# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b8a93fbe-939b-448e-b929-f0fadcf78d37/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 K2AgI3 / Pnma (62) / materials id 569943](https://mdr.nims.go.jp/datasets/9a7b5f1e-0acc-45c5-b41e-4b8804e157e0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  24</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  72</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 387.224500     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 = 387.224500     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 K Ag I   1.0     9.9362527699999994    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.7193873100000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.3060120399999988 K Ag I   8   4  12Direct   0.2464108900000000  0.7500000000000000  0.4611882200000000   0.7535891100000001  0.2500000000000000  0.5388117800000001   0.7464108899999999  0.7500000000000000  0.0388117800000000   0.2535891100000000  0.2500000000000000  0.9611882200000000   0.9234604100000000  0.7500000000000000  0.7878094099999999   0.5765395900000000  0.2500000000000000  0.2878094100000000   0.4234604100000000  0.7500000000000000  0.7121905900000001   0.0765395900000000  0.2500000000000000  0.2121905900000000   0.1348410900000000  0.2500000000000000  0.6366142400000000   0.6348410900000000  0.2500000000000000  0.8633857600000000   0.8651589100000000  0.7500000000000000  0.3633857600000000   0.3651589100000000  0.7500000000000000  0.1366142400000000   0.4958821700000000  0.7500000000000000  0.8997858400000001   0.0041178300000000  0.2500000000000000  0.3997858400000000   0.6909405399999999  0.2500000000000000  0.7210606600000000   0.8090594600000001  0.7500000000000000  0.2210606600000000   0.8849531600000000  0.2500000000000000  0.9295830100000000   0.1150468400000000  0.7500000000000000  0.0704169900000000   0.5041178300000000  0.2500000000000000  0.1002141600000000   0.6150468400000000  0.7500000000000000  0.4295830100000000   0.3849531600000000  0.2500000000000000  0.5704169900000000   0.3090594600000000  0.7500000000000000  0.2789393400000000   0.1909405400000000  0.2500000000000000  0.7789393400000000   0.9958821700000000  0.7500000000000000  0.6002141599999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     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     2     4     1 0.000 0.000 0.000