# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fe06b6d9-1b53-48d5-99a4-e5b07c26a00b/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 Ag2SO4 / Fddd (70) / materials id 5625](https://mdr.nims.go.jp/datasets/f7f32dcc-8285-43d7-a210-acd67f5c5e60)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  32</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </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 S Ag   1.0     5.4543866300000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.2305888599999992    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.2725376100000005 O S Ag  32   8  16Direct   0.5948435500000000  0.1718799600000000  0.8204311900000000   0.5948435500000000  0.3281200400000000  0.6795688100000000   0.9051564500000000  0.1718799600000000  0.6795688100000000   0.9051564500000000  0.3281200400000000  0.8204311900000000   0.1551564500000000  0.5781200399999999  0.4295688100000000   0.1551564500000000  0.4218799600000000  0.5704311900000000   0.8448435500000000  0.4218799600000000  0.4295688100000000   0.8448435500000000  0.5781200399999999  0.5704311900000000   0.5948435500000000  0.6718799600000001  0.3204311900000000   0.5948435500000000  0.8281200399999999  0.1795688100000000   0.9051564500000000  0.6718799600000001  0.1795688100000000   0.9051564500000000  0.8281200399999999  0.3204311900000000   0.1551564500000000  0.0781200400000000  0.9295688100000000   0.1551564500000000  0.9218799600000001  0.0704311900000000   0.8448435500000000  0.9218799600000001  0.9295688100000000   0.8448435500000000  0.0781200400000000  0.0704311900000000   0.0948435500000000  0.1718799600000000  0.3204311900000000   0.0948435500000000  0.3281200400000000  0.1795688100000000   0.4051564500000000  0.1718799600000000  0.1795688100000000   0.4051564500000000  0.3281200400000000  0.3204311900000000   0.6551564500000000  0.5781200399999999  0.9295688100000000   0.6551564500000000  0.4218799600000000  0.0704311900000000   0.3448435500000000  0.4218799600000000  0.9295688100000000   0.3448435500000000  0.5781200399999999  0.0704311900000000   0.0948435500000000  0.6718799600000001  0.8204311900000000   0.0948435500000000  0.8281200399999999  0.6795688100000000   0.4051564500000000  0.6718799600000001  0.6795688100000000   0.4051564500000000  0.8281200399999999  0.8204311900000000   0.6551564500000000  0.0781200400000000  0.4295688100000000   0.6551564500000000  0.9218799600000001  0.5704311900000000   0.3448435500000000  0.9218799600000001  0.4295688100000000   0.3448435500000000  0.0781200400000000  0.5704311900000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.4526350600000000  0.7500000000000000   0.7500000000000000  0.5473649400000000  0.7500000000000000   0.5000000000000000  0.2973649400000000  0.5000000000000000   0.0000000000000000  0.2026350600000000  0.5000000000000000   0.2500000000000000  0.9526350600000000  0.2500000000000000   0.7500000000000000  0.0473649400000000  0.2500000000000000   0.5000000000000000  0.7973649400000000  0.0000000000000000   0.0000000000000000  0.7026350600000000  0.0000000000000000   0.7500000000000000  0.4526350600000000  0.2500000000000000   0.2500000000000000  0.5473649400000000  0.2500000000000000   0.0000000000000000  0.2973649400000000  0.0000000000000000   0.5000000000000000  0.2026350600000000  0.0000000000000000   0.7500000000000000  0.9526350600000000  0.7500000000000000   0.2500000000000000  0.0473649400000000  0.7500000000000000   0.0000000000000000  0.7973649400000000  0.5000000000000000   0.5000000000000000  0.7026350600000000  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     4     2     2 0.000 0.000 0.000