# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d1fca7e2-c7f6-431d-97a7-b27f78222c87/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 K4Nb8Si(P2O17)2 / P-4m2 (115) / materials id 14873](https://mdr.nims.go.jp/datasets/54261b2e-f1f4-44dd-a53e-ece1bec3200b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  68</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   2</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   8</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   8</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>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 O Si P K Nb   1.0    10.6860939899999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.6860939899999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.4678314600000002 O Si P K Nb  34   1   4   4   8Direct   0.1976438400000000  0.1593262900000000  0.3129980000000000   0.8023561600000000  0.8406737100000000  0.3129980000000000   0.1593262900000000  0.8023561600000000  0.6870020000000000   0.8406737100000000  0.1976438400000000  0.6870020000000000   0.1976438400000000  0.8406737100000000  0.3129980000000000   0.8406737100000000  0.8023561600000000  0.6870020000000000   0.1593262900000000  0.1976438400000000  0.6870020000000000   0.8023561600000000  0.1593262900000000  0.3129980000000000   0.0000000000000000  0.8259901199999999  0.0406242300000000   0.8259901199999999  0.0000000000000000  0.9593757700000000   0.1740098800000000  0.0000000000000000  0.9593757700000000   0.0000000000000000  0.1740098800000000  0.0406242300000000   0.3738428300000000  0.5000000000000000  0.1482617000000000   0.5000000000000000  0.6261571699999999  0.8517383000000001   0.5000000000000000  0.3738428300000000  0.8517383000000001   0.6261571699999999  0.5000000000000000  0.1482617000000000   0.2145660600000000  0.3785048100000000  0.4563015300000000   0.0000000000000000  0.5000000000000000  0.2529962800000000   0.5000000000000000  0.0000000000000000  0.7470037199999999   0.8283220700000000  0.3629847100000000  0.0178496200000000   0.3629847100000000  0.1716779300000000  0.9821503800000000   0.6370152900000000  0.8283220700000000  0.9821503800000000   0.1716779300000000  0.6370152900000000  0.0178496200000000   0.6370152900000000  0.1716779300000000  0.9821503800000000   0.3629847100000000  0.8283220700000000  0.9821503800000000   0.8283220700000000  0.6370152900000000  0.0178496200000000   0.1716779300000000  0.3629847100000000  0.0178496200000000   0.7854339400000000  0.3785048100000000  0.4563015300000000   0.3785048100000000  0.2145660600000000  0.5436984700000000   0.6214951900000000  0.7854339400000000  0.5436984700000000   0.2145660600000000  0.6214951900000000  0.4563015300000000   0.6214951900000000  0.2145660600000000  0.5436984700000000   0.3785048100000000  0.7854339400000000  0.5436984700000000   0.7854339400000000  0.6214951900000000  0.4563015300000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2399991600000000  0.2399991600000000  0.5000000000000000   0.7600008400000000  0.2399991600000000  0.5000000000000000   0.7600008400000000  0.7600008400000000  0.5000000000000000   0.2399991600000000  0.7600008400000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2983982600000000   0.0000000000000000  0.5000000000000000  0.7016017400000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.1776360800000000  0.1776360800000000  0.0000000000000000   0.8223639200000000  0.8223639200000000  0.0000000000000000   0.1776360800000000  0.8223639200000000  0.0000000000000000   0.8223639200000000  0.1776360800000000  0.0000000000000000   0.1861866700000000  0.5000000000000000  0.2007848200000000   0.5000000000000000  0.8138133300000000  0.7992151800000000   0.5000000000000000  0.1861866700000000  0.7992151800000000   0.8138133300000000  0.5000000000000000  0.2007848200000000vasp-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     2     2     3 0.000 0.000 0.000