# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/267dd80b-cef3-4978-8eb4-8b3671a350fa/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 RbNb(GeO3)3 / P-6c2 (188) / materials id 540633](https://mdr.nims.go.jp/datasets/1670a1a5-6530-421b-9a2c-802c32ec74f6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  24</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 = 520.000000     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 Nb Ge O   1.0     7.0894735500000001    0.0000000000000000    0.0000000000000000    -3.5447367800000000    6.1396642000000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.2683485599999997 Rb Nb Ge O   2   2   6  18Direct   0.3333333300000000  0.6666666700000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7425140900000000  0.6220067300000001  0.7500000000000000   0.8794926400000000  0.2574859100000000  0.7500000000000000   0.3779932700000000  0.1205073600000000  0.7500000000000000   0.3779932700000000  0.2574859100000000  0.2500000000000000   0.8794926400000000  0.6220067300000001  0.2500000000000000   0.7425140900000000  0.1205073600000000  0.2500000000000000   0.9319130300000000  0.5294475900000000  0.7500000000000000   0.5975345700000000  0.0680869700000000  0.7500000000000000   0.4705524100000000  0.4024654300000000  0.7500000000000000   0.4705524100000000  0.0680869700000000  0.2500000000000000   0.5975345700000000  0.5294475900000000  0.2500000000000000   0.9319130300000000  0.4024654300000000  0.2500000000000000   0.7672062900000001  0.7717331900000000  0.6105629400000000   0.0045269000000000  0.2327937100000000  0.8894370600000000   0.2282668100000000  0.9954731000000000  0.8894370600000000   0.2282668100000000  0.9954731000000000  0.6105629400000000   0.0045269000000000  0.2327937100000000  0.6105629400000000   0.2282668100000000  0.2327937100000000  0.3894370600000000   0.0045269000000000  0.7717331900000000  0.3894370600000000   0.7672062900000001  0.9954731000000000  0.3894370600000000   0.0045269000000000  0.7717331900000000  0.1105629400000000   0.7672062900000001  0.9954731000000000  0.1105629400000000   0.7672062900000001  0.7717331900000000  0.8894370600000000   0.2282668100000000  0.2327937100000000  0.1105629400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     3     2 0.000 0.000 0.000