# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b0ef41eb-0b09-4bbf-8346-f8d4cff3c1a8/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 K2Be2PbF8 / R-3m (166) / materials id 7385](https://mdr.nims.go.jp/datasets/327f1232-2ce6-4490-b5e3-91d5d03a39e6)

## 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>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 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 Be F K Pb   1.0     5.4238816400000003    0.0000000000000000    0.0000000000000000    -2.7119408100000002    4.6972192799999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   20.6014481600000003 Be F K Pb   6  24   6   3Direct   0.3333333300000000  0.6666666700000000  0.0682831200000000   0.3333333300000000  0.6666666700000000  0.2650502100000000   0.0000000000000000  0.0000000000000000  0.4016164600000000   0.0000000000000000  0.0000000000000000  0.5983835399999999   0.6666666700000000  0.3333333300000000  0.7349497899999999   0.6666666700000000  0.3333333300000000  0.9317168800000000   0.6471947700000000  0.8235973900000000  0.0937478100000000   0.1764026100000000  0.3528052300000000  0.0937478100000000   0.1764026100000000  0.8235973900000000  0.0937478100000000   0.6666666700000000  0.3333333300000000  0.0063757700000000   0.0000000000000000  0.0000000000000000  0.3269575600000000   0.4902640500000000  0.9805281000000000  0.2395855200000000   0.4902640500000000  0.5097359500000000  0.2395855200000000   0.0194719000000000  0.5097359500000000  0.2395855200000000   0.3138614400000000  0.1569307200000000  0.4270811400000000   0.8430692800000000  0.6861385600000001  0.4270811400000000   0.8430692800000000  0.1569307200000000  0.4270811400000000   0.3333333300000000  0.6666666700000000  0.3397091000000000   0.6666666700000000  0.3333333300000000  0.6602909000000000   0.1569307200000000  0.3138614400000000  0.5729188599999999   0.1569307200000000  0.8430692800000000  0.5729188599999999   0.6861385600000001  0.8430692800000000  0.5729188599999999   0.9805281000000000  0.4902640500000000  0.7604144800000000   0.5097359500000000  0.0194719000000000  0.7604144800000000   0.5097359500000000  0.4902640500000000  0.7604144800000000   0.0000000000000000  0.0000000000000000  0.6730424400000000   0.3333333300000000  0.6666666700000000  0.9936242300000000   0.8235973900000000  0.6471947700000000  0.9062521900000000   0.8235973900000000  0.1764026100000000  0.9062521900000000   0.3528052300000000  0.1764026100000000  0.9062521900000000   0.6666666700000000  0.3333333300000000  0.1308561900000000   0.0000000000000000  0.0000000000000000  0.2024771500000000   0.3333333300000000  0.6666666700000000  0.4641895200000000   0.6666666700000000  0.3333333300000000  0.5358104800000000   0.0000000000000000  0.0000000000000000  0.7975228500000000   0.3333333300000000  0.6666666700000000  0.8691438100000000   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