# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7a059973-9ab9-4695-ac47-7eae4879ddb4/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 Ag4Bi2O5 / Pnna (52) / materials id 28996](https://mdr.nims.go.jp/datasets/0ab3cd1c-dfc6-435c-8b62-93cd037fe2f7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>    <rc><c>  16</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    14.3297379399999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.7485710499999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.4709915900000006 O Ag Bi  20  16   8Direct   0.6156588900000000  0.6297930000000000  0.9064744300000001   0.8843411100000000  0.1297930000000000  0.5935255699999999   0.8843411100000000  0.3702070000000000  0.9064744300000001   0.6156588900000000  0.8702070000000000  0.5935255699999999   0.3843411100000000  0.3702070000000000  0.0935255700000000   0.1156588900000000  0.8702070000000000  0.4064744300000000   0.1156588900000000  0.6297930000000000  0.0935255700000000   0.3843411100000000  0.1297930000000000  0.4064744300000000   0.0437103800000000  0.4491302400000000  0.6314167900000001   0.4562896200000000  0.9491302400000000  0.8685832099999999   0.5437103800000000  0.4491302400000000  0.3685832100000000   0.9562896200000000  0.9491302400000000  0.1314167900000000   0.9562896200000000  0.5508697600000000  0.3685832100000000   0.5437103800000000  0.0508697600000000  0.1314167900000000   0.2500000000000000  0.5000000000000000  0.5592931600000000   0.2500000000000000  0.0000000000000000  0.9407068400000000   0.7500000000000000  0.5000000000000000  0.4407068400000000   0.0437103800000000  0.0508697600000000  0.8685832099999999   0.7500000000000000  0.0000000000000000  0.0592931600000000   0.4562896200000000  0.5508697600000000  0.6314167900000001   0.0821696500000000  0.9897892000000000  0.6364950300000001   0.4178303500000000  0.4897892000000000  0.8635049700000000   0.4178303500000000  0.0102108000000000  0.6364950300000001   0.0821696500000000  0.5102108000000001  0.8635049700000000   0.5821696500000000  0.9897892000000000  0.3635049700000000   0.9178303500000000  0.0102108000000000  0.3635049700000000   0.7500000000000000  0.5000000000000000  0.9310041000000000   0.7500000000000000  0.0000000000000000  0.5689959000000000   0.2500000000000000  0.5000000000000000  0.0689959000000000   0.2500000000000000  0.0000000000000000  0.4310041000000000   0.2484283800000000  0.2500000000000000  0.7500000000000000   0.2515716200000000  0.7500000000000000  0.7500000000000000   0.7515716200000000  0.7500000000000000  0.2500000000000000   0.7484283800000000  0.2500000000000000  0.2500000000000000   0.5821696500000000  0.5102108000000001  0.1364950300000000   0.9178303500000000  0.4897892000000000  0.1364950300000000   0.6109104900000000  0.4970391100000000  0.5928593000000000   0.8890895100000000  0.9970391100000000  0.9071407000000000   0.8890895100000000  0.5029608900000000  0.5928593000000000   0.6109104900000000  0.0029608900000000  0.9071407000000000   0.3890895100000000  0.5029608900000000  0.4071407000000000   0.1109104900000000  0.0029608900000000  0.0928593000000000   0.1109104900000000  0.4970391100000000  0.4071407000000000   0.3890895100000000  0.9970391100000000  0.0928593000000000vasp-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     1     3     2 0.000 0.000 0.000