# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/795f1026-8f5d-433f-b2ad-8bcfe2925750/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 K3H(SeO4)2 / C2/c (15) / materials id 23979](https://mdr.nims.go.jp/datasets/486133fb-872c-4535-973b-a52f26511a0f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <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>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 = 520.000000     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 H O K Se   1.0    15.0983835600000003    0.0000000000000000   -0.0786768500000000     0.0000000000000000    5.9800500999999997    0.0000000000000000    -2.4279881699999999    0.0000000000000000    9.8580828799999995 H O K Se   4  32  12   8Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.1284254700000000  0.4583802900000000  0.8797935500000000   0.3715745300000000  0.9583802900000000  0.6202064500000000   0.3715745300000000  0.0416197100000000  0.1202064500000000   0.1284254700000000  0.5416197100000000  0.3797935500000000   0.1552624600000000  0.2517106100000000  0.1287000700000000   0.3447375400000000  0.7517106099999999  0.3712999300000000   0.3447375400000000  0.2482893900000000  0.8712999299999999   0.1552624600000000  0.7482893900000001  0.6287000700000001   0.1594591200000000  0.9955060400000000  0.4025174100000000   0.3405408800000000  0.4955060400000000  0.0974825900000000   0.3405408800000000  0.5044939600000000  0.5974825900000000   0.1594591200000000  0.0044939600000000  0.9025174100000000   0.0016092000000000  0.8277003199999999  0.4363676800000000   0.4983908000000000  0.3277003200000000  0.0636323200000000   0.4983908000000000  0.6722996800000001  0.5636323200000000   0.0016092000000000  0.1722996800000000  0.9363676800000000   0.6284254700000000  0.9583802900000000  0.8797935500000000   0.8715745300000000  0.4583802900000000  0.6202064500000000   0.8715745300000000  0.5416197100000000  0.1202064500000000   0.6284254700000000  0.0416197100000000  0.3797935500000000   0.6552624600000000  0.7517106099999999  0.1287000700000000   0.8447375400000000  0.2517106100000000  0.3712999300000000   0.8447375400000000  0.7482893900000001  0.8712999299999999   0.6552624600000000  0.2482893900000000  0.6287000700000001   0.6594591200000000  0.4955060400000000  0.4025174100000000   0.8405408800000000  0.9955060400000000  0.0974825900000000   0.8405408800000000  0.0044939600000000  0.5974825900000000   0.6594591200000000  0.5044939600000000  0.9025174100000000   0.5016092000000000  0.3277003200000000  0.4363676800000000   0.9983908000000000  0.8277003199999999  0.0636323200000000   0.9983908000000000  0.1722996800000000  0.5636323200000000   0.5016092000000000  0.6722996800000001  0.9363676800000000   0.0000000000000000  0.2415704900000000  0.2500000000000000   0.0000000000000000  0.7584295100000000  0.7500000000000000   0.1925487800000000  0.2722852900000000  0.6514472900000000   0.3074512200000000  0.7722852900000000  0.8485527100000000   0.1925487800000000  0.7277147100000000  0.1514472900000000   0.3074512200000000  0.2277147100000000  0.3485527100000000   0.5000000000000000  0.7415704900000000  0.2500000000000000   0.5000000000000000  0.2584295100000000  0.7500000000000000   0.6925487800000000  0.7722852900000000  0.6514472900000000   0.8074512200000000  0.2722852900000000  0.8485527100000000   0.6925487800000000  0.2277147100000000  0.1514472900000000   0.8074512200000000  0.7277147100000000  0.3485527100000000   0.1168467700000000  0.7730408300000000  0.4620295100000000   0.3831532300000000  0.2730408300000000  0.0379704900000000   0.3831532300000000  0.7269591700000000  0.5379704900000000   0.1168467700000000  0.2269591700000000  0.9620295100000000   0.6168467700000000  0.2730408300000000  0.4620295100000000   0.8831532300000000  0.7730408300000000  0.0379704900000000   0.8831532300000000  0.2269591700000000  0.5379704900000000   0.6168467700000000  0.7269591700000000  0.9620295100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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