# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/388e4211-43f5-4e79-ae04-4986a3b942f7/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 KNbSi2O7 / P4bm (100) / materials id 560407](https://mdr.nims.go.jp/datasets/3f441f2b-62dc-4630-b8fb-5906e6174576)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>   8</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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 K Nb Si O   1.0     8.8300588399999995    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.8300588399999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.1587582699999999 K Nb Si O   4   4   8  28Direct   0.1791695800000000  0.6791695799999999  0.9923669700000000   0.3208304200000000  0.1791695800000000  0.9923669700000000   0.8208304200000001  0.3208304200000000  0.9923669700000000   0.6791695799999999  0.8208304200000001  0.9923669700000000   0.0000000000000000  0.0000000000000000  0.7218680399999999   0.0000000000000000  0.0000000000000000  0.2187758900000000   0.5000000000000000  0.5000000000000000  0.7218680399999999   0.5000000000000000  0.5000000000000000  0.2187758900000000   0.8766020600000000  0.6233979400000000  0.6948870600000000   0.1231678100000000  0.3768321900000000  0.3012349900000000   0.3768321900000000  0.8768321900000000  0.3012349900000000   0.6231678100000000  0.1231678100000000  0.3012349900000000   0.6233979400000000  0.1233979400000000  0.6948870600000000   0.3766020600000000  0.8766020600000000  0.6948870600000000   0.1233979400000000  0.3766020600000000  0.6948870600000000   0.8768321900000000  0.6231678100000000  0.3012349900000000   0.2115132800000000  0.9239637400000000  0.7638043200000000   0.2878377400000000  0.4233787200000000  0.2318204800000000   0.7115132800000000  0.5760362600000000  0.7638043200000000   0.9239637400000000  0.7884867200000000  0.7638043200000000   0.7878377400000001  0.0766212800000000  0.2318204800000000   0.5760362600000000  0.2884867200000000  0.7638043200000000   0.9233787200000000  0.7878377400000001  0.2318204800000000   0.6174797700000000  0.1174797700000000  0.4979982600000000   0.5766212800000000  0.2878377400000000  0.2318204800000000   0.8825202300000000  0.6174797700000000  0.4979982600000000   0.0000000000000000  0.5000000000000000  0.7686029900000000   0.0000000000000000  0.5000000000000000  0.2273423200000000   0.3825202300000000  0.8825202300000000  0.4979982600000000   0.5000000000000000  0.0000000000000000  0.7686029900000000   0.1174797700000000  0.3825202300000000  0.4979982600000000   0.2884867200000000  0.4239637400000000  0.7638043200000000   0.7121622599999999  0.5766212800000000  0.2318204800000000   0.2121622600000000  0.9233787200000000  0.2318204800000000   0.4233787200000000  0.7121622599999999  0.2318204800000000   0.5000000000000000  0.0000000000000000  0.2273423200000000   0.0000000000000000  0.0000000000000000  0.5001600300000000   0.0000000000000000  0.0000000000000000  0.9965770000000000   0.0766212800000000  0.2121622600000000  0.2318204800000000   0.4239637400000000  0.7115132800000000  0.7638043200000000   0.5000000000000000  0.5000000000000000  0.5001600300000000   0.0760362600000000  0.2115132800000000  0.7638043200000000   0.5000000000000000  0.5000000000000000  0.9965770000000000   0.7884867200000000  0.0760362600000000  0.7638043200000000vasp-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     2 0.000 0.000 0.000