# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2dc084e8-2856-4bd1-9d46-10071000008f/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 KSb4F13 / I-4 (82) / materials id 27211](https://mdr.nims.go.jp/datasets/44c12f7b-e202-4544-825e-db4ad09a1416)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  52</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>   4</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</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     9.3738197599999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.3738197599999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.3317595799999999 F K Sb  26   2   8Direct   0.2338379800000000  0.1045771400000000  0.7710593000000000   0.6045771400000000  0.2661620200000000  0.7289407000000000   0.3954228600000000  0.7338379800000000  0.7289407000000000   0.7661620200000000  0.8954228600000000  0.7710593000000000   0.8531793700000000  0.9195300100000000  0.1612454100000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5774066500000000  0.8627172500000000  0.1015176400000000   0.3627172500000000  0.9225933500000000  0.3984823600000000   0.6372827500000000  0.0774066500000000  0.3984823600000000   0.4225933500000000  0.1372827500000000  0.1015176400000000   0.1468206300000000  0.0804699900000000  0.1612454100000000   0.5804699900000000  0.3531793700000000  0.3387545900000000   0.4195300100000000  0.6468206300000000  0.3387545900000000   0.7338379800000000  0.6045771400000000  0.2710593000000000   0.1045771400000000  0.7661620200000000  0.2289407000000000   0.8954228600000000  0.2338379800000000  0.2289407000000000   0.2661620200000000  0.3954228600000000  0.2710593000000000   0.3531793700000000  0.4195300100000000  0.6612454100000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0774066500000000  0.3627172500000000  0.6015176400000000   0.8627172500000000  0.4225933500000000  0.8984823600000000   0.1372827500000000  0.5774066500000000  0.8984823600000000   0.9225933500000000  0.6372827500000000  0.6015176400000000   0.6468206300000000  0.5804699900000000  0.6612454100000000   0.0804699900000000  0.8531793700000000  0.8387545900000000   0.9195300100000000  0.1468206300000000  0.8387545900000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5241578400000000  0.7990660199999999  0.5009242899999999   0.2990660200000000  0.9758421600000000  0.9990757100000000   0.7009339800000001  0.0241578400000000  0.9990757100000000   0.4758421600000000  0.2009339800000000  0.5009242899999999   0.0241578400000000  0.2990660200000000  0.0009242900000000   0.7990660199999999  0.4758421600000000  0.4990757100000000   0.2009339800000000  0.5241578400000000  0.4990757100000000   0.9758421600000000  0.7009339800000001  0.0009242900000000vasp-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