# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8cd44b18-c97c-481c-9874-ed2bc0aa0e1f/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 Nb3AgO8 / Ibam (72) / materials id 16837](https://mdr.nims.go.jp/datasets/1714a3e7-e875-4024-a260-f9b7844f5acd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 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>  24</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>   8</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     7.4310542100000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.4168624500000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.0300396599999999 O Nb Ag  32  12   4Direct   0.6912028299999999  0.1434585500000000  0.7975828400000000   0.3087971700000000  0.8565414500000000  0.7975828400000000   0.6912028299999999  0.8565414500000000  0.7024171600000000   0.3087971700000000  0.1434585500000000  0.7024171600000000   0.3087971700000000  0.8565414500000000  0.2024171600000000   0.6912028299999999  0.1434585500000000  0.2024171600000000   0.3087971700000000  0.1434585500000000  0.2975828400000000   0.6912028299999999  0.8565414500000000  0.2975828400000000   0.4917267400000000  0.6667122000000000  0.0000000000000000   0.5082732599999999  0.3332878000000000  0.0000000000000000   0.4917267400000000  0.3332878000000000  0.5000000000000000   0.5082732599999999  0.6667122000000000  0.5000000000000000   0.6114953700000000  0.9286149400000000  0.0000000000000000   0.3885046300000000  0.0713850600000000  0.0000000000000000   0.6114953700000000  0.0713850600000000  0.5000000000000000   0.3885046300000000  0.9286149400000000  0.5000000000000000   0.1912028300000000  0.6434585500000001  0.2975828400000000   0.8087971700000001  0.3565414500000000  0.2975828400000000   0.1912028300000000  0.3565414500000000  0.2024171600000000   0.8087971700000001  0.6434585500000001  0.2024171600000000   0.8087971700000001  0.3565414500000000  0.7024171600000000   0.1912028300000000  0.6434585500000001  0.7024171600000000   0.8087971700000001  0.6434585500000001  0.7975828400000000   0.1912028300000000  0.3565414500000000  0.7975828400000000   0.9917267400000001  0.1667122000000000  0.5000000000000000   0.0082732600000000  0.8332878000000000  0.5000000000000000   0.9917267400000001  0.8332878000000000  0.0000000000000000   0.0082732600000000  0.1667122000000000  0.0000000000000000   0.1114953700000000  0.4286149400000000  0.5000000000000000   0.8885046300000000  0.5713850600000000  0.5000000000000000   0.1114953700000000  0.5713850600000000  0.0000000000000000   0.8885046300000000  0.4286149400000000  0.0000000000000000   0.2450520100000000  0.7688619700000000  0.5000000000000000   0.7549479900000000  0.2311380300000000  0.5000000000000000   0.2450520100000000  0.2311380300000000  0.0000000000000000   0.7549479900000000  0.7688619700000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.7450520100000000  0.2688619700000000  0.0000000000000000   0.2549479900000000  0.7311380300000000  0.0000000000000000   0.7450520100000000  0.7311380300000000  0.5000000000000000   0.2549479900000000  0.2688619700000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  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     3     2     3 0.000 0.000 0.000