# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/da9aeeeb-ff7f-4bd5-ae18-2d2383f1bb75/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 Rb2NbCuS4 / Fddd (70) / materials id 15221](https://mdr.nims.go.jp/datasets/af8bd2d2-5bd6-4a7b-ad59-e3ea19cf3fed)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <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>  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 S Cu Rb Nb   1.0     5.5231038799999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.4633835000000008    0.0000000000000000     0.0000000000000000    0.0000000000000000   23.6441600799999989 S Cu Rb Nb  32   8  16   8Direct   0.7477845500000000  0.5973899200000000  0.4454841400000000   0.7477845500000000  0.4026100800000000  0.5545158600000000   0.2522154500000000  0.5973899200000000  0.5545158600000000   0.2522154500000000  0.4026100800000000  0.4454841400000000   0.4977845500000000  0.3473899200000000  0.8045158600000000   0.0022154500000000  0.3473899200000000  0.6954841400000000   0.4977845500000000  0.1526100800000000  0.6954841400000000   0.0022154500000000  0.1526100800000000  0.8045158600000000   0.7477845500000000  0.0973899200000000  0.9454841400000000   0.7477845500000000  0.9026100800000000  0.0545158600000000   0.2522154500000000  0.0973899200000000  0.0545158600000000   0.2522154500000000  0.9026100800000000  0.9454841400000000   0.4977845500000000  0.8473899200000000  0.3045158600000000   0.0022154500000000  0.8473899200000000  0.1954841400000000   0.4977845500000000  0.6526100800000000  0.1954841400000000   0.0022154500000000  0.6526100800000000  0.3045158600000000   0.2477845500000000  0.5973899200000000  0.9454841400000000   0.2477845500000000  0.4026100800000000  0.0545158600000000   0.7522154500000000  0.5973899200000000  0.0545158600000000   0.7522154500000000  0.4026100800000000  0.9454841400000000   0.9977845500000000  0.3473899200000000  0.3045158600000000   0.5022154500000000  0.3473899200000000  0.1954841400000000   0.9977845500000000  0.1526100800000000  0.1954841400000000   0.5022154500000000  0.1526100800000000  0.3045158600000000   0.2477845500000000  0.0973899200000000  0.4454841400000000   0.2477845500000000  0.9026100800000000  0.5545158600000000   0.7522154500000000  0.0973899200000000  0.5545158600000000   0.7522154500000000  0.9026100800000000  0.4454841400000000   0.9977845500000000  0.8473899200000000  0.8045158600000000   0.5022154500000000  0.8473899200000000  0.6954841400000000   0.9977845500000000  0.6526100800000000  0.6954841400000000   0.5022154500000000  0.6526100800000000  0.8045158600000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.6782142400000000   0.0000000000000000  0.5000000000000000  0.8217857600000000   0.2500000000000000  0.2500000000000000  0.5717857600000000   0.7500000000000000  0.2500000000000000  0.4282142400000000   0.5000000000000000  0.0000000000000000  0.1782142400000000   0.0000000000000000  0.0000000000000000  0.3217857600000000   0.2500000000000000  0.7500000000000000  0.0717857600000000   0.7500000000000000  0.7500000000000000  0.9282142400000000   0.0000000000000000  0.5000000000000000  0.1782142400000000   0.5000000000000000  0.5000000000000000  0.3217857600000000   0.7500000000000000  0.2500000000000000  0.0717857600000000   0.2500000000000000  0.2500000000000000  0.9282142400000000   0.0000000000000000  0.0000000000000000  0.6782142400000000   0.5000000000000000  0.0000000000000000  0.8217857600000000   0.7500000000000000  0.7500000000000000  0.5717857600000000   0.2500000000000000  0.7500000000000000  0.4282142400000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  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     4     1     1 0.000 0.000 0.000