# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/18386fa4-5fa1-4cc0-a8e4-9e32172d1c0e/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 ZnAg2P2O7 / P4_2/mnm (136) / materials id 16102](https://mdr.nims.go.jp/datasets/b852cb26-2bf4-451f-a1b3-066d6effbc79)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  28</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   4</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </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 P Zn Ag   1.0     7.7704673499999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.7704673499999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.2896879600000002 O P Zn Ag  28   8   4   8Direct   0.3085319100000000  0.0805717700000000  0.1455438600000000   0.6914680900000000  0.9194282300000000  0.1455438600000000   0.0805717700000000  0.3085319100000000  0.8544561400000000   0.5805717699999999  0.1914680900000000  0.6455438600000001   0.4194282300000000  0.8085319100000000  0.6455438600000001   0.1914680900000000  0.5805717699999999  0.3544561400000000   0.8085319100000000  0.4194282300000000  0.3544561400000000   0.9194282300000000  0.6914680900000000  0.8544561400000000   0.6914680900000000  0.9194282300000000  0.8544561400000000   0.3085319100000000  0.0805717700000000  0.8544561400000000   0.9194282300000000  0.6914680900000000  0.1455438600000000   0.4194282300000000  0.8085319100000000  0.3544561400000000   0.5805717699999999  0.1914680900000000  0.3544561400000000   0.8085319100000000  0.4194282300000000  0.6455438600000001   0.1914680900000000  0.5805717699999999  0.6455438600000001   0.0805717700000000  0.3085319100000000  0.1455438600000000   0.8651214300000000  0.8651214300000000  0.6442273900000000   0.1348785700000000  0.1348785700000000  0.6442273900000000   0.8651214300000000  0.8651214300000000  0.3557726100000000   0.3651214300000000  0.6348785699999999  0.1442273900000000   0.0000000000000000  0.0000000000000000  0.1521835000000000   0.5000000000000000  0.5000000000000000  0.6521835000000000   0.5000000000000000  0.5000000000000000  0.3478165000000000   0.0000000000000000  0.0000000000000000  0.8478165000000000   0.1348785700000000  0.1348785700000000  0.3557726100000000   0.3651214300000000  0.6348785699999999  0.8557726100000000   0.6348785699999999  0.3651214300000000  0.8557726100000000   0.6348785699999999  0.3651214300000000  0.1442273900000000   0.8614560600000000  0.8614560600000000  0.7917742700000000   0.1385439400000000  0.1385439400000000  0.7917742700000000   0.8614560600000000  0.8614560600000000  0.2082257300000000   0.3614560600000000  0.6385439399999999  0.2917742700000000   0.6385439399999999  0.3614560600000000  0.2917742700000000   0.6385439399999999  0.3614560600000000  0.7082257300000000   0.3614560600000000  0.6385439399999999  0.7082257300000000   0.1385439400000000  0.1385439400000000  0.2082257300000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.6357261400000001  0.6357261400000001  0.0000000000000000   0.8642738599999999  0.1357261400000000  0.5000000000000000   0.1357261400000000  0.8642738599999999  0.5000000000000000   0.3642738600000000  0.3642738600000000  0.0000000000000000   0.2995179700000000  0.2995179700000000  0.5000000000000000   0.7995179700000000  0.2004820300000000  0.0000000000000000   0.7004820300000000  0.7004820300000000  0.5000000000000000   0.2004820300000000  0.7995179700000000  0.0000000000000000vasp-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     2 0.000 0.000 0.000