# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/679f4d4a-6b30-4449-b4c3-e88e396cf5ef/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 KSbF4 / Pmmn (59) / materials id 5079](https://mdr.nims.go.jp/datasets/aac84954-cdb8-48c3-92dd-013b4d5979d2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  24</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  24</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 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 F K Sb   1.0    11.6922516400000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   16.4151186699999982    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.5113687999999996 F K Sb  32   8   8Direct   0.3251245600000000  0.0000000000000000  0.3724491800000000   0.6748754400000000  0.0000000000000000  0.3724491800000000   0.8251245600000000  0.5000000000000000  0.6275508200000000   0.1748754400000000  0.5000000000000000  0.6275508200000000   0.0000000000000000  0.7943339899999999  0.0392013300000000   0.0000000000000000  0.2056660100000000  0.0392013300000000   0.5000000000000000  0.7056660100000001  0.9607986700000000   0.5000000000000000  0.2943339900000000  0.9607986700000000   0.3500581600000000  0.5960119600000000  0.7911746400000000   0.6499418400000000  0.4039880400000000  0.7911746400000000   0.8500581600000000  0.9039880400000000  0.2088253600000000   0.1499418400000000  0.0960119600000000  0.2088253600000000   0.1499418400000000  0.9039880400000000  0.2088253600000000   0.8500581600000000  0.0960119600000000  0.2088253600000000   0.6499418400000000  0.5960119600000000  0.7911746400000000   0.3500581600000000  0.4039880400000000  0.7911746400000000   0.3825064200000000  0.2568396300000000  0.4885693700000000   0.6174935800000000  0.7431603700000000  0.4885693700000000   0.8825064200000000  0.2431603700000000  0.5114306300000000   0.1174935800000000  0.7568396300000000  0.5114306300000000   0.1174935800000000  0.2431603700000000  0.5114306300000000   0.8825064200000000  0.7568396300000000  0.5114306300000000   0.6174935800000000  0.2568396300000000  0.4885693700000000   0.3825064200000000  0.7431603700000000  0.4885693700000000   0.1331703600000000  0.4087219300000000  0.0818410900000000   0.8668296400000000  0.5912780700000000  0.0818410900000000   0.6331703600000000  0.0912780700000000  0.9181589100000001   0.3668296400000000  0.9087219300000000  0.9181589100000001   0.3668296400000000  0.0912780700000000  0.9181589100000001   0.6331703600000000  0.9087219300000000  0.9181589100000001   0.8668296400000000  0.4087219300000000  0.0818410900000000   0.1331703600000000  0.5912780700000000  0.0818410900000000   0.0000000000000000  0.6156651300000000  0.5735061400000000   0.0000000000000000  0.3843348700000000  0.5735061400000000   0.5000000000000000  0.8843348700000000  0.4264938600000000   0.5000000000000000  0.1156651300000000  0.4264938600000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.0000000000000000  0.8449737400000000  0.4353821800000000   0.0000000000000000  0.1550262600000000  0.4353821800000000   0.5000000000000000  0.6550262600000001  0.5646178200000000   0.5000000000000000  0.3449737400000000  0.5646178200000000   0.2510186600000000  0.0000000000000000  0.9767783600000000   0.7489813400000001  0.0000000000000000  0.9767783600000000   0.7510186599999999  0.5000000000000000  0.0232216400000000   0.2489813400000000  0.5000000000000000  0.0232216400000000vasp-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     1     4 0.000 0.000 0.000