# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0f4d204a-53f3-481e-9ffd-aec19711d64b/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 Rb2TeBr6 / I4/m (87) / materials id 570324](https://mdr.nims.go.jp/datasets/8257df0c-7577-4597-bcd0-4f607e215b4a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 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>  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>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  96</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 281.170500     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 = 281.170500     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 Te Br   1.0     7.5244168299999998    0.0000001500000000    0.0000000000000000    -0.0000001500000000    7.5244168299999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.9573593500000008 Rb Te Br   4   2  12Direct   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2800009300000000  0.7843574600000001  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2472612700000000   0.2156425400000000  0.2800009300000000  0.5000000000000000   0.7843574600000001  0.7199990700000001  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2527387300000000   0.2199990700000000  0.7156425399999999  0.0000000000000000   0.7800009300000000  0.2843574600000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.7472612700000000   0.7156425399999999  0.7800009300000000  0.0000000000000000   0.2843574600000000  0.2199990700000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.7527387300000000   0.7199990700000001  0.2156425400000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 281.170500     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