# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/267ffa19-476b-422b-b770-b627aa68b56d/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 KZrPdF7 / Pnna (52) / materials id 14985](https://mdr.nims.go.jp/datasets/b567940b-8c44-48b9-9c08-8c57228ea323)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>   8</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>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>   8</c><c>Pd</c><c>    106.42000000</c><c>     16.00000000</c><c>  PAW_PBE Pd_pv 28Jan2005               </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 Zr Pd   1.0    10.5568968999999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.1896617900000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.2742948099999998 F K Zr Pd  28   4   4   4Direct   0.5456996300000000  0.1702535700000000  0.9365354600000000   0.9543003700000000  0.8297464300000000  0.9365354600000000   0.9543003700000000  0.6702535700000001  0.5634645400000000   0.5456996300000000  0.3297464300000000  0.5634645400000000   0.4543003700000000  0.8297464300000000  0.0634645400000000   0.0456996300000000  0.1702535700000000  0.0634645400000000   0.0456996300000000  0.3297464300000000  0.4365354600000000   0.4543003700000000  0.6702535700000001  0.4365354600000000   0.0931636400000000  0.7500000000000000  0.2500000000000000   0.4068363600000000  0.2500000000000000  0.2500000000000000   0.9068363600000000  0.2500000000000000  0.7500000000000000   0.5931636400000000  0.7500000000000000  0.7500000000000000   0.2368715400000000  0.8203405200000000  0.9193741500000000   0.2631284600000000  0.1796594800000000  0.9193741500000000   0.2631284600000000  0.3203405200000000  0.5806258500000000   0.2368715400000000  0.6796594800000000  0.5806258500000000   0.7631284600000000  0.1796594800000000  0.0806258500000000   0.7368715400000000  0.8203405200000000  0.0806258500000000   0.7368715400000000  0.6796594800000000  0.4193741500000000   0.7631284600000000  0.3203405200000000  0.4193741500000000   0.1126005300000000  0.0581979900000000  0.6135005200000000   0.3873994700000000  0.9418020100000000  0.6135005200000000   0.3873994700000000  0.5581979900000000  0.8864994800000000   0.1126005300000000  0.4418020100000000  0.8864994800000000   0.8873994700000000  0.9418020100000000  0.3864994800000000   0.6126005299999999  0.0581979900000000  0.3864994800000000   0.6126005299999999  0.4418020100000000  0.1135005200000000   0.8873994700000000  0.5581979900000000  0.1135005200000000   0.2500000000000000  0.0000000000000000  0.2669546500000000   0.7500000000000000  0.0000000000000000  0.7330453500000000   0.2500000000000000  0.5000000000000000  0.2330453500000000   0.7500000000000000  0.5000000000000000  0.7669546500000000   0.0930265700000000  0.2500000000000000  0.7500000000000000   0.5930265699999999  0.2500000000000000  0.2500000000000000   0.9069734300000000  0.7500000000000000  0.2500000000000000   0.4069734300000000  0.7500000000000000  0.7500000000000000   0.0913493500000000  0.7500000000000000  0.7500000000000000   0.9086506500000000  0.2500000000000000  0.2500000000000000   0.5913493500000000  0.7500000000000000  0.2500000000000000   0.4086506500000000  0.2500000000000000  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     2     3 0.000 0.000 0.000