# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6ddd2581-9a64-49ea-97a3-dfced1f23953/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 Rb7NaGe8 / Pa-3 (205) / materials id 14407](https://mdr.nims.go.jp/datasets/2a379c7c-8939-44c5-9587-5d1f6b4a85cd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  32</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  28</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 = 403.382200     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 Na Ge Rb   1.0    13.0683866799999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.0683866799999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.0683866799999997 Na Ge Rb   4  32  28Direct   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.7025207000000000  0.7025207000000000  0.7025207000000000   0.7974793000000000  0.2974793000000000  0.2025207000000000   0.2025207000000000  0.7974793000000000  0.2974793000000000   0.2974793000000000  0.2025207000000000  0.7974793000000000   0.2067845500000000  0.9259386400000000  0.4428722700000000   0.4428722700000000  0.2067845500000000  0.9259386400000000   0.9259386400000000  0.4428722700000000  0.2067845500000000   0.5740613600000000  0.5571277299999999  0.7067845500000001   0.9428722700000000  0.2932154500000000  0.0740613600000000   0.0740613600000000  0.9428722700000000  0.2932154500000000   0.0571277300000000  0.7932154499999999  0.4259386400000000   0.5571277299999999  0.7067845500000001  0.5740613600000000   0.4259386400000000  0.0571277300000000  0.7932154499999999   0.7025207000000000  0.7974793000000000  0.2025207000000000   0.7932154499999999  0.4259386400000000  0.0571277300000000   0.2932154500000000  0.0740613600000000  0.9428722700000000   0.7932154499999999  0.0740613600000000  0.5571277299999999   0.5571277299999999  0.7932154499999999  0.0740613600000000   0.0740613600000000  0.5571277299999999  0.7932154499999999   0.4259386400000000  0.4428722700000000  0.2932154500000000   0.0571277300000000  0.7067845500000001  0.9259386400000000   0.9259386400000000  0.0571277300000000  0.7067845500000001   0.9428722700000000  0.2067845500000000  0.5740613600000000   0.4428722700000000  0.2932154500000000  0.4259386400000000   0.5740613600000000  0.9428722700000000  0.2067845500000000   0.2932154500000000  0.4259386400000000  0.4428722700000000   0.2067845500000000  0.5740613600000000  0.9428722700000000   0.7067845500000001  0.9259386400000000  0.0571277300000000   0.7974793000000000  0.2025207000000000  0.7025207000000000   0.2025207000000000  0.7025207000000000  0.7974793000000000   0.7067845500000001  0.5740613600000000  0.5571277299999999   0.2974793000000000  0.2974793000000000  0.2974793000000000   0.8139810900000000  0.4583722700000000  0.7746722600000000   0.7746722600000000  0.8139810900000000  0.4583722700000000   0.1860189100000000  0.9583722700000000  0.7253277400000000   0.6860189100000000  0.5416277300000000  0.2746722600000000   0.7253277400000000  0.1860189100000000  0.9583722700000000   0.5416277300000000  0.2746722600000000  0.6860189100000000   0.9583722700000000  0.7253277400000000  0.1860189100000000   0.4583722700000000  0.7746722600000000  0.8139810900000000   0.9583722700000000  0.7746722600000000  0.6860189100000000   0.6860189100000000  0.9583722700000000  0.7746722600000000   0.7746722600000000  0.6860189100000000  0.9583722700000000   0.7253277400000000  0.3139810900000000  0.4583722700000000   0.2746722600000000  0.6860189100000000  0.5416277300000000   0.2253277400000000  0.1860189100000000  0.5416277300000000   0.8139810900000000  0.0416277300000000  0.2746722600000000   0.3139810900000000  0.4583722700000000  0.7253277400000000   0.2746722600000000  0.8139810900000000  0.0416277300000000   0.4583722700000000  0.7253277400000000  0.3139810900000000   0.0416277300000000  0.2746722600000000  0.8139810900000000   0.5416277300000000  0.2253277400000000  0.1860189100000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2253277400000000  0.3139810900000000  0.0416277300000000   0.3139810900000000  0.0416277300000000  0.2253277400000000   0.0416277300000000  0.2253277400000000  0.3139810900000000   0.1860189100000000  0.5416277300000000  0.2253277400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     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     1     1     1 0.000 0.000 0.000