# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/073ed69d-45ff-4a18-aa22-af99cd58b576/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 NbAgO3 / Pbcm (57) / materials id 5537](https://mdr.nims.go.jp/datasets/89a84fb8-4930-4701-9b97-199158b7be7a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  16</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 Nb Ag   1.0     5.5492575300000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.6344965100000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.5912014200000009 O Nb Ag  24   8   8Direct   0.3164422400000000  0.2209688400000000  0.2500000000000000   0.3164422400000000  0.2790311600000000  0.7500000000000000   0.6835577600000000  0.7209688400000001  0.2500000000000000   0.6835577600000000  0.7790311599999999  0.7500000000000000   0.0481071900000000  0.9573998500000001  0.8571744600000000   0.0481071900000000  0.5426001499999999  0.1428255400000000   0.9518928100000000  0.4573998500000000  0.6428255400000000   0.9518928100000000  0.0426001500000000  0.3571744600000000   0.9518928100000000  0.0426001500000000  0.1428255400000000   0.9518928100000000  0.4573998500000000  0.8571744600000000   0.0481071900000000  0.5426001499999999  0.3571744600000000   0.0481071900000000  0.9573998500000001  0.6428255400000000   0.4522905100000000  0.5467593100000000  0.8928515200000000   0.4522905100000000  0.9532406900000000  0.1071484800000000   0.5477094900000000  0.0467593100000000  0.6071484800000000   0.5477094900000000  0.4532406900000000  0.3928515200000000   0.8212355700000000  0.7500000000000000  0.5000000000000000   0.1787644300000000  0.2500000000000000  0.0000000000000000   0.1787644300000000  0.2500000000000000  0.5000000000000000   0.8212355700000000  0.7500000000000000  0.0000000000000000   0.4522905100000000  0.5467593100000000  0.6071484800000000   0.4522905100000000  0.9532406900000000  0.3928515200000000   0.5477094900000000  0.0467593100000000  0.8928515200000000   0.5477094900000000  0.4532406900000000  0.1071484800000000   0.7431471800000000  0.7200443400000001  0.6250187100000000   0.7431471800000000  0.7799556599999999  0.3749812900000000   0.2568528200000000  0.2200443400000000  0.8749812900000000   0.2568528200000000  0.2799556600000000  0.1250187100000000   0.2568528200000000  0.2799556600000000  0.3749812900000000   0.2568528200000000  0.2200443400000000  0.6250187100000000   0.7431471800000000  0.7799556599999999  0.1250187100000000   0.7431471800000000  0.7200443400000001  0.8749812900000000   0.2420830200000000  0.7500000000000000  0.5000000000000000   0.7579169800000000  0.2500000000000000  0.0000000000000000   0.7579169800000000  0.2500000000000000  0.5000000000000000   0.2420830200000000  0.7500000000000000  0.0000000000000000   0.2358675700000000  0.7176264600000000  0.7500000000000000   0.2358675700000000  0.7823735400000000  0.2500000000000000   0.7641324300000000  0.2176264600000000  0.7500000000000000   0.7641324300000000  0.2823735400000000  0.2500000000000000vasp-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     3     1 0.000 0.000 0.000