# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/368cac6e-b56e-453e-9d9c-9c49f4ca76ea/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 AgP(XeF5)2 / I4/mcm (140) / materials id 554766](https://mdr.nims.go.jp/datasets/32a18f49-9dc4-4579-bb23-dbe8264d0ea2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>   4</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   8</c><c>Xe</c><c>    131.29400000</c><c>      8.00000000</c><c>  PAW_PBE Xe 07Sep2000                  </c></rc>    <rc><c>  40</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 Ag P Xe F   1.0     8.4823117499999992    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.4823117499999992    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.3317929399999997 Ag P Xe F   4   4   8  40Direct   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.8253379400000000  0.9190990600000000  0.5000000000000000   0.6746620600000000  0.4190990600000000  0.5000000000000000   0.8864848000000000  0.6135151999999999  0.6412841600000000   0.3864848000000000  0.8864848000000000  0.3587158400000000   0.3864848000000000  0.8864848000000000  0.6412841600000000   0.1135152000000000  0.3864848000000000  0.6412841600000000   0.6135151999999999  0.1135152000000000  0.3587158400000000   0.3253379400000000  0.5809009400000000  0.5000000000000000   0.6135151999999999  0.1135152000000000  0.6412841600000000   0.8864848000000000  0.6135151999999999  0.3587158400000000   0.5809009400000000  0.6746620600000000  0.5000000000000000   0.0809009400000000  0.8253379400000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.6320917500000001   0.0000000000000000  0.0000000000000000  0.6320917500000001   0.5000000000000000  0.5000000000000000  0.3679082500000000   0.4190990600000000  0.3253379400000000  0.5000000000000000   0.9190990600000000  0.1746620600000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.3679082500000000   0.1135152000000000  0.3864848000000000  0.3587158400000000   0.1746620600000000  0.0809009400000000  0.5000000000000000   0.3253379400000000  0.4190990600000000  0.0000000000000000   0.1746620600000000  0.9190990600000000  0.0000000000000000   0.3864848000000000  0.1135152000000000  0.1412841600000000   0.8864848000000000  0.3864848000000000  0.8587158400000000   0.8864848000000000  0.3864848000000000  0.1412841600000000   0.6135151999999999  0.8864848000000000  0.1412841600000000   0.1135152000000000  0.6135151999999999  0.8587158400000000   0.8253379400000000  0.0809009400000000  0.0000000000000000   0.1135152000000000  0.6135151999999999  0.1412841600000000   0.3864848000000000  0.1135152000000000  0.8587158400000000   0.0809009400000000  0.1746620600000000  0.0000000000000000   0.5809009400000000  0.3253379400000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.1320917500000000   0.5000000000000000  0.5000000000000000  0.1320917500000000   0.0000000000000000  0.0000000000000000  0.8679082499999999   0.9190990600000000  0.8253379400000000  0.0000000000000000   0.4190990600000000  0.6746620600000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.8679082499999999   0.6135151999999999  0.8864848000000000  0.8587158400000000   0.6746620600000000  0.5809009400000000  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     2     2     2 0.000 0.000 0.000