# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e8d42121-73c0-4cc5-a6b4-1c52a343c566/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 K2TeOF4 / Cmcm (63) / materials id 11014](https://mdr.nims.go.jp/datasets/13e098e3-2bd6-4536-b884-41e299a0b185)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  64</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  32</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>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 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 F K Te   1.0     6.3179113300000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.7534234000000009    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.6792679100000001 O F K Te   4  16   8   4Direct   0.5000000000000000  0.2389504000000000  0.7500000000000000   0.0000000000000000  0.2610496000000000  0.2500000000000000   0.0000000000000000  0.7389504000000000  0.7500000000000000   0.5000000000000000  0.7610496000000000  0.2500000000000000   0.7380160600000000  0.1108779400000000  0.5347367100000000   0.2380160600000000  0.3891220600000000  0.4652632900000000   0.7380160600000000  0.1108779400000000  0.9652632900000000   0.2380160600000000  0.3891220600000000  0.0347367100000000   0.7619839400000000  0.3891220600000000  0.0347367100000000   0.2619839400000000  0.1108779400000000  0.9652632900000000   0.2619839400000000  0.1108779400000000  0.5347367100000000   0.7619839400000000  0.3891220600000000  0.4652632900000000   0.2380160600000000  0.6108779400000000  0.5347367100000000   0.7380160600000000  0.8891220600000000  0.4652632900000000   0.2380160600000000  0.6108779400000000  0.9652632900000000   0.7380160600000000  0.8891220600000000  0.0347367100000000   0.2619839400000000  0.8891220600000000  0.0347367100000000   0.7619839400000000  0.6108779400000000  0.9652632900000000   0.7619839400000000  0.6108779400000000  0.5347367100000000   0.2619839400000000  0.8891220600000000  0.4652632900000000   0.0000000000000000  0.0647986500000000  0.2500000000000000   0.5000000000000000  0.4352013500000000  0.7500000000000000   0.5000000000000000  0.2476888000000000  0.2500000000000000   0.0000000000000000  0.2523112000000000  0.7500000000000000   0.5000000000000000  0.5647986500000000  0.2500000000000000   0.0000000000000000  0.9352013500000000  0.7500000000000000   0.0000000000000000  0.7476887999999999  0.2500000000000000   0.5000000000000000  0.7523112000000001  0.7500000000000000   0.0000000000000000  0.3926367900000000  0.2500000000000000   0.5000000000000000  0.1073632100000000  0.7500000000000000   0.5000000000000000  0.8926367900000000  0.2500000000000000   0.0000000000000000  0.6073632099999999  0.7500000000000000vasp-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     3     1     3 0.000 0.000 0.000