# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/de90d5a9-12d8-4af4-8a4d-7b2b09dc9cfe/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 RbGeBr3 / Pna2_1 (33) / materials id 28558](https://mdr.nims.go.jp/datasets/537635a5-2e17-4607-8a91-ebf504e2652b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     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>  16</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  48</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  16</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ge Br Rb   1.0     7.8661749600000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.5643171100000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.0533536699999999 Ge Br Rb   4  12   4Direct   0.4805085500000000  0.4904781300000000  0.5154264700000000   0.5194914500000001  0.5095218699999999  0.0154264700000000   0.9805085500000000  0.0095218700000000  0.5154264700000000   0.0194914500000000  0.9904781300000000  0.0154264700000000   0.7851568100000000  0.3036976800000000  0.0316438000000000   0.2851568100000000  0.1963023200000000  0.0316438000000000   0.7148431900000001  0.8036976800000000  0.5316438000000000   0.8009963500000000  0.2901874900000000  0.4726405200000000   0.3009963500000000  0.2098125100000000  0.4726405200000000   0.6990036500000000  0.7901874900000000  0.9726405200000000   0.4967575200000000  0.4382805900000000  0.7445463299999999   0.1990036500000000  0.7098125100000000  0.9726405200000000   0.0032424800000000  0.9382805900000000  0.2445463300000000   0.5032424799999999  0.5617194100000000  0.2445463300000000   0.9967575200000000  0.0617194100000000  0.7445463299999999   0.2148431900000000  0.6963023200000000  0.5316438000000000   0.4378636300000000  0.9781269500000001  0.7509428800000000   0.0621363700000000  0.4781269500000000  0.2509428800000000   0.9378636299999999  0.5218730499999999  0.7509428800000000   0.5621363699999999  0.0218730500000000  0.2509428800000000vasp-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     2     3     2 0.000 0.000 0.000