# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9bbf24ba-5745-4b81-b063-ec115741d3f4/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 Rb3Sn4Au / Pmmn (59) / materials id 17401](https://mdr.nims.go.jp/datasets/5cfe27c9-3e4e-4c10-8ae8-7bad78622c0f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  48</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  12</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 313.407900     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 313.407900     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Rb Sn Au   1.0     6.8498611299999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.2462049299999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.5906439299999997 Rb Sn Au   6   8   2Direct   0.0000000000000000  0.0000000000000000  0.5463087300000000   0.5000000000000000  0.5000000000000000  0.4536912700000000   0.5000000000000000  0.7476361300000001  0.8217629800000000   0.5000000000000000  0.2523638700000000  0.8217629800000000   0.0000000000000000  0.7523638699999999  0.1782370200000000   0.0000000000000000  0.2476361300000000  0.1782370200000000   0.5000000000000000  0.8844351400000000  0.3251011800000000   0.5000000000000000  0.1155648600000000  0.3251011800000000   0.2670094400000000  0.0000000000000000  0.0329858700000000   0.7329905600000000  0.0000000000000000  0.0329858700000000   0.7670094400000000  0.5000000000000000  0.9670141300000000   0.2329905600000000  0.5000000000000000  0.9670141300000000   0.0000000000000000  0.3844351400000000  0.6748988200000000   0.0000000000000000  0.6155648600000000  0.6748988200000000   0.5000000000000000  0.0000000000000000  0.6827560400000000   0.0000000000000000  0.5000000000000000  0.3172439600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 313.407900     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     3 0.000 0.000 0.000