# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3b446543-5b5d-4a0d-a4ab-b94070f766f5/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 Rb2AgCl3 / Pnma (62) / materials id 29693](https://mdr.nims.go.jp/datasets/08443e94-5e6b-4d5c-8ca9-492e49ff8f31)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  48</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  72</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </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 Ag Rb Cl   1.0     9.1301954999999992    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.4258153199999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.7100676200000002 Ag Rb Cl   4   8  12Direct   0.6258350699999999  0.7500000000000000  0.1328833800000000   0.3741649300000000  0.2500000000000000  0.8671166200000000   0.1258350700000000  0.7500000000000000  0.3671166200000000   0.8741649300000001  0.2500000000000000  0.6328833800000000   0.9215237500000000  0.2500000000000000  0.2133419400000000   0.0784762500000000  0.7500000000000000  0.7866580599999999   0.4215237500000000  0.2500000000000000  0.2866580600000000   0.5784762500000000  0.7500000000000000  0.7133419400000001   0.2442370400000000  0.7500000000000000  0.0425244800000000   0.7557629600000000  0.2500000000000000  0.9574755200000000   0.7442370400000000  0.7500000000000000  0.4574755200000000   0.2557629600000000  0.2500000000000000  0.5425244800000000   0.8793414800000000  0.7500000000000000  0.0730508200000000   0.1206585200000000  0.2500000000000000  0.9269491800000000   0.3793414800000000  0.7500000000000000  0.4269491800000000   0.6206585200000000  0.2500000000000000  0.5730508200000000   0.6842034699999999  0.7500000000000000  0.2741405000000000   0.3157965300000000  0.2500000000000000  0.7258595000000000   0.1842034700000000  0.7500000000000000  0.2258595000000000   0.8157965300000000  0.2500000000000000  0.7741405000000000   0.4993891000000000  0.2500000000000000  0.0991571300000000   0.5006109000000001  0.7500000000000000  0.9008428700000000   0.9993891000000000  0.2500000000000000  0.4008428700000000   0.0006109000000000  0.7500000000000000  0.5991571300000000vasp-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