# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9f8aede2-1245-4007-bcd4-08799c4d04e8/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 CsTiZnOF5 / Imma (74) / materials id 676448](https://mdr.nims.go.jp/datasets/1392c33c-48ec-4ccb-bee0-10612051de4e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  16</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  16</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  80</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 Cs Ti Zn O F   1.0     7.2479946399999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.3149185299999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.4764038799999994 Cs Ti Zn O F   4   4   4   4  20Direct   0.0000000000000000  0.2500000000000000  0.6152551399999999   0.5000000000000000  0.2500000000000000  0.8847448600000000   0.5000000000000000  0.7500000000000000  0.1152551400000000   0.0000000000000000  0.7500000000000000  0.3847448600000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.7500000000000000  0.7117079900000001   0.5000000000000000  0.7500000000000000  0.7882920099999999   0.5000000000000000  0.2500000000000000  0.2117079900000000   0.0000000000000000  0.2500000000000000  0.2882920100000000   0.7123793199999999  0.5617949900000000  0.6227293600000000   0.0000000000000000  0.2500000000000000  0.9263684200000000   0.2876206800000000  0.5617949900000000  0.6227293600000000   0.7123793199999999  0.9382050100000000  0.6227293600000000   0.2123793200000000  0.5617949900000000  0.8772706400000000   0.2876206800000000  0.9382050100000000  0.6227293600000000   0.7876206800000000  0.5617949900000000  0.8772706400000000   0.2123793200000000  0.9382050100000000  0.8772706400000000   0.5000000000000000  0.2500000000000000  0.5736315800000000   0.7876206800000000  0.9382050100000000  0.8772706400000000   0.2123793200000000  0.0617949900000000  0.1227293600000000   0.5000000000000000  0.7500000000000000  0.4263684200000000   0.7876206800000000  0.0617949900000000  0.1227293600000000   0.2123793200000000  0.4382050100000000  0.1227293600000000   0.7123793199999999  0.0617949900000000  0.3772706400000000   0.7876206800000000  0.4382050100000000  0.1227293600000000   0.2876206800000000  0.0617949900000000  0.3772706400000000   0.7123793199999999  0.4382050100000000  0.3772706400000000   0.0000000000000000  0.7500000000000000  0.0736315800000000   0.2876206800000000  0.4382050100000000  0.3772706400000000vasp-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     3     2 0.000 0.000 0.000