# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/24a05242-c5e6-4a22-9771-1bee8fa55b78/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 Sr(Ag3O2)2 / Pnna (52) / materials id 27352](https://mdr.nims.go.jp/datasets/349f55f8-ae26-4d7a-8586-a72613171a01)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>  48</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 Sr Ag   1.0     6.4273283599999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.3183911899999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.8546357100000002 O Sr Ag  16   4  24Direct   0.5946036800000001  0.8968586400000000  0.3275959700000000   0.5478803300000000  0.6192937600000000  0.5832251399999999   0.5478803300000000  0.8807062400000000  0.9167748600000000   0.9521196700000000  0.3807062400000000  0.5832251399999999   0.5946036800000001  0.6031413600000000  0.1724040300000000   0.9053963200000000  0.1031413600000000  0.3275959700000000   0.9053963200000000  0.3968586400000000  0.1724040300000000   0.4053963200000000  0.1031413600000000  0.6724040300000000   0.4053963200000000  0.3968586400000000  0.8275959700000000   0.9521196700000000  0.1192937600000000  0.9167748600000000   0.0946036800000000  0.8968586400000000  0.6724040300000000   0.0478803300000000  0.8807062400000000  0.0832251400000000   0.0478803300000000  0.6192937600000000  0.4167748600000000   0.4521196700000000  0.1192937600000000  0.0832251400000000   0.4521196700000000  0.3807062400000000  0.4167748600000000   0.0946036800000000  0.6031413600000000  0.8275959700000000   0.2500000000000000  0.0000000000000000  0.8833125100000000   0.2500000000000000  0.5000000000000000  0.6166874900000000   0.7500000000000000  0.0000000000000000  0.1166874900000000   0.7500000000000000  0.5000000000000000  0.3833125100000000   0.4213238000000000  0.2389765300000000  0.5384266599999998   0.9213238000000000  0.2389765300000000  0.4615733400000000   0.9213238000000000  0.2610234700000000  0.0384266600000000   0.5786762000000000  0.7610234700000000  0.4615733400000000   0.4057760900000000  0.7500000000000000  0.7500000000000000   0.0942239100000000  0.2500000000000000  0.7500000000000000   0.5942239100000000  0.2500000000000000  0.2500000000000000   0.9057760900000000  0.7500000000000000  0.2500000000000000   0.4213238000000000  0.2610234700000000  0.9615733400000001   0.0786762000000000  0.7610234700000000  0.5384266599999998   0.0786762000000000  0.7389765300000000  0.9615733400000001   0.2906526400000000  0.8774239500000000  0.2403294400000000   0.2906526400000000  0.6225760499999999  0.2596705600000000   0.2093473600000000  0.1225760500000000  0.2403294400000000   0.2093473600000000  0.3774239500000000  0.2596705600000000   0.7093473600000000  0.1225760500000000  0.7596705600000000   0.7093473600000000  0.3774239500000000  0.7403294400000000   0.7906526400000000  0.8774239500000000  0.7596705600000000   0.7906526400000000  0.6225760499999999  0.7403294400000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5786762000000000  0.7389765300000000  0.0384266600000000vasp-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     2     2 0.000 0.000 0.000