# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2f8f434e-ad38-4924-a746-18588a04213b/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 KSrNb2O6F / Immm (71) / materials id 579086](https://mdr.nims.go.jp/datasets/2b1209a7-2191-4d85-9280-441a5b2a3ce6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     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>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 Sr Nb O F   1.0     3.8813260900000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.7191391899999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   22.4457643299999994 K Sr Nb O F   4   4   8  24   4Direct   0.0000000000000000  0.5000000000000000  0.7359898499999999   0.5000000000000000  0.0000000000000000  0.7640101500000001   0.5000000000000000  0.0000000000000000  0.2359898500000000   0.0000000000000000  0.5000000000000000  0.2640101500000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.7463092099999999  0.6063580300000000   0.5000000000000000  0.2536907900000000  0.6063580300000000   0.0000000000000000  0.7536907900000001  0.8936419700000000   0.0000000000000000  0.2463092100000000  0.8936419700000000   0.0000000000000000  0.2463092100000000  0.1063580300000000   0.0000000000000000  0.7536907900000001  0.1063580300000000   0.5000000000000000  0.2536907900000000  0.3936419700000000   0.5000000000000000  0.7463092099999999  0.3936419700000000   0.0000000000000000  0.2215899300000000  0.8143908300000000   0.5000000000000000  0.5000000000000000  0.5770298600000000   0.5000000000000000  0.7522880100000000  0.9164296700000000   0.5000000000000000  0.7215899299999999  0.6856091700000000   0.0000000000000000  0.2522880100000000  0.5835703300000000   0.5000000000000000  0.2784100700000000  0.6856091700000000   0.0000000000000000  0.0000000000000000  0.9229701400000000   0.0000000000000000  0.5000000000000000  0.9078641600000000   0.0000000000000000  0.7784100700000001  0.8143908300000000   0.5000000000000000  0.2477119900000000  0.9164296700000000   0.0000000000000000  0.7477119900000000  0.5835703300000000   0.5000000000000000  0.0000000000000000  0.5921358400000001   0.5000000000000000  0.7215899299999999  0.3143908300000000   0.0000000000000000  0.0000000000000000  0.0770298600000000   0.0000000000000000  0.2522880100000000  0.4164296700000000   0.0000000000000000  0.2215899300000000  0.1856091700000000   0.5000000000000000  0.7522880100000000  0.0835703300000000   0.0000000000000000  0.7784100700000001  0.1856091700000000   0.5000000000000000  0.5000000000000000  0.4229701400000000   0.5000000000000000  0.0000000000000000  0.4078641600000000   0.5000000000000000  0.2784100700000000  0.3143908300000000   0.0000000000000000  0.7477119900000000  0.4164296700000000   0.5000000000000000  0.2477119900000000  0.0835703300000000   0.0000000000000000  0.5000000000000000  0.0921358400000000   0.5000000000000000  0.7743367100000000  0.5000000000000000   0.0000000000000000  0.7256632900000000  0.0000000000000000   0.0000000000000000  0.2743367100000000  0.0000000000000000   0.5000000000000000  0.2256632900000000  0.5000000000000000vasp-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     5     3     1 0.000 0.000 0.000