# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/539a2700-4a56-4f88-ac77-6b57d7aefdaf/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 K5(AsPb)3 / Pnma (62) / materials id 646920](https://mdr.nims.go.jp/datasets/abb8b000-b4cf-4154-bae4-e457459ba437)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  24</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  24</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 = 375.246300     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 K As Pb   1.0    19.5083729800000008    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.0723849100000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.5748525999999998 K As Pb  20  12  12Direct   0.3210144100000000  0.0466039000000000  0.7700664800000000   0.8805788000000000  0.2500000000000000  0.2626924600000000   0.6028792500000000  0.2500000000000000  0.4524306500000000   0.6194212000000000  0.7500000000000000  0.7626924600000000   0.3805788000000000  0.2500000000000000  0.2373075400000000   0.3971207500000000  0.7500000000000000  0.5475693500000001   0.1789855900000000  0.9533961000000000  0.2700664800000000   0.1028792500000000  0.2500000000000000  0.0475693500000000   0.3210144100000000  0.4533961000000000  0.7700664800000000   0.8210144100000000  0.4533961000000000  0.7299335200000000   0.1789855900000000  0.5466039000000000  0.2700664800000000   0.8210144100000000  0.0466039000000000  0.7299335200000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.6789855900000000  0.9533961000000000  0.2299335200000000   0.6789855900000000  0.5466039000000000  0.2299335200000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.8971207500000000  0.7500000000000000  0.9524306500000000   0.1194212000000000  0.7500000000000000  0.7373075400000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.4558388100000000  0.2500000000000000  0.7395881600000000   0.9558388100000000  0.2500000000000000  0.7604118400000000   0.8472947100000000  0.9478828400000000  0.2368315700000000   0.1527052900000000  0.4478828400000000  0.7631684300000000   0.3472947100000000  0.5521171600000000  0.2631684300000000   0.6527052900000000  0.0521171600000000  0.7368315700000000   0.6527052900000000  0.4478828400000000  0.7368315700000000   0.8472947100000000  0.5521171600000000  0.2368315700000000   0.5441611900000001  0.7500000000000000  0.2604118400000000   0.3472947100000000  0.9478828400000000  0.2631684300000000   0.1527052900000000  0.0521171600000000  0.7631684300000000   0.0441611900000000  0.7500000000000000  0.2395881600000000   0.5436740099999999  0.3831718200000000  0.9784442200000000   0.4563259900000000  0.6168281799999999  0.0215557800000000   0.6930685700000000  0.2500000000000000  0.9412066500000000   0.1930685700000000  0.2500000000000000  0.5587933500000000   0.5436740099999999  0.1168281800000000  0.9784442200000000   0.3069314300000000  0.7500000000000000  0.0587933500000000   0.4563259900000000  0.8831718200000001  0.0215557800000000   0.0436740100000000  0.3831718200000000  0.5215557800000000   0.9563259900000000  0.8831718200000001  0.4784442200000000   0.9563259900000000  0.6168281799999999  0.4784442200000000   0.0436740100000000  0.1168281800000000  0.5215557800000000   0.8069314300000000  0.7500000000000000  0.4412066500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     1     2     3 0.000 0.000 0.000