# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bea8399a-f07f-4cde-a2d6-d8b61e5d80e4/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 Ag5BiO4 / P2_1/c (14) / materials id 28812](https://mdr.nims.go.jp/datasets/028d8eca-4e4b-47d9-bf31-db8a1cd3d41b)

## 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>  40</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>   8</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 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 Ag Bi   1.0     5.8551482200000002    0.0000000000000000    0.0192362100000000     0.0000000000000000    8.8739979600000005    0.0000000000000000    -5.5754284600000004    0.0000000000000000   12.1903230100000002 O Ag Bi  16  20   4Direct   0.9844590600000001  0.6378642200000000  0.8715568200000000   0.0155409400000000  0.1378642200000000  0.6284431800000000   0.0155409400000000  0.3621357800000000  0.1284431800000000   0.9844590600000001  0.8621357800000000  0.3715568200000000   0.3135824200000000  0.0878846200000000  0.3114768400000000   0.6864175800000001  0.5878846200000001  0.1885231600000000   0.0681446400000000  0.8665955000000000  0.0611373500000000   0.9318553600000000  0.3665955000000000  0.4388626500000000   0.9318553600000000  0.1334045000000000  0.9388626500000000   0.0681446400000000  0.6334044999999999  0.5611373500000000   0.5534666200000000  0.8678926700000000  0.8781292800000000   0.4465333800000000  0.3678926700000000  0.6218707200000000   0.4465333800000000  0.1321073300000000  0.1218707200000000   0.5534666200000000  0.6321073300000000  0.3781292800000000   0.6864175800000001  0.9121153800000000  0.6885231600000000   0.3135824200000000  0.4121153800000000  0.8114768400000000   0.1347075700000000  0.2726636100000000  0.8813390200000000   0.1347075700000000  0.2273363900000000  0.3813390200000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.4014072400000000  0.8566126000000001  0.3568731100000000   0.5985927600000001  0.3566126000000000  0.1431268900000000   0.5985927600000001  0.1433874000000000  0.6431268900000000   0.4014072400000000  0.6433873999999999  0.8568731100000000   0.2851933200000000  0.0103920600000000  0.7535582900000000   0.7148066800000000  0.5103920600000000  0.7464417100000000   0.7148066800000000  0.9896079400000000  0.2464417100000000   0.2851933200000000  0.4896079400000000  0.2535582900000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.3814642900000000  0.7321130499999999  0.1266529800000000   0.6185357100000000  0.2321130500000000  0.3733470200000000   0.6185357100000000  0.2678869500000000  0.8733470200000000   0.3814642900000000  0.7678869500000001  0.6266529800000000   0.8652924300000000  0.7273363900000001  0.1186609800000000   0.8652924300000000  0.7726636099999999  0.6186609800000000   0.9239948000000000  0.6163479100000000  0.3739585900000000   0.0760052000000000  0.1163479100000000  0.1260414100000000   0.0760052000000000  0.3836520900000000  0.6260414100000000   0.9239948000000000  0.8836520900000000  0.8739585900000000vasp-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