# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/abaabaa2-f8b0-42be-9d1b-4a696e527014/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 K2PaF7 / C2/c (15) / materials id 542445](https://mdr.nims.go.jp/datasets/f11ec242-4570-435e-aa9d-14e2c683a585)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</c><c>Pa</c><c>    231.03600000</c><c>     13.00000000</c><c>  PAW_PBE Pa 07Sep2000                  </c></rc>    <rc><c>  56</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 K Pa F   1.0    13.7821661899999999    0.0000000000000000    0.0623108000000000     0.0000000000000000    6.7448760200000004    0.0000000000000000    -4.6901786699999999    0.0000000000000000    6.6206599199999996 K Pa F   8   4  28Direct   0.1754742700000000  0.5078196400000000  0.2468647700000000   0.3245257300000000  0.0078196400000000  0.2531352300000000   0.8245257300000000  0.4921803600000000  0.7531352300000000   0.6754742700000000  0.9921803600000000  0.7468647700000000   0.6754742700000000  0.0078196400000000  0.2468647700000000   0.8245257300000000  0.5078196400000000  0.2531352300000000   0.3245257300000000  0.9921803600000000  0.7531352300000000   0.1754742700000000  0.4921803600000000  0.7468647700000000   0.0000000000000000  0.0233953800000000  0.2500000000000000   0.0000000000000000  0.9766046200000000  0.7500000000000000   0.5000000000000000  0.5233953800000000  0.2500000000000000   0.5000000000000000  0.4766046200000000  0.7500000000000000   0.1768157100000000  0.1160769700000000  0.3540747900000000   0.8231842900000000  0.1160769700000000  0.1459252100000000   0.8231842900000000  0.8839230300000001  0.6459252100000000   0.1768157100000000  0.8839230300000001  0.8540747900000000   0.9249126400000000  0.1338418400000000  0.9327220899999999   0.5750873599999999  0.6338418400000000  0.5672779100000001   0.0750873600000000  0.8661581600000000  0.0672779100000000   0.4249126400000000  0.3661581600000000  0.4327220900000000   0.1129157200000000  0.7774188100000000  0.4325027400000000   0.8870842800000001  0.7774188100000000  0.0674972600000000   0.8870842800000001  0.2225811900000000  0.5674972600000000   0.1129157200000000  0.2225811900000000  0.9325027400000000   0.0000000000000000  0.3484955500000000  0.2500000000000000   0.0000000000000000  0.6515044500000000  0.7500000000000000   0.6768157100000001  0.6160769699999999  0.3540747900000000   0.3231842900000000  0.6160769699999999  0.1459252100000000   0.3231842900000000  0.3839230300000000  0.6459252100000000   0.6768157100000001  0.3839230300000000  0.8540747900000000   0.4249126400000000  0.6338418400000000  0.9327220899999999   0.0750873600000000  0.1338418400000000  0.5672779100000001   0.5750873599999999  0.3661581600000000  0.0672779100000000   0.9249126400000000  0.8661581600000000  0.4327220900000000   0.6129157199999999  0.2774188100000000  0.4325027400000000   0.3870842800000000  0.2774188100000000  0.0674972600000000   0.3870842800000000  0.7225811900000000  0.5674972600000000   0.6129157199999999  0.7225811900000000  0.9325027400000000   0.5000000000000000  0.8484955500000000  0.2500000000000000   0.5000000000000000  0.1515044500000000  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     2     3     3 0.000 0.000 0.000