# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/eace003c-ae45-4d08-9549-13ef57f01a41/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 Rb2VAgSe4 / Fddd (70) / materials id 14635](https://mdr.nims.go.jp/datasets/198df225-f6da-434c-8468-396475477852)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>V </c><c>     50.94100000</c><c>     11.00000000</c><c>  PAW_PBE V_pv 07Sep2000                </c></rc>    <rc><c>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  16</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 = 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/POSCAR-unitcell V Se Rb Ag   1.0     5.8920931500000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.6783364200000008    0.0000000000000000     0.0000000000000000    0.0000000000000000   23.6882784499999985 V Se Rb Ag   8  32  16   8Direct   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.2121387100000000  0.6003650100000000  0.9423071300000000   0.2121387100000000  0.3996349900000000  0.0576928700000000   0.9621387100000000  0.6496349900000000  0.6923071300000000   0.9621387100000000  0.8503650100000000  0.8076928700000000   0.7878612899999999  0.6003650100000000  0.0576928700000000   0.7878612899999999  0.3996349900000000  0.9423071300000000   0.5378612899999999  0.8503650100000000  0.6923071300000000   0.5378612899999999  0.6496349900000000  0.8076928700000000   0.2121387100000000  0.1003650100000000  0.4423071300000000   0.2121387100000000  0.8996349900000000  0.5576928700000000   0.9621387100000000  0.1496349900000000  0.1923071300000000   0.9621387100000000  0.3503650100000000  0.3076928700000000   0.7878612899999999  0.1003650100000000  0.5576928700000000   0.7878612899999999  0.8996349900000000  0.4423071300000000   0.5378612899999999  0.3503650100000000  0.1923071300000000   0.5378612899999999  0.1496349900000000  0.3076928700000000   0.7121387100000001  0.6003650100000000  0.4423071300000000   0.7121387100000001  0.3996349900000000  0.5576928700000000   0.4621387100000000  0.6496349900000000  0.1923071300000000   0.4621387100000000  0.8503650100000000  0.3076928700000000   0.2878612900000000  0.6003650100000000  0.5576928700000000   0.2878612900000000  0.3996349900000000  0.4423071300000000   0.0378612900000000  0.8503650100000000  0.1923071300000000   0.0378612900000000  0.6496349900000000  0.3076928700000000   0.7121387100000001  0.1003650100000000  0.9423071300000000   0.7121387100000001  0.8996349900000000  0.0576928700000000   0.4621387100000000  0.1496349900000000  0.6923071300000000   0.4621387100000000  0.3503650100000000  0.8076928700000000   0.2878612900000000  0.1003650100000000  0.0576928700000000   0.2878612900000000  0.8996349900000000  0.9423071300000000   0.0378612900000000  0.3503650100000000  0.6923071300000000   0.0378612900000000  0.1496349900000000  0.8076928700000000   0.5000000000000000  0.5000000000000000  0.6819299200000000   0.0000000000000000  0.5000000000000000  0.8180700800000000   0.7500000000000000  0.7500000000000000  0.9319299200000000   0.2500000000000000  0.7500000000000000  0.0680700800000000   0.5000000000000000  0.0000000000000000  0.1819299200000000   0.0000000000000000  0.0000000000000000  0.3180700800000000   0.7500000000000000  0.2500000000000000  0.4319299200000000   0.2500000000000000  0.2500000000000000  0.5680700800000000   0.0000000000000000  0.5000000000000000  0.1819299200000000   0.5000000000000000  0.5000000000000000  0.3180700800000000   0.2500000000000000  0.7500000000000000  0.4319299200000000   0.7500000000000000  0.7500000000000000  0.5680700800000000   0.0000000000000000  0.0000000000000000  0.6819299200000000   0.5000000000000000  0.0000000000000000  0.8180700800000000   0.2500000000000000  0.2500000000000000  0.9319299200000000   0.7500000000000000  0.2500000000000000  0.0680700800000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-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     3     1     1 0.000 0.000 0.000