# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d972138c-f86a-4004-968c-9e32d94b4e3b/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 Nb4Ag2O11 / R3c (161) / materials id 984755](https://mdr.nims.go.jp/datasets/6170637f-9463-4ab5-a213-28144349ee45)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  12</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  66</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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 Nb Ag O   1.0     6.2096897599999998    0.0000000000000000    0.0000000000000000    -3.1048448799999999    5.3777490700000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   37.5928443999999971 Nb Ag O  24  12  66Direct   0.0000000000000000  0.0000000000000000  0.0037086800000000   0.3333333300000000  0.6666666700000000  0.1703753500000000   0.3702936600000000  0.0047389400000000  0.2512204400000000   0.9952610600000000  0.3655547200000000  0.2512204400000000   0.6344452800000000  0.6297063400000000  0.2512204400000000   0.3011119400000000  0.3380722800000000  0.0845537700000000   0.0369603200000000  0.6988880600000000  0.0845537700000000   0.6619277200000000  0.9630396800000000  0.0845537700000000   0.6666666700000000  0.3333333300000000  0.3370420200000000   0.0000000000000000  0.0000000000000000  0.5037086800000000   0.0369603200000000  0.3380722800000000  0.5845537700000000   0.6619277200000000  0.6988880600000000  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0.6885438400000000  0.0744235200000000  0.3617142800000000   0.3858796700000000  0.3114561600000000  0.3617142800000000   0.9255764800000000  0.6141203300000000  0.3617142800000000   0.7575779300000001  0.7239131500000000  0.9673364600000000   0.2760868500000000  0.0336647900000000  0.9673364600000000   0.9663352100000000  0.2424220700000000  0.9673364600000000   0.6330018800000000  0.0572464900000000  0.8006697899999999   0.4242446000000000  0.3669981200000000  0.8006697899999999   0.9427535100000000  0.5757554000000000  0.8006697899999999   0.3333333300000000  0.6666666700000000  0.7567144400000000   0.6666666700000000  0.3333333300000000  0.9233811100000000   0.6666666700000000  0.3333333300000000  0.7360352700000000   0.0000000000000000  0.0000000000000000  0.9027019400000000   0.0788551800000000  0.6649364600000001  0.9154674800000000   0.3350635400000000  0.4139187100000000  0.9154674800000000   0.5860812900000000  0.9211448200000000  0.9154674800000000   0.2527479600000000  0.9982697900000000  0.7488008200000000   0.7455218500000000  0.7472520400000000  0.7488008200000000   0.0017302100000000  0.2544781500000000  0.7488008200000000   0.3858796700000000  0.0744235200000000  0.8617142799999999   0.9255764800000000  0.3114561600000000  0.8617142799999999   0.6885438400000000  0.6141203300000000  0.8617142799999999   0.3552105100000000  0.4077568500000000  0.6950476200000000   0.0525463300000000  0.6447894900000000  0.6950476200000000   0.5922431500000001  0.9474536700000000  0.6950476200000000vasp-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     4     1 0.000 0.000 0.000