# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8bde2f93-0ee9-441e-8e95-1080b8285143/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 KAsSe2 / Cc (9) / materials id 14659](https://mdr.nims.go.jp/datasets/5ab3c90c-033c-47de-b52a-bd909c575153)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  32</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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 Se   1.0     7.7583778700000003    0.0000000000000000   -0.0046303900000000     0.0000000000000000   10.6536325400000003    0.0000000000000000    -3.7396798499999999    0.0000000000000000   12.0177684500000002 K As Se   8   8  16Direct   0.4382174200000000  0.7732335700000000  0.2612048100000000   0.8723300899999999  0.0133526500000000  0.4933184000000000   0.9382174200000000  0.7267664300000001  0.7612048100000000   0.8723300899999999  0.9866473500000000  0.9933184000000000   0.9382174200000000  0.2732335700000000  0.2612048100000000   0.3723300900000000  0.5133526500000001  0.4933184000000000   0.4382174200000000  0.2267664300000000  0.7612048100000000   0.3723300900000000  0.4866473500000000  0.9933184000000000   0.9445597800000000  0.6516962600000000  0.1768675300000000   0.8862478900000000  0.5718858000000000  0.4456353700000000   0.4445597800000000  0.8483037400000000  0.6768675300000000   0.3862478900000000  0.9281142000000000  0.9456353700000000   0.4445597800000000  0.1516962600000000  0.1768675300000000   0.3862478900000000  0.0718858000000000  0.4456353700000000   0.9445597800000000  0.3483037400000000  0.6768675300000000   0.8862478900000000  0.4281142000000000  0.9456353700000000   0.6774033600000000  0.0060711000000000  0.2020218300000000   0.7603490200000000  0.6287033300000000  0.9810792000000000   0.7141328100000000  0.7193222600000000  0.5036805700000000   0.7201148900000001  0.5420704900000000  0.2460284600000000   0.6774033600000000  0.9939289000000000  0.7020218300000001   0.7603490200000000  0.3712966700000000  0.4810792000000000   0.2141328100000000  0.7806777400000000  0.0036805700000000   0.7201148900000001  0.4579295100000000  0.7460284600000000   0.1774033600000000  0.5060711000000000  0.2020218300000000   0.2603490200000000  0.1287033300000000  0.9810792000000000   0.2141328100000000  0.2193222600000000  0.5036805700000000   0.2201148900000000  0.0420704900000000  0.2460284600000000   0.1774033600000000  0.4939289000000000  0.7020218300000001   0.2603490200000000  0.8712966700000000  0.4810792000000000   0.7141328100000000  0.2806777400000000  0.0036805700000000   0.2201148900000000  0.9579295100000000  0.7460284600000000vasp-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     3     2     2 0.000 0.000 0.000