# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bc375718-01a5-48be-8d24-30b5108b7b39/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 K2SrBe2F8 / R-3m (166) / materials id 12626](https://mdr.nims.go.jp/datasets/06f0ef3f-5691-4026-8fb7-a467fca201a4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  24</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>   6</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   3</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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 Be F K Sr   1.0     5.3966341399999997    0.0000000000000000    0.0000000000000000    -2.6983170699999999    4.6736222600000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   20.5695989099999998 Be F K Sr   6  24   6   3Direct   0.3333333300000000  0.6666666700000000  0.0680198200000000   0.3333333300000000  0.6666666700000000  0.2653135100000000   0.0000000000000000  0.0000000000000000  0.4013531500000000   0.0000000000000000  0.0000000000000000  0.5986468500000000   0.6666666700000000  0.3333333300000000  0.7346864900000001   0.6666666700000000  0.3333333300000000  0.9319801800000000   0.6491534700000000  0.8245767300000000  0.0925665000000000   0.1754232700000000  0.3508465300000000  0.0925665000000000   0.1754232700000000  0.8245767300000000  0.0925665000000000   0.6666666700000000  0.3333333300000000  0.0070175400000000   0.0000000000000000  0.0000000000000000  0.3263157900000000   0.4912434000000000  0.9824868100000000  0.2407668400000000   0.4912434000000000  0.5087566000000000  0.2407668400000000   0.0175131900000000  0.5087566000000000  0.2407668400000000   0.3158201400000000  0.1579100700000000  0.4258998300000000   0.8420899300000000  0.6841798600000000  0.4258998300000000   0.8420899300000000  0.1579100700000000  0.4258998300000000   0.3333333300000000  0.6666666700000000  0.3403508800000000   0.6666666700000000  0.3333333300000000  0.6596491200000000   0.1579100700000000  0.3158201400000000  0.5741001700000000   0.1579100700000000  0.8420899300000000  0.5741001700000000   0.6841798600000000  0.8420899300000000  0.5741001700000000   0.9824868100000000  0.4912434000000000  0.7592331600000000   0.5087566000000000  0.0175131900000000  0.7592331600000000   0.5087566000000000  0.4912434000000000  0.7592331600000000   0.0000000000000000  0.0000000000000000  0.6736842100000000   0.3333333300000000  0.6666666700000000  0.9929824600000000   0.8245767300000000  0.6491534700000000  0.9074335000000000   0.8245767300000000  0.1754232700000000  0.9074335000000000   0.3508465300000000  0.1754232700000000  0.9074335000000000   0.6666666700000000  0.3333333300000000  0.1316861100000000   0.0000000000000000  0.0000000000000000  0.2016472200000000   0.3333333300000000  0.6666666700000000  0.4650194500000000   0.6666666700000000  0.3333333300000000  0.5349805500000000   0.0000000000000000  0.0000000000000000  0.7983527800000000   0.3333333300000000  0.6666666700000000  0.8683138900000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000vasp-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     4     4     1 0.000 0.000 0.000