0.8065110100000000  0.0935955600000000   0.5128096300000000  0.6934889900000001  0.5935955600000000   0.4871903700000000  0.6934889900000001  0.9064044400000000   0.7972082400000000  0.0249439900000000  0.1626883500000000   0.7027917600000000  0.5249439900000000  0.3373116500000000   0.7027917600000000  0.4750560100000000  0.8373116500000000   0.7972082400000000  0.9750560100000000  0.6626883500000000   0.5000000000000000  0.8800284400000000  0.2500000000000000   0.0000000000000000  0.6199715600000000  0.7500000000000000   0.4871903700000000  0.3065110100000000  0.4064044400000000   0.5128096300000000  0.3065110100000000  0.0935955600000000   0.0128096300000000  0.1934889900000000  0.5935955600000000   0.9871903700000000  0.1934889900000000  0.9064044400000000   0.2972082400000000  0.5249439900000000  0.1626883500000000   0.2027917600000000  0.0249439900000000  0.3373116500000000   0.2027917600000000  0.9750560100000000  0.8373116500000000   0.2972082400000000  0.4750560100000000  0.6626883500000000   0.0000000000000000  0.3800284400000000  0.2500000000000000   0.5000000000000000  0.1199715600000000  0.7500000000000000vasp-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     3     3     3 0.000 0.000 0.000