# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a6ed53ad-424a-4876-86b4-966480eff8dc/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 S2O5F2 / P-42_1c (114) / materials id 28676](https://mdr.nims.go.jp/datasets/2f2771c8-1fe8-49bb-8b5c-22df80c663b7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  32</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </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 S   1.0     7.6907836300000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.6907836300000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.6954767700000009 O F S  20   8   8Direct   0.2052186100000000  0.5241159000000000  0.5144265600000000   0.2899921100000000  0.3877986000000000  0.7402578200000001   0.1122014000000000  0.2100078900000000  0.2402578200000000   0.3877986000000000  0.7100078900000000  0.2597421800000000   0.6122014000000000  0.2899921100000000  0.2597421800000000   0.2100078900000000  0.8877986000000000  0.7597421799999999   0.7899921100000000  0.1122014000000000  0.7597421799999999   0.8877986000000000  0.7899921100000000  0.2402578200000000   0.0000000000000000  0.5000000000000000  0.2136849300000000   0.5000000000000000  0.0000000000000000  0.7863150700000000   0.5000000000000000  0.0000000000000000  0.2863150700000000   0.0000000000000000  0.5000000000000000  0.7136849300000000   0.0241159000000000  0.7052186100000000  0.0144265600000000   0.7947813900000000  0.4758841000000000  0.5144265600000000   0.2947813900000000  0.0241159000000000  0.9855734400000000   0.4758841000000000  0.2052186100000000  0.4855734400000000   0.5241159000000000  0.7947813900000000  0.4855734400000000   0.9758841000000000  0.2947813900000000  0.0144265600000000   0.7052186100000000  0.9758841000000000  0.9855734400000000   0.7100078900000000  0.6122014000000000  0.7402578200000001   0.7472969300000001  0.5905732600000000  0.0848088100000000   0.5905732600000000  0.2527030700000000  0.9151911900000000   0.4094267400000000  0.7472969300000001  0.9151911900000000   0.7527030700000000  0.0905732600000000  0.4151911900000000   0.2472969300000000  0.9094267400000000  0.4151911900000000   0.2527030700000000  0.4094267400000000  0.0848088100000000   0.0905732600000000  0.2472969300000000  0.5848088100000000   0.9094267400000000  0.7527030700000000  0.5848088100000000   0.8295431000000000  0.5766367500000000  0.6334013800000000   0.1704569000000000  0.4233632500000000  0.6334013800000000   0.0766367500000000  0.3295431000000000  0.1334013800000000   0.4233632500000000  0.8295431000000000  0.3665986200000000   0.5766367500000000  0.1704569000000000  0.3665986200000000   0.3295431000000000  0.9233632500000000  0.8665986200000000   0.6704569000000000  0.0766367500000000  0.8665986200000000   0.9233632500000000  0.6704569000000000  0.1334013800000000vasp-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