# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a97d5d84-a487-49f4-bb4e-08a4ba93039a/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 SiAg2O3 / P2_12_12_1 (19) / materials id 28195](https://mdr.nims.go.jp/datasets/0f7422ec-17a0-4a04-a288-d2b7886bb476)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  48</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell O Si Ag   1.0     4.5584825599999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.8486036099999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.1220649100000006 O Si Ag  12   4   8Direct   0.8101695200000000  0.3493348600000000  0.7098222100000000   0.3101695200000000  0.1506651400000000  0.2901777900000000   0.1898304800000000  0.8493348600000000  0.7901777900000000   0.6898304800000000  0.6506651400000000  0.2098222100000000   0.3853489300000000  0.4280227300000000  0.0380894000000000   0.8853489300000000  0.0719772700000000  0.9619105999999999   0.6146510700000001  0.9280227300000000  0.4619106000000000   0.7080181500000000  0.3175220200000000  0.4505355100000000   0.7919818500000000  0.6824779800000000  0.9505355100000000   0.2919818500000000  0.8175220200000000  0.0494644900000000   0.2080181500000000  0.1824779800000000  0.5494644900000001   0.1146510700000000  0.5719772700000000  0.5380894000000001   0.4641151000000000  0.1384007900000000  0.4365973100000000   0.5358849000000000  0.6384007899999999  0.0634026900000000   0.9641151000000000  0.3615992100000000  0.5634026900000000   0.0358849000000000  0.8615992100000001  0.9365973100000000   0.8979691000000000  0.8686349600000001  0.6220087599999999   0.6020308999999999  0.1313650400000000  0.1220087600000000   0.1020309000000000  0.3686349600000000  0.8779912400000001   0.3979691000000000  0.6313650399999999  0.3779912400000000   0.4799756900000000  0.5962200000000000  0.7233104500000000   0.9799756900000000  0.9037800000000000  0.2766895500000000   0.5200243099999999  0.0962200000000000  0.7766895500000000   0.0200243100000000  0.4037800000000000  0.2233104500000000vasp-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     2 0.000 0.000 0.000