# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8ad4ba4e-447f-4765-8163-4f5af8d5a6d1/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 K3Ta2Ag3Se8 / C2/c (15) / materials id 582161](https://mdr.nims.go.jp/datasets/d63ef4e8-4fb0-4e9c-9467-54b55559f5bf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 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>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  24</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </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 = 387.224500     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 Ta Ag Se   1.0    24.9586913999999993    0.0000000000000000   -0.2957088000000000     0.0000000000000000    6.0131994999999998    0.0000000000000000    -7.1682881299999996    0.0000000000000000   12.5274665699999996 K Ta Ag Se  12   8  12  32Direct   0.6950412300000000  0.0696306900000000  0.6048729800000000   0.3049587700000000  0.9303693100000000  0.3951270200000000   0.1950412300000000  0.4303693100000000  0.1048729800000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.8049587700000000  0.5696306900000000  0.8951270200000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.1950412300000000  0.5696306900000000  0.6048729800000000   0.8049587700000000  0.4303693100000000  0.3951270200000000   0.6950412300000000  0.9303693100000000  0.1048729800000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.3049587700000000  0.0696306900000000  0.8951270200000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.1282163400000000  0.7008353400000000  0.2798253600000000   0.1282163400000000  0.2991646600000000  0.7798253600000000   0.8717836600000000  0.7008353400000000  0.2201746400000000   0.8717836600000000  0.2991646600000000  0.7201746400000000   0.6282163400000000  0.2008353400000000  0.2798253600000000   0.6282163400000000  0.7991646600000000  0.7798253600000000   0.3717836600000000  0.2008353400000000  0.2201746400000000   0.3717836600000000  0.7991646600000000  0.7201746400000000   0.0000000000000000  0.7058053900000000  0.2500000000000000   0.1287566700000000  0.7988019600000000  0.7855048600000000   0.0000000000000000  0.2941946100000000  0.7500000000000000   0.1287566700000000  0.2011980400000000  0.2855048600000000   0.8712433300000000  0.7988019600000000  0.7144951399999999   0.8712433300000000  0.2011980400000000  0.2144951400000000   0.5000000000000000  0.2058053900000000  0.2500000000000000   0.6287566700000000  0.2988019600000000  0.7855048600000000   0.5000000000000000  0.7941946100000000  0.7500000000000000   0.6287566700000000  0.7011980400000000  0.2855048600000000   0.3712433300000000  0.2988019600000000  0.7144951399999999   0.3712433300000000  0.7011980400000000  0.2144951400000000   0.2825563800000000  0.9823508300000000  0.1012602000000000   0.9575869600000000  0.4749421900000000  0.3527945800000000   0.9003666000000000  0.9202293700000000  0.1091549300000000   0.0424130400000000  0.5250578100000001  0.6472054199999999   0.9003666000000000  0.0797706300000000  0.6091549300000000   0.8410873800000001  0.0701940400000000  0.8229890900000000   0.7825563799999999  0.5176491700000000  0.6012602000000000   0.0424130400000000  0.4749421900000000  0.1472054200000000   0.9575869600000000  0.5250578100000001  0.8527945800000000   0.2174436200000000  0.4823508300000000  0.3987398000000000   0.6589126199999999  0.5701940400000001  0.6770109100000000   0.0996334000000000  0.0797706300000000  0.8908450700000000   0.7174436200000001  0.0176491700000000  0.8987398000000000   0.0996334000000000  0.9202293700000000  0.3908450700000000   0.1589126200000000  0.9298059600000000  0.1770109100000000   0.3410873800000000  0.4298059600000000  0.3229890900000000   0.7825563799999999  0.4823508300000000  0.1012602000000000   0.4575869600000000  0.9749421900000000  0.3527945800000000   0.4003666000000000  0.4202293700000000  0.1091549300000000   0.5424130400000000  0.0250578100000000  0.6472054199999999   0.4003666000000000  0.5797706300000001  0.6091549300000000   0.3410873800000000  0.5701940400000001  0.8229890900000000   0.2825563800000000  0.0176491700000000  0.6012602000000000   0.5424130400000000  0.9749421900000000  0.1472054200000000   0.4575869600000000  0.0250578100000000  0.8527945800000000   0.7174436200000001  0.9823508300000000  0.3987398000000000   0.1589126200000000  0.0701940400000000  0.6770109100000000   0.5996334000000000  0.5797706300000001  0.8908450700000000   0.2174436200000000  0.5176491700000000  0.8987398000000000   0.5996334000000000  0.4202293700000000  0.3908450700000000   0.6589126199999999  0.4298059600000000  0.1770109100000000   0.8410873800000001  0.9298059600000000  0.3229890900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     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     3     2 0.000 0.000 0.000