# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/95ebc07b-11c1-40df-9f71-2d45899c54da/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 Rb3AsSe4 / Pnma (62) / materials id 18305](https://mdr.nims.go.jp/datasets/7e1e52e5-e672-4043-949d-f387eddd3276)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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>  48</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 375.246300     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 As Se Rb   1.0     9.5503042699999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.2747921800000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.1644890300000004 As Se Rb   4  16  12Direct   0.7620811900000000  0.7500000000000000  0.9737124200000000   0.2379188100000000  0.2500000000000000  0.0262875800000000   0.7379188100000000  0.2500000000000000  0.4737124200000000   0.2620811900000000  0.7500000000000000  0.5262875800000000   0.3634992600000000  0.0762336400000000  0.9749722800000000   0.8634992600000000  0.4237663600000000  0.5250277200000000   0.1365007400000000  0.9237663600000000  0.4749722800000000   0.6365007400000000  0.5762336400000000  0.0250277200000000   0.0235926700000000  0.2500000000000000  0.9118144600000000   0.5235926700000000  0.2500000000000000  0.5881855400000000   0.4764073300000000  0.7500000000000000  0.4118144600000000   0.9764073300000000  0.7500000000000000  0.0881855400000000   0.6365007400000000  0.9237663600000000  0.0250277200000000   0.3634992600000000  0.4237663600000000  0.9749722800000000   0.8634992600000000  0.0762336400000000  0.5250277200000000   0.1365007400000000  0.5762336400000000  0.4749722800000000   0.8116764900000000  0.7500000000000000  0.7494734100000000   0.3116764900000000  0.7500000000000000  0.7505265900000000   0.6883235100000000  0.2500000000000000  0.2494734100000000   0.1883235100000000  0.2500000000000000  0.2505265900000000   0.6554558400000000  0.2500000000000000  0.9163653000000000   0.1554558400000000  0.2500000000000000  0.5836347000000000   0.8445441600000000  0.7500000000000000  0.4163653000000000   0.3445441600000000  0.7500000000000000  0.0836347000000000   0.0592591800000000  0.9567626400000000  0.8090219199999999   0.5592591800000000  0.5432373600000000  0.6909780800000001   0.4407408200000000  0.0432373600000000  0.3090219200000000   0.9407408200000000  0.4567626400000000  0.1909780800000000   0.9407408200000000  0.0432373600000000  0.1909780800000000   0.4407408200000000  0.4567626400000000  0.3090219200000000   0.5592591800000000  0.9567626400000000  0.6909780800000001   0.0592591800000000  0.5432373600000000  0.8090219199999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     2 0.000 0.000 0.000