# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cba4efae-afe0-4eb4-a9ee-634f49683403/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 Rb2TaCuSe4 / Fddd (70) / materials id 11924](https://mdr.nims.go.jp/datasets/54ce6a9a-4d06-4729-933e-28ca73dc50d3)

## 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>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </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 Ta   1.0     5.7055667500000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.8805046599999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   24.4381028499999999 Cu Se Rb Ta   8  32  16   8Direct   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.2530505600000000  0.5998260399999999  0.5563520300000000   0.2530505600000000  0.4001739600000000  0.4436479700000000   0.7469494400000001  0.5998260399999999  0.4436479700000000   0.7469494400000001  0.4001739600000000  0.5563520300000000   0.0030505600000000  0.3498260400000000  0.6936479700000000   0.0030505600000000  0.1501739600000000  0.8063520300000000   0.4969494400000000  0.3498260400000000  0.8063520300000000   0.4969494400000000  0.1501739600000000  0.6936479700000000   0.2530505600000000  0.0998260400000000  0.0563520300000000   0.2530505600000000  0.9001739600000001  0.9436479700000000   0.7469494400000001  0.0998260400000000  0.9436479700000000   0.7469494400000001  0.9001739600000001  0.0563520300000000   0.0030505600000000  0.8498260399999999  0.1936479700000000   0.0030505600000000  0.6501739600000001  0.3063520300000000   0.4969494400000000  0.8498260399999999  0.3063520300000000   0.4969494400000000  0.6501739600000001  0.1936479700000000   0.7530505600000000  0.5998260399999999  0.0563520300000000   0.7530505600000000  0.4001739600000000  0.9436479700000000   0.2469494400000000  0.5998260399999999  0.9436479700000000   0.2469494400000000  0.4001739600000000  0.0563520300000000   0.5030505599999999  0.3498260400000000  0.1936479700000000   0.5030505599999999  0.1501739600000000  0.3063520300000000   0.9969494400000000  0.3498260400000000  0.3063520300000000   0.9969494400000000  0.1501739600000000  0.1936479700000000   0.7530505600000000  0.0998260400000000  0.5563520300000000   0.7530505600000000  0.9001739600000001  0.4436479700000000   0.2469494400000000  0.0998260400000000  0.4436479700000000   0.2469494400000000  0.9001739600000001  0.5563520300000000   0.5030505599999999  0.8498260399999999  0.6936479700000000   0.5030505599999999  0.6501739600000001  0.8063520300000000   0.9969494400000000  0.8498260399999999  0.8063520300000000   0.9969494400000000  0.6501739600000001  0.6936479700000000   0.5000000000000000  0.5000000000000000  0.6794474200000000   0.0000000000000000  0.5000000000000000  0.8205525800000000   0.2500000000000000  0.2500000000000000  0.5705525800000000   0.7500000000000000  0.2500000000000000  0.4294474200000000   0.5000000000000000  0.0000000000000000  0.1794474200000000   0.0000000000000000  0.0000000000000000  0.3205525800000000   0.2500000000000000  0.7500000000000000  0.0705525800000000   0.7500000000000000  0.7500000000000000  0.9294474200000000   0.0000000000000000  0.5000000000000000  0.1794474200000000   0.5000000000000000  0.5000000000000000  0.3205525800000000   0.7500000000000000  0.2500000000000000  0.0705525800000000   0.2500000000000000  0.2500000000000000  0.9294474200000000   0.0000000000000000  0.0000000000000000  0.6794474200000000   0.5000000000000000  0.0000000000000000  0.8205525800000000   0.7500000000000000  0.7500000000000000  0.5705525800000000   0.2500000000000000  0.7500000000000000  0.4294474200000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000vasp-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