# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/19d3c2e2-fe17-4904-945a-56d69e6f54a7/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 Rb3AgSn3Se8 / P4/nbm (125) / materials id 571164](https://mdr.nims.go.jp/datasets/fa53a518-fbf9-4618-9628-cc97d9055202)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </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>    <rc><c>  24</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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 Rb Ag Sn Se   1.0     8.3423226699999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.3423226699999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.4350847200000008 Rb Ag Sn Se   6   2   6  16Direct   0.0000000000000000  0.0000000000000000  0.2252993500000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7747006500000000   0.5000000000000000  0.5000000000000000  0.2252993500000000   0.5000000000000000  0.5000000000000000  0.7747006500000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7399101900000000   0.5000000000000000  0.0000000000000000  0.2600898100000000   0.5000000000000000  0.0000000000000000  0.7399101900000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2600898100000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.8246841300000000  0.3246841300000000  0.3640683300000000   0.8372773900000000  0.6627226100000000  0.1251073500000000   0.1627226100000000  0.6627226100000000  0.8748926500000000   0.1627226100000000  0.3372773900000000  0.1251073500000000   0.6627226100000000  0.1627226100000000  0.1251073500000000   0.6753158699999999  0.1753158700000000  0.6359316699999999   0.3246841300000000  0.8246841300000000  0.6359316699999999   0.8246841300000000  0.6753158699999999  0.6359316699999999   0.1753158700000000  0.6753158699999999  0.3640683300000000   0.8372773900000000  0.3372773900000000  0.8748926500000000   0.3372773900000000  0.8372773900000000  0.1251073500000000   0.6627226100000000  0.8372773900000000  0.8748926500000000   0.3246841300000000  0.1753158700000000  0.3640683300000000   0.6753158699999999  0.8246841300000000  0.3640683300000000   0.3372773900000000  0.1627226100000000  0.8748926500000000   0.1753158700000000  0.3246841300000000  0.6359316699999999vasp-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     2     1 0.000 0.000 0.000