# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/02f3b2ca-6b1b-45c2-9597-5b7fef118cc6/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 RbAuBr3 / C2/m (12) / materials id 27300](https://mdr.nims.go.jp/datasets/8149bc0c-8e36-4e8d-9df6-43de922b1726)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>    <rc><c>  16</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 = 298.925900     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 = 298.925900     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 Br Rb Au   1.0    12.8972543300000009    0.0000000000000000   -0.0366905600000000     0.0000000000000000    7.3934115800000004    0.0000000000000000    -3.9587240900000000    0.0000000000000000    6.7593654000000001 Br Rb Au  12   4   4Direct   0.4769960500000000  0.2629638700000000  0.2032813200000000   0.0230039500000000  0.7629638700000000  0.7967186800000000   0.0230039500000000  0.2370361300000000  0.7967186800000000   0.4769960500000000  0.7370361300000000  0.2032813200000000   0.2190563800000000  0.5000000000000000  0.6655378800000000   0.2809436200000000  0.0000000000000000  0.3344621200000000   0.9769960500000000  0.7629638700000000  0.2032813200000000   0.5230039500000000  0.2629638700000000  0.7967186800000000   0.5230039500000000  0.7370361300000000  0.7967186800000000   0.9769960500000000  0.2370361300000000  0.2032813200000000   0.7190563800000001  0.0000000000000000  0.6655378800000000   0.7809436199999999  0.5000000000000000  0.3344621200000000   0.2643769700000000  0.0000000000000000  0.7695424600000000   0.2356230300000000  0.5000000000000000  0.2304575400000000   0.7643769700000000  0.5000000000000000  0.7695424600000000   0.7356230300000000  0.0000000000000000  0.2304575400000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 298.925900     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     3 0.000 0.000 0.000