# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/88b03d4c-9e12-418d-82a6-29ff912571e2/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 K3Nb2AsSe11 / Cc (9) / materials id 542545](https://mdr.nims.go.jp/datasets/66d84e8f-b794-4e3b-9ed5-a3f8fe4668cf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>   8</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  88</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 Nb As Se   1.0    14.8662881599999999    0.0000000000000000    0.0090190100000000     0.0000000000000000   12.9974184899999994    0.0000000000000000    -1.6226093600000000    0.0000000000000000    9.6320110499999991 K Nb As Se  12   8   4  44Direct   0.5196019599999999  0.5720479199999999  0.7541604300000000   0.5196019599999999  0.4279520800000000  0.2541604300000000   0.2664271900000000  0.9299437100000000  0.9129441300000000   0.2664271900000000  0.0700562900000000  0.4129441300000000   0.6504173000000000  0.0798819800000000  0.1576843300000000   0.6504173000000000  0.9201180200000000  0.6576843299999999   0.0196019600000000  0.0720479200000000  0.7541604300000000   0.0196019600000000  0.9279520800000000  0.2541604300000000   0.7664271900000000  0.4299437100000000  0.9129441300000000   0.7664271900000000  0.5700562900000000  0.4129441300000000   0.1504173000000000  0.5798819800000000  0.1576843300000000   0.1504173000000000  0.4201180200000000  0.6576843299999999   0.3829804400000000  0.2011717000000000  0.8328627900000000   0.3829804400000000  0.7988283000000000  0.3328627900000000   0.5646528500000000  0.2741861400000000  0.6446563400000000   0.5646528500000000  0.7258138599999999  0.1446563400000000   0.8829804400000000  0.7011717000000000  0.8328627900000000   0.8829804400000000  0.2988283000000000  0.3328627900000000   0.0646528500000000  0.7741861400000000  0.6446563400000000   0.0646528500000000  0.2258138600000000  0.1446563400000000   0.8006040300000000  0.1629640400000000  0.6088663800000000   0.8006040300000000  0.8370359600000000  0.1088663800000000   0.3006040300000000  0.6629640400000000  0.6088663800000000   0.3006040300000000  0.3370359600000000  0.1088663800000000   0.5592122600000000  0.2944216100000000  0.9099942900000000   0.5592122600000000  0.7055783900000000  0.4099942900000000   0.3949552800000000  0.3420766700000000  0.6293986600000000   0.3949552800000000  0.6579233300000000  0.1293986600000000   0.4597689800000000  0.0949173700000000  0.6588487599999999   0.4597689800000000  0.9050826300000000  0.1588487600000000   0.6481339500000001  0.1564649200000000  0.4847581000000000   0.6481339500000001  0.8435350800000000  0.9847581000000000   0.8780105600000000  0.8977370600000000  0.9174294400000000   0.8780105600000000  0.1022629400000000  0.4174294400000000   0.6785709700000000  0.1888957400000000  0.8405985800000000   0.6785709700000000  0.8111042600000000  0.3405985800000000   0.3704333500000000  0.1719026400000000  0.0959914100000000   0.3704333500000000  0.8280973600000000  0.5959914100000000   0.4704999700000000  0.0303078700000000  0.8884093400000000   0.4704999700000000  0.9696921300000000  0.3884093400000000   0.4319088100000000  0.2524001400000000  0.4313444200000000   0.4319088100000000  0.7475998600000000  0.9313444200000001   0.2275024100000000  0.1682944100000000  0.7493670000000000   0.2275024100000000  0.8317055900000000  0.2493670000000000   0.1385096500000000  0.9247408600000000  0.5832555900000000   0.1385096500000000  0.0752591400000000  0.0832555900000000   0.0592122600000000  0.7944216100000000  0.9099942900000000   0.0592122600000000  0.2055783900000000  0.4099942900000000   0.8949552800000000  0.8420766700000000  0.6293986600000000   0.8949552800000000  0.1579233300000000  0.1293986600000000   0.9597689800000000  0.5949173700000000  0.6588487599999999   0.9597689800000000  0.4050826300000000  0.1588487600000000   0.1481339500000000  0.6564649200000000  0.4847581000000000   0.1481339500000000  0.3435350800000000  0.9847581000000000   0.3780105600000000  0.3977370600000000  0.9174294400000000   0.3780105600000000  0.6022629400000000  0.4174294400000000   0.1785709700000000  0.6888957400000000  0.8405985800000000   0.1785709700000000  0.3111042600000000  0.3405985800000000   0.8704333500000000  0.6719026400000000  0.0959914100000000   0.8704333500000000  0.3280973600000000  0.5959914100000000   0.9704999700000000  0.5303078700000000  0.8884093400000000   0.9704999700000000  0.4696921300000000  0.3884093400000000   0.9319088100000000  0.7524001400000000  0.4313444200000000   0.9319088100000000  0.2475998600000000  0.9313444200000001   0.7275024100000000  0.6682944100000000  0.7493670000000000   0.7275024100000000  0.3317055900000000  0.2493670000000000   0.6385096500000000  0.4247408600000000  0.5832555900000000   0.6385096500000000  0.5752591400000000  0.0832555900000000vasp-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     1     2 0.000 0.000 0.000