# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c6c350f3-cc9c-46df-8fbc-47b23e522840/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 KBe3ZnF9 / P-6c2 (188) / materials id 18509](https://mdr.nims.go.jp/datasets/ca2a67e5-ad9e-44b5-85b8-369654dac6fb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  72</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>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Be F K Zn   1.0     6.6011468999999998    0.0000000000000000    0.0000000000000000    -3.3005734400000000    5.7167609099999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.6786770999999998 Be F K Zn   6  18   2   2Direct   0.0600142800000000  0.2778862400000000  0.2500000000000000   0.7221137600000000  0.9399857200000000  0.7500000000000000   0.0600142800000000  0.7821280400000000  0.7500000000000000   0.2178719600000000  0.2778862400000000  0.7500000000000000   0.7221137600000000  0.7821280400000000  0.2500000000000000   0.2178719600000000  0.9399857200000000  0.2500000000000000   0.3385384400000000  0.4152646200000000  0.6180019800000001   0.0767261900000000  0.6614615600000000  0.6180019800000001   0.5847353800000000  0.9232738100000000  0.6180019800000001   0.0767261900000000  0.4152646200000000  0.3819980200000000   0.8081051400000000  0.0511221400000000  0.2500000000000000   0.2430170100000000  0.1918948600000000  0.2500000000000000   0.9488778600000000  0.7569829900000000  0.2500000000000000   0.2430170100000000  0.0511221400000000  0.7500000000000000   0.8081051400000000  0.7569829900000000  0.7500000000000000   0.9488778600000000  0.1918948600000000  0.7500000000000000   0.0767261900000000  0.4152646200000000  0.1180019800000000   0.3385384400000000  0.9232738100000000  0.3819980200000000   0.5847353800000000  0.6614615600000000  0.3819980200000000   0.5847353800000000  0.6614615600000000  0.1180019800000000   0.3385384400000000  0.9232738100000000  0.1180019800000000   0.3385384400000000  0.4152646200000000  0.8819980199999999   0.0767261900000000  0.6614615600000000  0.8819980199999999   0.5847353800000000  0.9232738100000000  0.8819980199999999   0.6666666700000000  0.3333333300000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.5000000000000000vasp-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     3     3     2 0.000 0.000 0.000