# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4aac83ce-4bea-4108-8400-d01d2074465e/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 Rb2NbCuSe4 / Fddd (70) / materials id 15222](https://mdr.nims.go.jp/datasets/0d9cfff3-1911-41ab-a459-73fed66fb94c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 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>    <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>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 479.242400     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 Cu Se Rb Nb   1.0     5.7104256099999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.8552748500000007    0.0000000000000000     0.0000000000000000    0.0000000000000000   24.3932615499999983 Cu Se Rb Nb   8  32  16   8Direct   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2491196000000000  0.6001437400000000  0.4435683500000000   0.2491196000000000  0.3998562600000000  0.5564316499999999   0.7508804000000000  0.6001437400000000  0.5564316499999999   0.7508804000000000  0.3998562600000000  0.4435683500000000   0.4991196000000000  0.6498562600000000  0.6935683500000001   0.4991196000000000  0.8501437400000000  0.8064316499999999   0.0008804000000000  0.8501437400000000  0.6935683500000001   0.0008804000000000  0.6498562600000000  0.8064316499999999   0.2491196000000000  0.1001437400000000  0.9435683500000001   0.2491196000000000  0.8998562600000000  0.0564316500000000   0.7508804000000000  0.1001437400000000  0.0564316500000000   0.7508804000000000  0.8998562600000000  0.9435683500000001   0.4991196000000000  0.1498562600000000  0.1935683500000000   0.4991196000000000  0.3501437400000000  0.3064316500000000   0.0008804000000000  0.3501437400000000  0.1935683500000000   0.0008804000000000  0.1498562600000000  0.3064316500000000   0.7491196000000000  0.6001437400000000  0.9435683500000001   0.7491196000000000  0.3998562600000000  0.0564316500000000   0.2508804000000000  0.6001437400000000  0.0564316500000000   0.2508804000000000  0.3998562600000000  0.9435683500000001   0.9991196000000000  0.6498562600000000  0.1935683500000000   0.9991196000000000  0.8501437400000000  0.3064316500000000   0.5008804000000000  0.8501437400000000  0.1935683500000000   0.5008804000000000  0.6498562600000000  0.3064316500000000   0.7491196000000000  0.1001437400000000  0.4435683500000000   0.7491196000000000  0.8998562600000000  0.5564316499999999   0.2508804000000000  0.1001437400000000  0.5564316499999999   0.2508804000000000  0.8998562600000000  0.4435683500000000   0.9991196000000000  0.1498562600000000  0.6935683500000001   0.9991196000000000  0.3501437400000000  0.8064316499999999   0.5008804000000000  0.3501437400000000  0.6935683500000001   0.5008804000000000  0.1498562600000000  0.8064316499999999   0.0000000000000000  0.5000000000000000  0.6793880200000000   0.5000000000000000  0.5000000000000000  0.8206119800000000   0.7500000000000000  0.7500000000000000  0.4293880200000000   0.2500000000000000  0.7500000000000000  0.5706119800000000   0.0000000000000000  0.0000000000000000  0.1793880200000000   0.5000000000000000  0.0000000000000000  0.3206119800000000   0.7500000000000000  0.2500000000000000  0.9293880200000000   0.2500000000000000  0.2500000000000000  0.0706119800000000   0.5000000000000000  0.5000000000000000  0.1793880200000000   0.0000000000000000  0.5000000000000000  0.3206119800000000   0.2500000000000000  0.7500000000000000  0.9293880200000000   0.7500000000000000  0.7500000000000000  0.0706119800000000   0.5000000000000000  0.0000000000000000  0.6793880200000000   0.0000000000000000  0.0000000000000000  0.8206119800000000   0.2500000000000000  0.2500000000000000  0.4293880200000000   0.7500000000000000  0.2500000000000000  0.5706119800000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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