# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/775694f9-2edb-4a94-878f-40a5dfeb7978/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 Cs3Nb2AsSe11 / Cc (9) / materials id 683903](https://mdr.nims.go.jp/datasets/3699b386-418a-4472-959c-1d8fda0dab59)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </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 Cs Nb As Se   1.0    15.0829361500000001    0.0000000000000000   -0.0234405600000000     0.0000000000000000   13.8674177200000006    0.0000000000000000    -1.2803939900000001    0.0000000000000000   10.0194165300000009 Cs Nb As Se  12   8   4  44Direct   0.2219006700000000  0.4214572200000000  0.6608600499999999   0.2219006700000000  0.5785427800000000  0.1608600500000000   0.6170889100000000  0.4285528100000000  0.3949980000000000   0.6170889100000000  0.5714471900000000  0.8949980000000000   0.8685798300000001  0.5698238500000000  0.5579538500000000   0.8685798300000001  0.4301761500000000  0.0579538500000000   0.7219006700000000  0.9214572200000000  0.6608600499999999   0.7219006700000000  0.0785427800000000  0.1608600500000000   0.1170889100000000  0.9285528100000000  0.3949980000000000   0.1170889100000000  0.0714471900000000  0.8949980000000000   0.3685798300000000  0.0698238500000000  0.5579538500000000   0.3685798300000000  0.9301761500000000  0.0579538500000000   0.8120070100000000  0.7346410500000000  0.1707701400000000   0.9925760100000000  0.8079344700000000  0.9832570700000000   0.8120070100000000  0.2653589500000000  0.6707701400000000   0.9925760100000000  0.1920655300000000  0.4832570700000000   0.3120070100000000  0.2346410500000000  0.1707701400000000   0.4925760100000000  0.3079344700000000  0.9832570700000000   0.3120070100000000  0.7653589500000000  0.6707701400000000   0.4925760100000000  0.6920655300000000  0.4832570700000000   0.0775769000000000  0.3236162600000000  0.2182578400000000   0.0775769000000000  0.6763837400000000  0.7182578399999999   0.5775768999999999  0.8236162600000000  0.2182578400000000   0.5775768999999999  0.1763837400000000  0.7182578399999999   0.2256896300000000  0.3352725200000000  0.3324969300000000   0.4064621900000000  0.4675968100000000  0.9301513900000000   0.9979878900000000  0.6229185200000000  0.9058277299999999   0.8201756800000000  0.2813355000000000  0.4137186500000000   0.0113172500000000  0.1676386500000000  0.2292286200000000   0.1998399900000000  0.3127209400000000  0.9875759400000000   0.9979878900000000  0.3770814800000000  0.4058277300000000   0.0113172500000000  0.8323613500000000  0.7292286200000000   0.7461586499999999  0.5876427100000000  0.2250515300000000   0.1444324600000000  0.8378936900000000  0.0604814600000000   0.1444324600000000  0.1621063100000000  0.5604814600000000   0.1998399900000000  0.6872790600000001  0.4875759400000000   0.9807306099999999  0.3219575600000000  0.6830784100000000   0.8201756800000000  0.7186645000000000  0.9137186500000000   0.9138176900000000  0.9074133600000001  0.1518599500000000   0.9138176900000000  0.0925866400000000  0.6518599500000000   0.7461586499999999  0.4123572900000000  0.7250515300000000   0.9365586700000000  0.2378491100000000  0.8718924500000000   0.9365586700000000  0.7621508900000000  0.3718924500000000   0.4064621900000000  0.5324031900000000  0.4301513900000000   0.9807306099999999  0.6780424400000000  0.1830784100000000   0.2256896300000000  0.6647274800000000  0.8324969300000000   0.7256896300000000  0.8352725200000000  0.3324969300000000   0.9064621900000001  0.9675968100000000  0.9301513900000000   0.4979878900000000  0.1229185200000000  0.9058277299999999   0.3201756800000000  0.7813355000000000  0.4137186500000000   0.5113172499999998  0.6676386500000000  0.2292286200000000   0.6998399900000001  0.8127209399999999  0.9875759400000000   0.4979878900000000  0.8770814800000000  0.4058277300000000   0.5113172499999998  0.3323613500000000  0.7292286200000000   0.2461586500000000  0.0876427100000000  0.2250515300000000   0.6444324600000000  0.3378936900000000  0.0604814600000000   0.6444324600000000  0.6621063100000000  0.5604814600000000   0.6998399900000001  0.1872790600000000  0.4875759400000000   0.4807306100000000  0.8219575600000000  0.6830784100000000   0.3201756800000000  0.2186645000000000  0.9137186500000000   0.4138176900000000  0.4074133600000000  0.1518599500000000   0.4138176900000000  0.5925866399999999  0.6518599500000000   0.2461586500000000  0.9123572900000000  0.7250515300000000   0.4365586700000000  0.7378491100000000  0.8718924500000000   0.4365586700000000  0.2621508900000000  0.3718924500000000   0.9064621900000001  0.0324031900000000  0.4301513900000000   0.4807306100000000  0.1780424400000000  0.1830784100000000   0.7256896300000000  0.1647274800000000  0.8324969300000000vasp-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